./iterations/neb0_image05_iter70_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 02:55:43
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 0.769 0.542- 6 1.58 4 1.58 5 1.58 3 1.83
2 0.306 0.365 0.505- 8 1.57 10 1.58 11 1.60 7 1.60
3 0.402 0.614 0.549- 9 1.36 1 1.83
4 0.316 0.836 0.399- 1 1.58
5 0.376 0.853 0.655- 1 1.58
6 0.154 0.744 0.577- 1 1.58
7 0.206 0.466 0.578- 2 1.60
8 0.364 0.272 0.618- 2 1.57
9 0.524 0.647 0.498- 3 1.36
10 0.211 0.295 0.400- 2 1.58
11 0.427 0.415 0.414- 2 1.60
12 0.635 0.295 0.513-
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)
0.305254060 0.769030320 0.541633250
0.305692490 0.365131270 0.505062500
0.402168740 0.613810300 0.549195380
0.315503680 0.835737710 0.399035200
0.376276040 0.853428040 0.654892280
0.153591270 0.743932380 0.576754290
0.206413570 0.466305970 0.578311460
0.363515710 0.272431330 0.617598030
0.523641030 0.647375170 0.497551690
0.210680700 0.295235420 0.399901840
0.426963610 0.415162330 0.414269810
0.634702840 0.295171550 0.513065000
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)
0.30525406 0.76903032 0.54163325
0.30569249 0.36513127 0.50506250
0.40216874 0.61381030 0.54919538
0.31550368 0.83573771 0.39903520
0.37627604 0.85342804 0.65489228
0.15359127 0.74393238 0.57675429
0.20641357 0.46630597 0.57831146
0.36351571 0.27243133 0.61759803
0.52364103 0.64737517 0.49755169
0.21068070 0.29523542 0.39990184
0.42696361 0.41516233 0.41426981
0.63470284 0.29517155 0.51306500
position of ions in cartesian coordinates (Angst):
3.05254060 7.69030320 5.41633250
3.05692490 3.65131270 5.05062500
4.02168740 6.13810300 5.49195380
3.15503680 8.35737710 3.99035200
3.76276040 8.53428040 6.54892280
1.53591270 7.43932380 5.76754290
2.06413570 4.66305970 5.78311460
3.63515710 2.72431330 6.17598030
5.23641030 6.47375170 4.97551690
2.10680700 2.95235420 3.99901840
4.26963610 4.15162330 4.14269810
6.34702840 2.95171550 5.13065000
--------------------------------------------------------------------------------------------------------
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 2276
Maximum index for augmentation-charges 4059 (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) : 0.7876613E+03 (-0.2594885E+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 = 1497.80429448
-Hartree energ DENC = -6997.71551522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67297449
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01655706
eigenvalues EBANDS = -459.93090366
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.66127580 eV
energy without entropy = 787.64471874 energy(sigma->0) = 787.65575678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6881072E+03 (-0.6725471E+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 = 1497.80429448
-Hartree energ DENC = -6997.71551522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67297449
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00537689
eigenvalues EBANDS = -1148.02693175
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.55406754 eV
energy without entropy = 99.54869065 energy(sigma->0) = 99.55227524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1615203E+03 (-0.1610472E+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 = 1497.80429448
-Hartree energ DENC = -6997.71551522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67297449
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00346205
eigenvalues EBANDS = -1309.54535905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.96627459 eV
energy without entropy = -61.96973665 energy(sigma->0) = -61.96742861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4339861E+01 (-0.4324120E+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 = 1497.80429448
-Hartree energ DENC = -6997.71551522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67297449
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162688
eigenvalues EBANDS = -1313.89338454
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.30613526 eV
energy without entropy = -66.31776214 energy(sigma->0) = -66.31001088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.9181912E-01 (-0.9172507E-01)
number of electron 75.9999489 magnetization
augmentation part 12.0818851 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20774E+01
rms(prec ) = 0.25641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -6997.71551522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67297449
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1313.98517304
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.39795438 eV
energy without entropy = -66.40955064 energy(sigma->0) = -66.40181980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1886572E+01 (-0.9484597E+01)
number of electron 75.9999577 magnetization
augmentation part 10.9974107 magnetization
Broyden mixing:
rms(total) = 0.20077E+01 rms(broyden)= 0.20041E+01
rms(prec ) = 0.26719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
0.5263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7097.48803577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64829558
PAW double counting = 6559.69689094 -6574.65639451
entropy T*S EENTRO = -0.14279545
eigenvalues EBANDS = -1216.10614180
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.51138274 eV
energy without entropy = -64.36858729 energy(sigma->0) = -64.46378425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3386183E+01 (-0.3836906E+01)
number of electron 75.9999518 magnetization
augmentation part 11.3016313 magnetization
Broyden mixing:
rms(total) = 0.10693E+01 rms(broyden)= 0.10650E+01
rms(prec ) = 0.14535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
1.3590 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7097.48354320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34637973
PAW double counting = 7062.38082469 -7076.34454535
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -1213.57271087
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.12519983 eV
energy without entropy = -61.13679672 energy(sigma->0) = -61.12906546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1757651E+01 (-0.1616581E+00)
number of electron 75.9999550 magnetization
augmentation part 11.1117339 magnetization
Broyden mixing:
rms(total) = 0.50783E+00 rms(broyden)= 0.50596E+00
rms(prec ) = 0.63843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
1.7164 1.0224 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7107.19249593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18585663
PAW double counting = 8167.95276251 -8181.16250634
entropy T*S EENTRO = -0.12836170
eigenvalues EBANDS = -1203.55960253
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36754909 eV
energy without entropy = -59.23918739 energy(sigma->0) = -59.32476186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6172495E+00 (-0.3157928E+00)
number of electron 75.9999519 magnetization
augmentation part 11.2578448 magnetization
Broyden mixing:
rms(total) = 0.73919E+00 rms(broyden)= 0.73749E+00
rms(prec ) = 0.11553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
2.1651 0.8748 0.8748 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7109.78896453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32217294
PAW double counting = 8848.74360160 -8861.22895929
entropy T*S EENTRO = 0.02196287
eigenvalues EBANDS = -1202.59141044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98479859 eV
energy without entropy = -60.00676146 energy(sigma->0) = -59.99211955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4725224E-01 (-0.1071296E+01)
number of electron 75.9999567 magnetization
augmentation part 11.0185743 magnetization
Broyden mixing:
rms(total) = 0.13185E+01 rms(broyden)= 0.13125E+01
rms(prec ) = 0.19407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8374
2.1023 0.9850 0.7034 0.2978 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7111.93713319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61924580
PAW double counting = 9151.05857173 -9163.31583275
entropy T*S EENTRO = -0.10942924
eigenvalues EBANDS = -1200.78976697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93754635 eV
energy without entropy = -59.82811711 energy(sigma->0) = -59.90106993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.5594528E+00 (-0.5405084E+00)
number of electron 75.9999520 magnetization
augmentation part 11.2455251 magnetization
Broyden mixing:
rms(total) = 0.70471E+00 rms(broyden)= 0.69697E+00
rms(prec ) = 0.10984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
2.1796 1.0581 0.7094 0.7094 0.3301 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7111.98683816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60592122
PAW double counting = 9093.31938581 -9105.60134510
entropy T*S EENTRO = 0.07510148
eigenvalues EBANDS = -1200.32711704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37809351 eV
energy without entropy = -59.45319500 energy(sigma->0) = -59.40312734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.9065368E-01 (-0.1954233E+00)
number of electron 75.9999567 magnetization
augmentation part 11.0391438 magnetization
Broyden mixing:
rms(total) = 0.10489E+01 rms(broyden)= 0.10453E+01
rms(prec ) = 0.16077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
2.3953 1.3027 1.0544 0.4829 0.4829 0.3069 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7111.94392641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59798965
PAW double counting = 9135.43975281 -9147.66391221
entropy T*S EENTRO = -0.14069447
eigenvalues EBANDS = -1200.29475484
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46874719 eV
energy without entropy = -59.32805272 energy(sigma->0) = -59.42184904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.1383067E+00 (-0.1271438E+00)
number of electron 75.9999530 magnetization
augmentation part 11.1967893 magnetization
Broyden mixing:
rms(total) = 0.37428E+00 rms(broyden)= 0.36820E+00
rms(prec ) = 0.57563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
2.3896 1.5569 1.0204 0.5460 0.5460 0.4115 0.3127 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.71195444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68700743
PAW double counting = 9174.96716389 -9187.14799176
entropy T*S EENTRO = -0.02321116
eigenvalues EBANDS = -1198.63825273
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33044050 eV
energy without entropy = -59.30722934 energy(sigma->0) = -59.32270344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1026018E+00 (-0.3733279E-02)
number of electron 75.9999522 magnetization
augmentation part 11.2317415 magnetization
Broyden mixing:
rms(total) = 0.62435E+00 rms(broyden)= 0.62369E+00
rms(prec ) = 0.97561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
2.4816 1.9688 0.9762 0.7934 0.4747 0.4747 0.3097 0.4960 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.55836676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64354178
PAW double counting = 9146.50459055 -9158.66615756
entropy T*S EENTRO = 0.04471787
eigenvalues EBANDS = -1198.93816649
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43304234 eV
energy without entropy = -59.47776021 energy(sigma->0) = -59.44794830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.9201475E-01 (-0.4604902E-02)
number of electron 75.9999535 magnetization
augmentation part 11.1796143 magnetization
Broyden mixing:
rms(total) = 0.19622E+00 rms(broyden)= 0.19512E+00
rms(prec ) = 0.30607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
2.5634 2.1159 1.0187 0.8322 0.8322 0.4749 0.4749 0.3108 0.4172 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.44493374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66620031
PAW double counting = 9136.37106463 -9148.52128299
entropy T*S EENTRO = -0.06407977
eigenvalues EBANDS = -1198.88479430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34102759 eV
energy without entropy = -59.27694782 energy(sigma->0) = -59.31966767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.1787004E-01 (-0.1942361E-02)
number of electron 75.9999542 magnetization
augmentation part 11.1466341 magnetization
Broyden mixing:
rms(total) = 0.10103E+00 rms(broyden)= 0.98925E-01
rms(prec ) = 0.14058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.6596 2.1955 1.0516 0.9226 0.9226 0.6657 0.4597 0.4597 0.3100 0.4118
0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.37411226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65813589
PAW double counting = 9125.08737045 -9137.23114099
entropy T*S EENTRO = -0.10820419
eigenvalues EBANDS = -1198.92774480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.35889763 eV
energy without entropy = -59.25069344 energy(sigma->0) = -59.32282957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.9158631E-02 (-0.7556669E-03)
number of electron 75.9999538 magnetization
augmentation part 11.1635527 magnetization
Broyden mixing:
rms(total) = 0.60783E-01 rms(broyden)= 0.60488E-01
rms(prec ) = 0.93499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
2.8058 2.2158 1.5943 0.9907 0.7657 0.7657 0.4683 0.4683 0.5096 0.1554
0.3105 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.31415853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64666313
PAW double counting = 9123.65083739 -9135.79255403
entropy T*S EENTRO = -0.08822016
eigenvalues EBANDS = -1199.00742233
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36805626 eV
energy without entropy = -59.27983610 energy(sigma->0) = -59.33864954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.4130510E-02 (-0.1301027E-03)
number of electron 75.9999537 magnetization
augmentation part 11.1682559 magnetization
Broyden mixing:
rms(total) = 0.98417E-01 rms(broyden)= 0.98285E-01
rms(prec ) = 0.15313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
3.3262 2.3567 2.3567 1.0347 1.0347 0.8431 0.8431 0.4671 0.4671 0.1554
0.3103 0.4176 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.23864203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64148847
PAW double counting = 9125.13502667 -9137.27860746
entropy T*S EENTRO = -0.08151835
eigenvalues EBANDS = -1199.08673235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37218677 eV
energy without entropy = -59.29066842 energy(sigma->0) = -59.34501399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.8600442E-03 (-0.1124724E-03)
number of electron 75.9999539 magnetization
augmentation part 11.1610171 magnetization
Broyden mixing:
rms(total) = 0.42105E-01 rms(broyden)= 0.42008E-01
rms(prec ) = 0.64825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
3.8151 2.3920 2.3920 1.0407 1.0407 0.9107 0.9107 0.8846 0.4674 0.4674
0.1554 0.3103 0.4209 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.15001279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63928964
PAW double counting = 9127.99959219 -9140.14878437
entropy T*S EENTRO = -0.09084289
eigenvalues EBANDS = -1199.15908687
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37304682 eV
energy without entropy = -59.28220392 energy(sigma->0) = -59.34276585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2030956E-02 (-0.2878267E-04)
number of electron 75.9999538 magnetization
augmentation part 11.1622021 magnetization
Broyden mixing:
rms(total) = 0.51073E-01 rms(broyden)= 0.51057E-01
rms(prec ) = 0.79090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
4.4749 2.5529 2.1792 1.4887 1.0224 1.0224 0.8756 0.8756 0.4673 0.4673
0.1554 0.3103 0.5108 0.4193 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.10103259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63530816
PAW double counting = 9130.87984958 -9143.02998204
entropy T*S EENTRO = -0.08946118
eigenvalues EBANDS = -1199.20655797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37507777 eV
energy without entropy = -59.28561660 energy(sigma->0) = -59.34525738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 889
total energy-change (2. order) :-0.4459845E-03 (-0.1940840E-03)
number of electron 75.9999541 magnetization
augmentation part 11.1521541 magnetization
Broyden mixing:
rms(total) = 0.34840E-01 rms(broyden)= 0.34478E-01
rms(prec ) = 0.53152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
5.1175 2.7356 2.1616 1.7678 1.0079 1.0079 0.8713 0.8713 0.7742 0.4675
0.4675 0.1554 0.3103 0.4197 0.3741 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.06430635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63462460
PAW double counting = 9131.60393739 -9143.75494338
entropy T*S EENTRO = -0.10196018
eigenvalues EBANDS = -1199.22967412
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37552376 eV
energy without entropy = -59.27356358 energy(sigma->0) = -59.34153703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.9002044E-03 (-0.2559719E-04)
number of electron 75.9999541 magnetization
augmentation part 11.1498218 magnetization
Broyden mixing:
rms(total) = 0.52546E-01 rms(broyden)= 0.52497E-01
rms(prec ) = 0.81730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
5.6064 2.8691 2.3258 1.7627 0.9888 0.9888 0.8820 0.8820 0.8785 0.8785
0.4673 0.4673 0.1554 0.3103 0.4203 0.3722 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.06175222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63409428
PAW double counting = 9132.47983096 -9144.63140148
entropy T*S EENTRO = -0.10442476
eigenvalues EBANDS = -1199.22956902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37642396 eV
energy without entropy = -59.27199920 energy(sigma->0) = -59.34161571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3958227E-03 (-0.1461728E-03)
number of electron 75.9999539 magnetization
augmentation part 11.1583966 magnetization
Broyden mixing:
rms(total) = 0.20796E-01 rms(broyden)= 0.20416E-01
rms(prec ) = 0.30996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
6.0343 2.9400 2.3548 2.1662 0.9739 0.9739 1.0742 1.0742 1.0370 0.7163
0.7163 0.4673 0.4673 0.1554 0.3103 0.4191 0.3720 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.08223691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63349985
PAW double counting = 9132.74042596 -9144.89183635
entropy T*S EENTRO = -0.09406804
eigenvalues EBANDS = -1199.21861092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37602814 eV
energy without entropy = -59.28196010 energy(sigma->0) = -59.34467213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.4862166E-03 (-0.1033406E-04)
number of electron 75.9999540 magnetization
augmentation part 11.1569722 magnetization
Broyden mixing:
rms(total) = 0.66933E-02 rms(broyden)= 0.66747E-02
rms(prec ) = 0.10328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
6.7245 3.3347 2.4713 2.2345 1.5070 0.9070 0.9070 1.0431 1.0431 0.7986
0.7986 0.7983 0.4673 0.4673 0.1554 0.3103 0.4191 0.3718 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.07252159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63301945
PAW double counting = 9131.87050602 -9144.02148934
entropy T*S EENTRO = -0.09608023
eigenvalues EBANDS = -1199.22674693
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37651435 eV
energy without entropy = -59.28043412 energy(sigma->0) = -59.34448761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1295091E-03 (-0.8476008E-06)
number of electron 75.9999540 magnetization
augmentation part 11.1567235 magnetization
Broyden mixing:
rms(total) = 0.45649E-02 rms(broyden)= 0.45568E-02
rms(prec ) = 0.71278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
7.0813 3.4758 2.5919 2.1508 1.8002 0.9658 0.9658 1.0768 0.9709 0.9709
0.8325 0.8325 0.4673 0.4673 0.6965 0.1554 0.3103 0.4191 0.3717 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.07860482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63332558
PAW double counting = 9131.52641340 -9143.67738452
entropy T*S EENTRO = -0.09638137
eigenvalues EBANDS = -1199.22081039
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37664386 eV
energy without entropy = -59.28026249 energy(sigma->0) = -59.34451674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.5088169E-04 (-0.5275820E-06)
number of electron 75.9999540 magnetization
augmentation part 11.1563660 magnetization
Broyden mixing:
rms(total) = 0.17933E-02 rms(broyden)= 0.17792E-02
rms(prec ) = 0.27412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
7.4009 3.6883 2.7523 2.3059 1.8620 0.9474 0.9474 1.0624 1.0333 1.0333
0.8552 0.7635 0.7635 0.4673 0.4673 0.1554 0.3103 0.4189 0.3717 0.3487
0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.07981639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63346067
PAW double counting = 9131.47249434 -9143.62335432
entropy T*S EENTRO = -0.09680109
eigenvalues EBANDS = -1199.21947622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37669475 eV
energy without entropy = -59.27989366 energy(sigma->0) = -59.34442772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1262966E-04 (-0.3450951E-06)
number of electron 75.9999540 magnetization
augmentation part 11.1559660 magnetization
Broyden mixing:
rms(total) = 0.17171E-02 rms(broyden)= 0.17000E-02
rms(prec ) = 0.25661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
7.4692 3.9302 2.7199 2.3283 1.8794 0.9670 0.9670 1.1062 1.1062 0.9771
0.9426 0.9426 0.7541 0.7541 0.4673 0.4673 0.1554 0.3103 0.4191 0.3717
0.3473 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.07916491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63347414
PAW double counting = 9131.44353806 -9143.59436854
entropy T*S EENTRO = -0.09729320
eigenvalues EBANDS = -1199.21969119
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37670738 eV
energy without entropy = -59.27941418 energy(sigma->0) = -59.34427631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.5987606E-05 (-0.5857019E-07)
number of electron 75.9999540 magnetization
augmentation part 11.1559660 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1497.80429448
-Hartree energ DENC = -7113.07939359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63342419
PAW double counting = 9131.49134397 -9143.64215220
entropy T*S EENTRO = -0.09727591
eigenvalues EBANDS = -1199.21945808
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37671336 eV
energy without entropy = -59.27943745 energy(sigma->0) = -59.34428806
--------------------------------------------------------------------------------------------------------
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 -96.4982 2 -95.9264 3 -76.9151 4 -86.5382 5 -86.5142
6 -86.4698 7 -85.8987 8 -85.6875 9 -88.2823 10 -85.5371
11 -85.8242 12 -83.3213
E-fermi : -7.0857 XC(G=0): -2.2431 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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45 1.2204 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.6420 2.00000
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24 -10.8774 2.00000
25 -10.8576 2.00000
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37 -7.1918 1.77241
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42 0.2402 0.00000
43 0.7485 0.00000
44 0.8772 0.00000
45 1.3778 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9800 2.00000
2 -31.1442 2.00000
3 -30.6414 2.00000
4 -30.5067 2.00000
5 -30.4487 2.00000
6 -29.8771 2.00000
7 -29.7159 2.00000
8 -29.5247 2.00000
9 -25.8761 2.00000
10 -20.7609 2.00000
11 -15.1265 2.00000
12 -14.1189 2.00000
13 -13.7710 2.00000
14 -13.2901 2.00000
15 -13.0309 2.00000
16 -12.6814 2.00000
17 -12.5644 2.00000
18 -12.3380 2.00000
19 -12.1705 2.00000
20 -11.9515 2.00000
21 -11.4701 2.00000
22 -11.3659 2.00000
23 -11.3385 2.00000
24 -10.8776 2.00000
25 -10.8589 2.00000
26 -10.7696 2.00000
27 -10.6520 2.00000
28 -10.5742 2.00000
29 -10.5147 2.00000
30 -10.4301 2.00000
31 -10.3308 2.00000
32 -9.6706 2.00000
33 -9.5564 2.00000
34 -9.4188 2.00000
35 -7.7346 2.00004
36 -7.2069 1.84530
37 -7.1916 1.77159
38 -7.1899 1.76253
39 -7.0408 0.62980
40 -1.5125 0.00000
41 -0.8566 0.00000
42 -0.2688 0.00000
43 1.0941 0.00000
44 1.2176 0.00000
45 1.4796 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9799 2.00000
2 -31.1442 2.00000
3 -30.6418 2.00000
4 -30.5067 2.00000
5 -30.4488 2.00000
6 -29.8771 2.00000
7 -29.7157 2.00000
8 -29.5245 2.00000
9 -25.8761 2.00000
10 -20.7610 2.00000
11 -15.1265 2.00000
12 -14.1187 2.00000
13 -13.7712 2.00000
14 -13.2899 2.00000
15 -13.0313 2.00000
16 -12.6811 2.00000
17 -12.5638 2.00000
18 -12.3383 2.00000
19 -12.1703 2.00000
20 -11.9507 2.00000
21 -11.4735 2.00000
22 -11.3663 2.00000
23 -11.3377 2.00000
24 -10.8773 2.00000
25 -10.8577 2.00000
26 -10.7697 2.00000
27 -10.6514 2.00000
28 -10.5753 2.00000
29 -10.5116 2.00000
30 -10.4329 2.00000
31 -10.3311 2.00000
32 -9.6707 2.00000
33 -9.5558 2.00000
34 -9.4186 2.00000
35 -7.7335 2.00005
36 -7.2069 1.84534
37 -7.1916 1.77163
38 -7.1900 1.76285
39 -7.0408 0.63027
40 -1.5189 0.00000
41 -0.9854 0.00000
42 0.2320 0.00000
43 0.5530 0.00000
44 1.0631 0.00000
45 1.3527 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9799 2.00000
2 -31.1442 2.00000
3 -30.6421 2.00000
4 -30.5066 2.00000
5 -30.4487 2.00000
6 -29.8767 2.00000
7 -29.7158 2.00000
8 -29.5240 2.00000
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10 -20.7609 2.00000
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12 -14.1189 2.00000
13 -13.7708 2.00000
14 -13.2901 2.00000
15 -13.0307 2.00000
16 -12.6812 2.00000
17 -12.5641 2.00000
18 -12.3378 2.00000
19 -12.1704 2.00000
20 -11.9514 2.00000
21 -11.4698 2.00000
22 -11.3661 2.00000
23 -11.3386 2.00000
24 -10.8773 2.00000
25 -10.8589 2.00000
26 -10.7693 2.00000
27 -10.6527 2.00000
28 -10.5745 2.00000
29 -10.5144 2.00000
30 -10.4308 2.00000
31 -10.3307 2.00000
32 -9.6701 2.00000
33 -9.5559 2.00000
34 -9.4187 2.00000
35 -7.7341 2.00005
36 -7.2072 1.84637
37 -7.1918 1.77229
38 -7.1897 1.76166
39 -7.0403 0.62604
40 -1.5272 0.00000
41 -0.8194 0.00000
42 -0.2138 0.00000
43 0.9980 0.00000
44 1.1767 0.00000
45 1.2177 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9798 2.00000
2 -31.1442 2.00000
3 -30.6420 2.00000
4 -30.5065 2.00000
5 -30.4488 2.00000
6 -29.8768 2.00000
7 -29.7155 2.00000
8 -29.5245 2.00000
9 -25.8761 2.00000
10 -20.7609 2.00000
11 -15.1265 2.00000
12 -14.1189 2.00000
13 -13.7709 2.00000
14 -13.2898 2.00000
15 -13.0309 2.00000
16 -12.6810 2.00000
17 -12.5644 2.00000
18 -12.3380 2.00000
19 -12.1705 2.00000
20 -11.9512 2.00000
21 -11.4698 2.00000
22 -11.3660 2.00000
23 -11.3385 2.00000
24 -10.8775 2.00000
25 -10.8588 2.00000
26 -10.7696 2.00000
27 -10.6525 2.00000
28 -10.5745 2.00000
29 -10.5145 2.00000
30 -10.4306 2.00000
31 -10.3308 2.00000
32 -9.6704 2.00000
33 -9.5558 2.00000
34 -9.4182 2.00000
35 -7.7345 2.00004
36 -7.2070 1.84560
37 -7.1916 1.77125
38 -7.1898 1.76186
39 -7.0404 0.62718
40 -1.5120 0.00000
41 -0.8199 0.00000
42 -0.2165 0.00000
43 0.7539 0.00000
44 1.1182 0.00000
45 1.5026 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9798 2.00000
2 -31.1445 2.00000
3 -30.6421 2.00000
4 -30.5065 2.00000
5 -30.4485 2.00000
6 -29.8768 2.00000
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10 -20.7610 2.00000
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14 -13.2898 2.00000
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24 -10.8771 2.00000
25 -10.8574 2.00000
26 -10.7697 2.00000
27 -10.6518 2.00000
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29 -10.5116 2.00000
30 -10.4331 2.00000
31 -10.3312 2.00000
32 -9.6709 2.00000
33 -9.5556 2.00000
34 -9.4187 2.00000
35 -7.7336 2.00005
36 -7.2072 1.84647
37 -7.1917 1.77208
38 -7.1899 1.76284
39 -7.0407 0.62912
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41 -0.9446 0.00000
42 0.2651 0.00000
43 0.6472 0.00000
44 0.9236 0.00000
45 1.1812 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9789 2.00000
2 -31.1434 2.00000
3 -30.6409 2.00000
4 -30.5055 2.00000
5 -30.4475 2.00000
6 -29.8758 2.00000
7 -29.7147 2.00000
8 -29.5233 2.00000
9 -25.8749 2.00000
10 -20.7606 2.00000
11 -15.1260 2.00000
12 -14.1184 2.00000
13 -13.7701 2.00000
14 -13.2893 2.00000
15 -13.0298 2.00000
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20 -11.9506 2.00000
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24 -10.8763 2.00000
25 -10.8579 2.00000
26 -10.7687 2.00000
27 -10.6516 2.00000
28 -10.5730 2.00000
29 -10.5134 2.00000
30 -10.4295 2.00000
31 -10.3295 2.00000
32 -9.6691 2.00000
33 -9.5548 2.00000
34 -9.4172 2.00000
35 -7.7334 2.00005
36 -7.2061 1.84148
37 -7.1905 1.76575
38 -7.1885 1.75519
39 -7.0391 0.61660
40 -1.5234 0.00000
41 -0.7860 0.00000
42 -0.1672 0.00000
43 0.8397 0.00000
44 1.1867 0.00000
45 1.2949 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
19.943 27.833 0.004 -0.000 -0.003 0.007 -0.000 -0.006
27.833 38.851 0.005 -0.000 -0.004 0.010 -0.001 -0.008
0.004 0.005 4.393 -0.000 0.002 8.197 -0.001 0.004
-0.000 -0.000 -0.000 4.396 -0.000 -0.001 8.203 -0.000
-0.003 -0.004 0.002 -0.000 4.395 0.004 -0.000 8.201
0.007 0.010 8.197 -0.001 0.004 15.307 -0.001 0.007
-0.000 -0.001 -0.001 8.203 -0.000 -0.001 15.317 -0.000
-0.006 -0.008 0.004 -0.000 8.201 0.007 -0.000 15.314
total augmentation occupancy for first ion, spin component: 1
12.852 -6.992 1.320 0.137 -0.694 -0.538 -0.052 0.281
-6.992 4.057 -0.910 -0.090 0.492 0.345 0.031 -0.184
1.320 -0.910 4.796 -0.165 0.648 -1.512 0.069 -0.297
0.137 -0.090 -0.165 6.594 0.178 0.069 -2.280 -0.070
-0.694 0.492 0.648 0.178 6.215 -0.298 -0.070 -2.108
-0.538 0.345 -1.512 0.069 -0.298 0.507 -0.027 0.126
-0.052 0.031 0.069 -2.280 -0.070 -0.027 0.824 0.027
0.281 -0.184 -0.297 -0.070 -2.108 0.126 0.027 0.751
------------------------ 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 567.28048 2489.85883 -1559.33966 -18.07176 122.63378 -180.46862
Hartree 2333.14144 4311.17188 468.85151 -58.57211 116.05878 -111.02219
E(xc) -407.23167 -407.77461 -408.08901 0.21135 -0.04047 -0.35203
Local -3967.33802 -7916.69918 4.73048 89.56351 -238.14859 279.91843
n-local -301.20361 -309.81581 -300.53303 0.04324 1.09914 0.25679
augment 148.38489 154.46305 150.02261 -1.38683 -0.00258 1.18178
Kinetic 1596.31193 1650.57259 1613.70015 -10.65072 -1.14595 10.68039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5759238 -8.1446231 -10.5783037 1.1366879 0.4540947 0.1945417
in kB -16.9445054 -13.0491305 -16.9483184 1.8211756 0.7275403 0.3116903
external PRESSURE = -15.6473181 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
-----------------------------------------------------------------------------------------------
0.237E+02 -.320E+02 -.843E+01 -.229E+02 0.314E+02 0.854E+01 -.842E+00 0.584E+00 -.445E-01 -.784E-02 0.124E-01 -.752E-03
0.367E+02 0.514E+02 0.440E+01 -.379E+02 -.543E+02 -.494E+01 0.117E+01 0.275E+01 0.280E+00 0.287E-02 -.100E-01 -.745E-03
0.367E+02 0.300E+02 -.135E+03 -.527E+02 -.565E+02 0.151E+03 0.161E+02 0.268E+02 -.163E+02 0.630E-03 -.880E-02 0.364E-02
0.244E+02 -.186E+03 0.348E+03 -.213E+02 0.208E+03 -.394E+03 -.293E+01 -.219E+02 0.463E+02 -.358E-02 0.146E-01 -.872E-02
-.122E+03 -.212E+03 -.305E+03 0.144E+03 0.239E+03 0.341E+03 -.229E+02 -.269E+02 -.366E+02 -.100E-03 0.199E-01 0.709E-02
0.381E+03 -.652E+02 -.101E+03 -.431E+03 0.569E+02 0.113E+03 0.500E+02 0.819E+01 -.114E+02 -.135E-01 0.579E-02 0.161E-02
0.321E+03 -.353E+02 -.196E+03 -.352E+03 0.635E+02 0.218E+03 0.314E+02 -.280E+02 -.229E+02 -.126E-01 -.148E-01 0.241E-02
-.612E+02 0.241E+03 -.307E+03 0.817E+02 -.271E+03 0.344E+03 -.205E+02 0.300E+02 -.370E+02 0.152E-01 -.647E-02 -.396E-02
-.453E+03 -.117E+03 0.103E+03 0.500E+03 0.124E+03 -.122E+03 -.476E+02 -.755E+01 0.189E+02 0.427E-01 0.111E-02 -.152E-01
0.267E+03 0.197E+03 0.281E+03 -.297E+03 -.218E+03 -.315E+03 0.302E+02 0.212E+02 0.337E+02 -.122E-03 -.529E-02 -.105E-02
-.193E+03 0.296E+02 0.324E+03 0.232E+03 -.168E+02 -.351E+03 -.392E+02 -.126E+02 0.273E+02 0.202E-01 -.307E-01 -.306E-02
-.256E+03 0.106E+03 -.102E+02 0.257E+03 -.107E+03 0.102E+02 -.881E+00 0.218E+00 0.462E-01 0.480E-02 -.584E-02 -.606E-03
-----------------------------------------------------------------------------------------------
0.593E+01 0.718E+01 -.216E+01 -.114E-12 0.426E-13 0.284E-13 -.598E+01 -.716E+01 0.222E+01 0.486E-01 -.281E-01 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05254 7.69030 5.41633 -0.054875 0.034135 0.069501
3.05692 3.65131 5.05063 -0.000243 -0.132013 -0.266503
4.02169 6.13810 5.49195 0.168311 0.302978 0.235299
3.15504 8.35738 3.99035 0.105756 0.050535 -0.032834
3.76276 8.53428 6.54892 -0.050541 0.228411 -0.001389
1.53591 7.43932 5.76754 0.121853 -0.068673 0.035873
2.06414 4.66306 5.78311 0.025881 0.169019 -0.121739
3.63516 2.72431 6.17598 -0.030086 -0.355814 0.164879
5.23641 6.47375 4.97552 0.087505 0.153307 -0.015814
2.10681 2.95235 3.99902 -0.118276 -0.477107 -0.024630
4.26964 4.15162 4.14270 -0.347644 0.153676 -0.073633
6.34703 2.95172 5.13065 0.092360 -0.058454 0.030989
-----------------------------------------------------------------------------------
total drift: -0.001261 -0.015356 0.042636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.3767133627 eV
energy without entropy= -59.2794374520 energy(sigma->0) = -59.34428806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.946 0.492 2.075
2 0.612 0.951 0.552 2.115
3 1.087 1.816 0.028 2.930
4 1.477 3.744 0.006 5.227
5 1.477 3.741 0.006 5.225
6 1.477 3.743 0.006 5.227
7 1.475 3.750 0.006 5.232
8 1.476 3.752 0.006 5.234
9 1.497 3.627 0.015 5.139
10 1.474 3.755 0.006 5.235
11 1.479 3.737 0.006 5.223
12 1.495 3.550 0.000 5.046
--------------------------------------------------
tot 15.66 37.11 1.13 53.91
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): 197.906
User time (sec): 196.818
System time (sec): 1.088
Elapsed time (sec): 198.082
Maximum memory used (kb): 915996.
Average memory used (kb): N/A
Minor page faults: 204382
Major page faults: 0
Voluntary context switches: 2842