./iterations/neb0_image04_iter9_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:21:33
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 0.310 0.765 0.538- 6 1.58 5 1.59 4 1.59 3 1.82
2 0.310 0.386 0.539- 7 1.64 8 1.65 10 1.66
3 0.382 0.599 0.522- 9 1.41 1 1.82
4 0.316 0.847 0.403- 1 1.59
5 0.385 0.847 0.652- 1 1.59
6 0.159 0.739 0.580- 1 1.58
7 0.175 0.439 0.615- 2 1.64
8 0.342 0.256 0.635- 2 1.65
9 0.512 0.633 0.476- 3 1.41
10 0.264 0.323 0.392- 2 1.66
11 0.482 0.412 0.397- 12 1.70
12 0.587 0.328 0.500- 11 1.70
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)
0.309515990 0.764748360 0.538429810
0.309939910 0.386040170 0.538717510
0.382390340 0.598936930 0.522220910
0.316088800 0.847290930 0.402512540
0.384840470 0.846696290 0.651691940
0.159427540 0.738853810 0.579842690
0.175407540 0.438973560 0.615096240
0.342332390 0.255586360 0.634634540
0.511577670 0.633212780 0.475983400
0.264382710 0.322686910 0.391863310
0.481610150 0.411796700 0.396572550
0.586890230 0.327928990 0.499705300
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)
0.30951599 0.76474836 0.53842981
0.30993991 0.38604017 0.53871751
0.38239034 0.59893693 0.52222091
0.31608880 0.84729093 0.40251254
0.38484047 0.84669629 0.65169194
0.15942754 0.73885381 0.57984269
0.17540754 0.43897356 0.61509624
0.34233239 0.25558636 0.63463454
0.51157767 0.63321278 0.47598340
0.26438271 0.32268691 0.39186331
0.48161015 0.41179670 0.39657255
0.58689023 0.32792899 0.49970530
position of ions in cartesian coordinates (Angst):
3.09515990 7.64748360 5.38429810
3.09939910 3.86040170 5.38717510
3.82390340 5.98936930 5.22220910
3.16088800 8.47290930 4.02512540
3.84840470 8.46696290 6.51691940
1.59427540 7.38853810 5.79842690
1.75407540 4.38973560 6.15096240
3.42332390 2.55586360 6.34634540
5.11577670 6.33212780 4.75983400
2.64382710 3.22686910 3.91863310
4.81610150 4.11796700 3.96572550
5.86890230 3.27928990 4.99705300
--------------------------------------------------------------------------------------------------------
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 2271
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7932413E+03 (-0.2563884E+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 = 1529.48502569
-Hartree energ DENC = -7054.87822397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96092648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00584256
eigenvalues EBANDS = -428.13443678
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.24131753 eV
energy without entropy = 793.24716009 energy(sigma->0) = 793.24326505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6849868E+03 (-0.6683558E+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 = 1529.48502569
-Hartree energ DENC = -7054.87822397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96092648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00424685
eigenvalues EBANDS = -1113.13130799
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.25453573 eV
energy without entropy = 108.25028888 energy(sigma->0) = 108.25312011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1653366E+03 (-0.1647669E+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 = 1529.48502569
-Hartree energ DENC = -7054.87822397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96092648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00896671
eigenvalues EBANDS = -1278.47263811
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.08207453 eV
energy without entropy = -57.09104124 energy(sigma->0) = -57.08506343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4895624E+01 (-0.4851277E+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 = 1529.48502569
-Hartree energ DENC = -7054.87822397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96092648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.02539874
eigenvalues EBANDS = -1283.33389663
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.97769850 eV
energy without entropy = -61.95229976 energy(sigma->0) = -61.96923225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1503394E+00 (-0.1491945E+00)
number of electron 75.9999912 magnetization
augmentation part 11.9737182 magnetization
Broyden mixing:
rms(total) = 0.17645E+01 rms(broyden)= 0.17601E+01
rms(prec ) = 0.21387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7054.87822397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96092648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.03182911
eigenvalues EBANDS = -1283.47780561
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12803785 eV
energy without entropy = -62.09620875 energy(sigma->0) = -62.11742815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2976533E+01 (-0.4106798E+01)
number of electron 75.9999904 magnetization
augmentation part 10.9695772 magnetization
Broyden mixing:
rms(total) = 0.13669E+01 rms(broyden)= 0.13632E+01
rms(prec ) = 0.16261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7151.49548958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36765570
PAW double counting = 6281.13013230 -6295.60838018
entropy T*S EENTRO = 0.02391189
eigenvalues EBANDS = -1187.78686486
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.15150525 eV
energy without entropy = -59.17541714 energy(sigma->0) = -59.15947588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1123387E+01 (-0.1790278E+01)
number of electron 75.9999938 magnetization
augmentation part 11.3690532 magnetization
Broyden mixing:
rms(total) = 0.13311E+01 rms(broyden)= 0.13233E+01
rms(prec ) = 0.19429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
1.2975 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7147.08620694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22245384
PAW double counting = 6821.35458937 -6834.61418884
entropy T*S EENTRO = 0.01325597
eigenvalues EBANDS = -1192.13555145
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.02811856 eV
energy without entropy = -58.04137453 energy(sigma->0) = -58.03253722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.2569618E+00 (-0.4103156E+01)
number of electron 75.9999904 magnetization
augmentation part 10.9476182 magnetization
Broyden mixing:
rms(total) = 0.85418E+00 rms(broyden)= 0.84388E+00
rms(prec ) = 0.11203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
1.6166 1.0333 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.14383767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96993142
PAW double counting = 7446.50315728 -7459.33836550
entropy T*S EENTRO = 0.02593082
eigenvalues EBANDS = -1182.51942623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.28508041 eV
energy without entropy = -58.31101123 energy(sigma->0) = -58.29372401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.6825314E+00 (-0.1173143E+00)
number of electron 75.9999902 magnetization
augmentation part 10.9908568 magnetization
Broyden mixing:
rms(total) = 0.64132E+00 rms(broyden)= 0.64054E+00
rms(prec ) = 0.87894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
1.8049 1.0390 0.2500 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7156.92242207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98809364
PAW double counting = 7876.77070579 -7888.84643718
entropy T*S EENTRO = 0.01161119
eigenvalues EBANDS = -1183.82162988
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.60254902 eV
energy without entropy = -57.61416022 energy(sigma->0) = -57.60641942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3462772E+00 (-0.4611884E-01)
number of electron 75.9999903 magnetization
augmentation part 10.9988626 magnetization
Broyden mixing:
rms(total) = 0.47324E+00 rms(broyden)= 0.47304E+00
rms(prec ) = 0.66169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
2.2063 1.1605 1.1605 0.2447 0.4340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7157.77460407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06357839
PAW double counting = 7981.94403314 -7993.85370331
entropy T*S EENTRO = 0.03752107
eigenvalues EBANDS = -1182.89062656
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.25627187 eV
energy without entropy = -57.29379293 energy(sigma->0) = -57.26877889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3971655E+00 (-0.7734918E+00)
number of electron 75.9999940 magnetization
augmentation part 11.3182480 magnetization
Broyden mixing:
rms(total) = 0.13310E+01 rms(broyden)= 0.13215E+01
rms(prec ) = 0.19130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
2.3015 1.0650 1.0650 0.2389 0.4821 0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7157.84507451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08197201
PAW double counting = 8035.48214974 -8047.25637620
entropy T*S EENTRO = 0.04934515
eigenvalues EBANDS = -1183.38298299
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.65343732 eV
energy without entropy = -57.70278248 energy(sigma->0) = -57.66988571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) : 0.5153437E+00 (-0.7872316E+00)
number of electron 75.9999903 magnetization
augmentation part 10.9982902 magnetization
Broyden mixing:
rms(total) = 0.44668E+00 rms(broyden)= 0.42807E+00
rms(prec ) = 0.61891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.5225 1.5390 0.9401 0.9401 0.2340 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.04863066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22694261
PAW double counting = 8074.38558372 -8086.12103361
entropy T*S EENTRO = 0.04995016
eigenvalues EBANDS = -1181.84843535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.13809365 eV
energy without entropy = -57.18804382 energy(sigma->0) = -57.15474371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 755
total energy-change (2. order) :-0.1104681E+00 (-0.6502898E-02)
number of electron 75.9999904 magnetization
augmentation part 11.0178559 magnetization
Broyden mixing:
rms(total) = 0.33286E+00 rms(broyden)= 0.33244E+00
rms(prec ) = 0.47970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.4750 1.6322 0.9876 0.7902 0.7902 0.2358 0.3967 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.26175761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15258167
PAW double counting = 8062.37230275 -8074.07454894
entropy T*S EENTRO = 0.03594140
eigenvalues EBANDS = -1181.69061049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.24856174 eV
energy without entropy = -57.28450313 energy(sigma->0) = -57.26054220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.4858101E-01 (-0.9751450E-02)
number of electron 75.9999909 magnetization
augmentation part 11.0568915 magnetization
Broyden mixing:
rms(total) = 0.10325E+00 rms(broyden)= 0.10178E+00
rms(prec ) = 0.14704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
2.4855 1.6846 0.8671 0.8671 0.5617 0.5617 0.4841 0.2353 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.32928281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16659180
PAW double counting = 8048.68004881 -8060.38643640
entropy T*S EENTRO = 0.00168032
eigenvalues EBANDS = -1181.55011193
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.19998073 eV
energy without entropy = -57.20166105 energy(sigma->0) = -57.20054084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.2098399E-01 (-0.2024666E-03)
number of electron 75.9999909 magnetization
augmentation part 11.0590633 magnetization
Broyden mixing:
rms(total) = 0.89506E-01 rms(broyden)= 0.89396E-01
rms(prec ) = 0.13012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.3504 2.1901 0.9247 0.9247 1.0904 0.9039 0.9039 0.2355 0.3973 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.23052957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14919556
PAW double counting = 8041.55265768 -8053.25077335
entropy T*S EENTRO = -0.00049533
eigenvalues EBANDS = -1181.65854920
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.22096472 eV
energy without entropy = -57.22046939 energy(sigma->0) = -57.22079961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.9208672E-02 (-0.8652296E-02)
number of electron 75.9999914 magnetization
augmentation part 11.1013807 magnetization
Broyden mixing:
rms(total) = 0.14749E+00 rms(broyden)= 0.14575E+00
rms(prec ) = 0.21149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.5386 2.5386 1.5307 0.8539 0.8539 1.0076 1.0076 0.7033 0.3978 0.3978
0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.08567176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13874628
PAW double counting = 8026.54217804 -8038.23352107
entropy T*S EENTRO = -0.02363601
eigenvalues EBANDS = -1181.78579834
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23017339 eV
energy without entropy = -57.20653738 energy(sigma->0) = -57.22229472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2610627E-02 (-0.6127403E-02)
number of electron 75.9999910 magnetization
augmentation part 11.0671741 magnetization
Broyden mixing:
rms(total) = 0.47819E-01 rms(broyden)= 0.45970E-01
rms(prec ) = 0.66328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.7493 2.2939 1.6866 1.0664 1.0129 1.0129 0.8231 0.8231 0.2355 0.3966
0.3966 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7159.02769448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13800069
PAW double counting = 8027.52162420 -8039.20404330
entropy T*S EENTRO = -0.00646162
eigenvalues EBANDS = -1181.86651775
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.22756277 eV
energy without entropy = -57.22110115 energy(sigma->0) = -57.22540889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.4981991E-02 (-0.9613629E-03)
number of electron 75.9999912 magnetization
augmentation part 11.0809900 magnetization
Broyden mixing:
rms(total) = 0.31009E-01 rms(broyden)= 0.30688E-01
rms(prec ) = 0.45067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
2.7565 2.7130 2.0710 1.0397 1.0397 1.0550 0.8705 0.8705 0.8435 0.2355
0.3970 0.3970 0.5182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.97361349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13369135
PAW double counting = 8027.40677351 -8039.08774923
entropy T*S EENTRO = -0.01445125
eigenvalues EBANDS = -1181.91472512
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23254476 eV
energy without entropy = -57.21809350 energy(sigma->0) = -57.22772767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.3297439E-03 (-0.4690635E-04)
number of electron 75.9999911 magnetization
augmentation part 11.0782345 magnetization
Broyden mixing:
rms(total) = 0.16504E-01 rms(broyden)= 0.16498E-01
rms(prec ) = 0.24275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
3.1249 2.4058 2.0288 1.1699 1.1699 0.8595 0.8595 1.0432 0.9244 0.9244
0.2355 0.3970 0.3970 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.91587510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13187509
PAW double counting = 8027.82724315 -8039.50766958
entropy T*S EENTRO = -0.01309485
eigenvalues EBANDS = -1181.97288269
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23287450 eV
energy without entropy = -57.21977965 energy(sigma->0) = -57.22850955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.5991349E-03 (-0.2018755E-04)
number of electron 75.9999911 magnetization
augmentation part 11.0799750 magnetization
Broyden mixing:
rms(total) = 0.26684E-01 rms(broyden)= 0.26671E-01
rms(prec ) = 0.38728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
4.1307 2.6582 2.1734 2.1734 0.9657 0.9657 0.8803 0.8803 1.0476 0.9173
0.9173 0.2355 0.3970 0.3970 0.5143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.87973435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13080964
PAW double counting = 8028.13919819 -8039.82134832
entropy T*S EENTRO = -0.01404180
eigenvalues EBANDS = -1182.00588647
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23347364 eV
energy without entropy = -57.21943184 energy(sigma->0) = -57.22879304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.1253727E-03 (-0.8193993E-04)
number of electron 75.9999911 magnetization
augmentation part 11.0759805 magnetization
Broyden mixing:
rms(total) = 0.47948E-02 rms(broyden)= 0.43970E-02
rms(prec ) = 0.63389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
5.0018 2.6351 2.1954 2.1954 1.3681 1.0693 1.0693 0.8564 0.8564 0.9829
0.9829 0.8650 0.2355 0.3970 0.3970 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.85737218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13034645
PAW double counting = 8028.52756924 -8040.21174121
entropy T*S EENTRO = -0.01167711
eigenvalues EBANDS = -1182.02800293
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23334826 eV
energy without entropy = -57.22167116 energy(sigma->0) = -57.22945589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4271150E-03 (-0.4030413E-05)
number of electron 75.9999911 magnetization
augmentation part 11.0753274 magnetization
Broyden mixing:
rms(total) = 0.92732E-03 rms(broyden)= 0.57490E-03
rms(prec ) = 0.89288E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
5.4835 2.8351 2.3454 1.9413 1.9413 1.0513 1.0513 0.8492 0.8492 1.0288
0.9296 0.9296 0.8822 0.2355 0.3970 0.3970 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.85645829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13041055
PAW double counting = 8028.59948849 -8040.28381833
entropy T*S EENTRO = -0.01127403
eigenvalues EBANDS = -1182.02965325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23377538 eV
energy without entropy = -57.22250134 energy(sigma->0) = -57.23001737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.9485231E-04 (-0.1726353E-05)
number of electron 75.9999911 magnetization
augmentation part 11.0747959 magnetization
Broyden mixing:
rms(total) = 0.24198E-02 rms(broyden)= 0.23847E-02
rms(prec ) = 0.34517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
6.6206 3.0176 2.4641 2.0027 2.0027 1.0595 1.0595 1.1229 1.1229 0.8504
0.8504 0.9369 0.9369 0.8495 0.2355 0.3970 0.3970 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.85324677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13043364
PAW double counting = 8028.71825217 -8040.40271214
entropy T*S EENTRO = -0.01098947
eigenvalues EBANDS = -1182.03313714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23387023 eV
energy without entropy = -57.22288076 energy(sigma->0) = -57.23020707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1719806E-04 (-0.1886738E-05)
number of electron 75.9999911 magnetization
augmentation part 11.0753940 magnetization
Broyden mixing:
rms(total) = 0.98103E-03 rms(broyden)= 0.95455E-03
rms(prec ) = 0.13901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
7.1714 3.1645 2.4148 2.4148 2.0972 1.5361 1.0594 1.0594 0.8522 0.8522
1.0155 1.0155 0.9656 0.9656 0.8435 0.2355 0.3970 0.3970 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.85015642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13029950
PAW double counting = 8028.65604491 -8040.34049240
entropy T*S EENTRO = -0.01133460
eigenvalues EBANDS = -1182.03577789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23388743 eV
energy without entropy = -57.22255282 energy(sigma->0) = -57.23010923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1396147E-04 (-0.3584528E-06)
number of electron 75.9999911 magnetization
augmentation part 11.0751784 magnetization
Broyden mixing:
rms(total) = 0.31853E-03 rms(broyden)= 0.31023E-03
rms(prec ) = 0.45202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.3124 3.2098 2.6568 2.1891 2.1891 1.3728 1.3728 1.0635 1.0635 0.2355
1.0439 1.0439 0.8511 0.8511 0.9013 0.9013 0.8385 0.3970 0.3970 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.84733932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13019494
PAW double counting = 8028.62707280 -8040.31134464
entropy T*S EENTRO = -0.01121669
eigenvalues EBANDS = -1182.03879795
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23390139 eV
energy without entropy = -57.22268470 energy(sigma->0) = -57.23016249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.6680978E-05 (-0.4658183E-07)
number of electron 75.9999911 magnetization
augmentation part 11.0751784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1529.48502569
-Hartree energ DENC = -7158.84755854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13023333
PAW double counting = 8028.62904758 -8040.31333492
entropy T*S EENTRO = -0.01118829
eigenvalues EBANDS = -1182.03863671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23390807 eV
energy without entropy = -57.22271978 energy(sigma->0) = -57.23017864
--------------------------------------------------------------------------------------------------------
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 -96.2634 2 -97.1041 3 -76.2255 4 -86.1040 5 -86.0994
6 -86.1278 7 -85.7982 8 -85.7833 9 -87.0690 10 -85.3891
11 -85.9885 12 -85.1395
E-fermi : -6.6727 XC(G=0): -2.2304 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.5346 2.00000
2 -30.7243 2.00000
3 -30.1585 2.00000
4 -30.0853 2.00000
5 -30.0297 2.00000
6 -29.6861 2.00000
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17 -12.1321 2.00000
18 -12.0396 2.00000
19 -11.8388 2.00000
20 -11.6028 2.00000
21 -11.2047 2.00000
22 -11.0395 2.00000
23 -10.9648 2.00000
24 -10.9540 2.00000
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38 -6.8024 1.88129
39 -6.5412 0.11159
40 -3.6269 -0.00000
41 -1.8647 -0.00000
42 -0.4142 0.00000
43 0.5556 0.00000
44 0.6993 0.00000
45 1.2820 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.5359 2.00000
2 -30.7258 2.00000
3 -30.1598 2.00000
4 -30.0864 2.00000
5 -30.0310 2.00000
6 -29.6872 2.00000
7 -29.4723 2.00000
8 -29.1736 2.00000
9 -26.8443 2.00000
10 -20.3086 2.00000
11 -14.5782 2.00000
12 -14.2480 2.00000
13 -13.2015 2.00000
14 -12.7929 2.00000
15 -12.4536 2.00000
16 -12.3328 2.00000
17 -12.1333 2.00000
18 -12.0409 2.00000
19 -11.8397 2.00000
20 -11.6045 2.00000
21 -11.2059 2.00000
22 -11.0409 2.00000
23 -10.9663 2.00000
24 -10.9556 2.00000
25 -10.6060 2.00000
26 -10.4253 2.00000
27 -10.3809 2.00000
28 -10.3328 2.00000
29 -10.2528 2.00000
30 -9.9401 2.00000
31 -9.8344 2.00000
32 -9.7408 2.00000
33 -9.4110 2.00000
34 -9.2112 2.00000
35 -8.6141 2.00000
36 -8.1370 2.00000
37 -7.9368 2.00000
38 -6.8036 1.88578
39 -6.5425 0.11689
40 -3.6268 -0.00000
41 -1.8742 -0.00000
42 -0.3645 0.00000
43 0.5314 0.00000
44 0.8052 0.00000
45 0.9633 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.5359 2.00000
2 -30.7257 2.00000
3 -30.1598 2.00000
4 -30.0861 2.00000
5 -30.0312 2.00000
6 -29.6872 2.00000
7 -29.4726 2.00000
8 -29.1736 2.00000
9 -26.8443 2.00000
10 -20.3086 2.00000
11 -14.5802 2.00000
12 -14.2466 2.00000
13 -13.2008 2.00000
14 -12.7915 2.00000
15 -12.4522 2.00000
16 -12.3350 2.00000
17 -12.1347 2.00000
18 -12.0412 2.00000
19 -11.8395 2.00000
20 -11.6043 2.00000
21 -11.2062 2.00000
22 -11.0383 2.00000
23 -10.9663 2.00000
24 -10.9553 2.00000
25 -10.6067 2.00000
26 -10.4233 2.00000
27 -10.3848 2.00000
28 -10.3343 2.00000
29 -10.2529 2.00000
30 -9.9401 2.00000
31 -9.8321 2.00000
32 -9.7404 2.00000
33 -9.4104 2.00000
34 -9.2119 2.00000
35 -8.6158 2.00000
36 -8.1375 2.00000
37 -7.9369 2.00000
38 -6.8029 1.88312
39 -6.5431 0.11927
40 -3.6118 -0.00000
41 -1.8631 -0.00000
42 -0.4639 0.00000
43 0.4988 0.00000
44 0.6309 0.00000
45 1.3400 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.5360 2.00000
2 -30.7252 2.00000
3 -30.1595 2.00000
4 -30.0867 2.00000
5 -30.0313 2.00000
6 -29.6872 2.00000
7 -29.4724 2.00000
8 -29.1738 2.00000
9 -26.8443 2.00000
10 -20.3086 2.00000
11 -14.5781 2.00000
12 -14.2481 2.00000
13 -13.2016 2.00000
14 -12.7929 2.00000
15 -12.4536 2.00000
16 -12.3331 2.00000
17 -12.1336 2.00000
18 -12.0408 2.00000
19 -11.8397 2.00000
20 -11.6047 2.00000
21 -11.2062 2.00000
22 -11.0406 2.00000
23 -10.9663 2.00000
24 -10.9550 2.00000
25 -10.6056 2.00000
26 -10.4256 2.00000
27 -10.3810 2.00000
28 -10.3327 2.00000
29 -10.2530 2.00000
30 -9.9403 2.00000
31 -9.8341 2.00000
32 -9.7406 2.00000
33 -9.4109 2.00000
34 -9.2111 2.00000
35 -8.6139 2.00000
36 -8.1370 2.00000
37 -7.9367 2.00000
38 -6.8040 1.88734
39 -6.5424 0.11644
40 -3.6271 -0.00000
41 -1.8675 -0.00000
42 -0.3523 0.00000
43 0.3979 0.00000
44 0.8572 0.00000
45 0.9801 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.5360 2.00000
2 -30.7254 2.00000
3 -30.1598 2.00000
4 -30.0862 2.00000
5 -30.0310 2.00000
6 -29.6871 2.00000
7 -29.4727 2.00000
8 -29.1734 2.00000
9 -26.8442 2.00000
10 -20.3086 2.00000
11 -14.5801 2.00000
12 -14.2466 2.00000
13 -13.2009 2.00000
14 -12.7914 2.00000
15 -12.4520 2.00000
16 -12.3351 2.00000
17 -12.1343 2.00000
18 -12.0416 2.00000
19 -11.8391 2.00000
20 -11.6044 2.00000
21 -11.2059 2.00000
22 -11.0381 2.00000
23 -10.9660 2.00000
24 -10.9555 2.00000
25 -10.6068 2.00000
26 -10.4232 2.00000
27 -10.3846 2.00000
28 -10.3340 2.00000
29 -10.2530 2.00000
30 -9.9402 2.00000
31 -9.8325 2.00000
32 -9.7403 2.00000
33 -9.4102 2.00000
34 -9.2122 2.00000
35 -8.6153 2.00000
36 -8.1375 2.00000
37 -7.9364 2.00000
38 -6.8026 1.88215
39 -6.5430 0.11867
40 -3.6108 -0.00000
41 -1.8689 -0.00000
42 -0.4253 0.00000
43 0.5060 0.00000
44 0.7951 0.00000
45 1.0749 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.5359 2.00000
2 -30.7256 2.00000
3 -30.1599 2.00000
4 -30.0862 2.00000
5 -30.0309 2.00000
6 -29.6872 2.00000
7 -29.4724 2.00000
8 -29.1733 2.00000
9 -26.8441 2.00000
10 -20.3086 2.00000
11 -14.5802 2.00000
12 -14.2465 2.00000
13 -13.2008 2.00000
14 -12.7913 2.00000
15 -12.4520 2.00000
16 -12.3352 2.00000
17 -12.1344 2.00000
18 -12.0411 2.00000
19 -11.8393 2.00000
20 -11.6042 2.00000
21 -11.2063 2.00000
22 -11.0383 2.00000
23 -10.9662 2.00000
24 -10.9556 2.00000
25 -10.6066 2.00000
26 -10.4231 2.00000
27 -10.3849 2.00000
28 -10.3339 2.00000
29 -10.2529 2.00000
30 -9.9400 2.00000
31 -9.8325 2.00000
32 -9.7407 2.00000
33 -9.4099 2.00000
34 -9.2119 2.00000
35 -8.6159 2.00000
36 -8.1374 2.00000
37 -7.9364 2.00000
38 -6.8026 1.88176
39 -6.5431 0.11926
40 -3.6111 -0.00000
41 -1.8629 -0.00000
42 -0.4161 0.00000
43 0.4501 0.00000
44 0.8049 0.00000
45 0.9367 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.5359 2.00000
2 -30.7255 2.00000
3 -30.1598 2.00000
4 -30.0863 2.00000
5 -30.0312 2.00000
6 -29.6873 2.00000
7 -29.4721 2.00000
8 -29.1735 2.00000
9 -26.8440 2.00000
10 -20.3086 2.00000
11 -14.5781 2.00000
12 -14.2478 2.00000
13 -13.2014 2.00000
14 -12.7929 2.00000
15 -12.4535 2.00000
16 -12.3329 2.00000
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18 -12.0408 2.00000
19 -11.8396 2.00000
20 -11.6044 2.00000
21 -11.2060 2.00000
22 -11.0409 2.00000
23 -10.9662 2.00000
24 -10.9556 2.00000
25 -10.6057 2.00000
26 -10.4251 2.00000
27 -10.3810 2.00000
28 -10.3327 2.00000
29 -10.2529 2.00000
30 -9.9401 2.00000
31 -9.8341 2.00000
32 -9.7409 2.00000
33 -9.4108 2.00000
34 -9.2113 2.00000
35 -8.6138 2.00000
36 -8.1369 2.00000
37 -7.9367 2.00000
38 -6.8040 1.88769
39 -6.5429 0.11839
40 -3.6263 -0.00000
41 -1.8727 -0.00000
42 -0.3116 0.00000
43 0.4431 0.00000
44 0.9028 0.00000
45 1.0399 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.5350 2.00000
2 -30.7246 2.00000
3 -30.1588 2.00000
4 -30.0850 2.00000
5 -30.0299 2.00000
6 -29.6860 2.00000
7 -29.4714 2.00000
8 -29.1724 2.00000
9 -26.8430 2.00000
10 -20.3083 2.00000
11 -14.5796 2.00000
12 -14.2460 2.00000
13 -13.2002 2.00000
14 -12.7905 2.00000
15 -12.4511 2.00000
16 -12.3343 2.00000
17 -12.1335 2.00000
18 -12.0404 2.00000
19 -11.8384 2.00000
20 -11.6033 2.00000
21 -11.2052 2.00000
22 -11.0372 2.00000
23 -10.9653 2.00000
24 -10.9547 2.00000
25 -10.6060 2.00000
26 -10.4221 2.00000
27 -10.3836 2.00000
28 -10.3329 2.00000
29 -10.2522 2.00000
30 -9.9388 2.00000
31 -9.8313 2.00000
32 -9.7392 2.00000
33 -9.4089 2.00000
34 -9.2111 2.00000
35 -8.6144 2.00000
36 -8.1364 2.00000
37 -7.9352 2.00000
38 -6.8017 1.87831
39 -6.5413 0.11205
40 -3.6093 -0.00000
41 -1.8660 -0.00000
42 -0.3824 0.00000
43 0.4644 0.00000
44 0.9635 0.00000
45 1.0153 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
19.904 27.779 0.003 -0.001 0.002 0.006 -0.003 0.005
27.779 38.775 0.005 -0.002 0.003 0.009 -0.004 0.006
0.003 0.005 4.382 -0.000 0.001 8.178 -0.000 0.002
-0.001 -0.002 -0.000 4.385 -0.000 -0.000 8.184 -0.001
0.002 0.003 0.001 -0.000 4.386 0.002 -0.001 8.186
0.006 0.009 8.178 -0.000 0.002 15.271 -0.001 0.004
-0.003 -0.004 -0.000 8.184 -0.001 -0.001 15.281 -0.001
0.005 0.006 0.002 -0.001 8.186 0.004 -0.001 15.285
total augmentation occupancy for first ion, spin component: 1
12.328 -6.635 1.256 0.320 -0.880 -0.536 -0.134 0.373
-6.635 3.797 -0.855 -0.202 0.570 0.349 0.082 -0.233
1.256 -0.855 5.093 -0.224 0.769 -1.623 0.095 -0.330
0.320 -0.202 -0.224 6.102 0.091 0.095 -2.081 -0.035
-0.880 0.570 0.769 0.091 5.908 -0.330 -0.035 -2.003
-0.536 0.349 -1.623 0.095 -0.330 0.545 -0.039 0.138
-0.134 0.082 0.095 -2.081 -0.035 -0.039 0.744 0.014
0.373 -0.233 -0.330 -0.035 -2.003 0.138 0.014 0.712
------------------------ 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 341.56430 2475.81507 -1287.89906 -172.03984 -34.77722 -423.11338
Hartree 2149.31495 4274.11904 735.40849 -144.60555 8.44162 -322.33835
E(xc) -405.20660 -405.67249 -406.02662 0.12669 -0.07832 -0.40333
Local -3555.36078 -7862.04351 -539.19669 313.87423 9.28527 745.25371
n-local -305.27653 -308.84543 -305.78792 -2.85465 -3.52965 1.93132
augment 147.58196 153.75329 149.79191 1.30344 3.33596 -1.39514
Kinetic 1593.74707 1631.50991 1615.42975 2.34924 19.10890 1.94965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5569904 -21.2854947 -18.2014913 -1.8464365 1.7865579 1.8844778
in kB -21.7207026 -34.1031370 -29.1620167 -2.9583186 2.8623826 3.0192676
external PRESSURE = -28.3286188 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
-----------------------------------------------------------------------------------------------
0.155E+02 -.277E+02 -.581E+01 -.171E+02 0.278E+02 0.657E+01 0.172E+01 -.589E+00 -.803E+00 -.218E-02 0.489E-02 0.274E-03
-.956E+01 -.158E+02 -.357E+02 -.290E+00 0.922E+01 0.363E+02 0.933E+01 0.609E+01 -.220E+01 0.259E-02 -.470E-02 -.168E-02
0.846E+02 0.269E+02 -.739E+02 -.101E+03 -.383E+02 0.812E+02 0.156E+02 0.108E+02 -.719E+01 0.993E-03 -.557E-02 -.109E-02
0.341E+02 -.203E+03 0.326E+03 -.322E+02 0.229E+03 -.369E+03 -.181E+01 -.266E+02 0.429E+02 -.578E-03 0.569E-02 -.278E-02
-.144E+03 -.193E+03 -.301E+03 0.168E+03 0.220E+03 0.337E+03 -.237E+02 -.264E+02 -.360E+02 0.587E-03 0.629E-02 0.264E-02
0.375E+03 -.620E+02 -.107E+03 -.424E+03 0.537E+02 0.121E+03 0.485E+02 0.837E+01 -.135E+02 -.515E-02 0.237E-02 0.130E-02
0.330E+03 -.175E+01 -.204E+03 -.368E+03 0.149E+02 0.226E+03 0.392E+02 -.130E+02 -.222E+02 -.293E-02 -.409E-02 0.769E-03
-.223E+02 0.243E+03 -.276E+03 0.300E+02 -.279E+03 0.301E+03 -.725E+01 0.378E+02 -.267E+02 0.409E-02 -.700E-03 -.250E-02
-.417E+03 -.161E+03 0.102E+03 0.460E+03 0.168E+03 -.118E+03 -.435E+02 -.725E+01 0.163E+02 0.154E-01 -.373E-02 -.713E-02
0.223E+03 0.169E+03 0.322E+03 -.234E+03 -.186E+03 -.360E+03 0.107E+02 0.180E+02 0.405E+02 0.518E-02 -.171E-02 -.119E-02
-.131E+03 0.168E+02 0.355E+03 0.132E+03 -.113E+02 -.370E+03 -.162E+01 -.616E+01 0.162E+02 0.126E-01 -.149E-01 0.587E-02
-.377E+03 0.201E+03 -.101E+03 0.387E+03 -.208E+03 0.108E+03 -.106E+02 0.721E+01 -.647E+01 -.511E-02 0.251E-02 -.732E-02
-----------------------------------------------------------------------------------------------
-.367E+02 -.824E+01 -.733E+00 0.000E+00 -.114E-12 -.568E-13 0.367E+02 0.825E+01 0.759E+00 0.255E-01 -.137E-01 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09516 7.64748 5.38430 0.087929 -0.537751 -0.035811
3.09940 3.86040 5.38718 -0.517296 -0.468243 -1.575221
3.82390 5.98937 5.22221 -0.642652 -0.642735 0.120354
3.16089 8.47291 4.02513 0.091459 -0.364862 0.332739
3.84840 8.46696 6.51692 -0.051866 -0.207206 -0.234285
1.59428 7.38854 5.79843 -0.081980 0.042726 0.009436
1.75408 4.38974 6.15096 1.226968 0.081793 -0.783910
3.42332 2.55586 6.34635 0.472095 1.932456 -1.138504
5.11578 6.33213 4.75983 -0.271099 -0.154080 0.509445
2.64383 3.22687 3.91863 -0.085107 0.940729 1.976581
4.81610 4.11797 3.96573 -0.278012 -0.740326 0.968785
5.86890 3.27929 4.99705 0.049560 0.117499 -0.149608
-----------------------------------------------------------------------------------
total drift: -0.001372 -0.000107 0.013475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.2339080704 eV
energy without entropy= -57.2227197810 energy(sigma->0) = -57.23017864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.623 0.925 0.483 2.031
2 0.594 0.744 0.341 1.679
3 1.019 1.897 0.021 2.937
4 1.476 3.739 0.006 5.222
5 1.476 3.741 0.006 5.224
6 1.476 3.747 0.006 5.229
7 1.478 3.722 0.005 5.205
8 1.480 3.708 0.005 5.193
9 1.496 3.629 0.012 5.137
10 1.479 3.712 0.005 5.196
11 1.507 3.556 0.004 5.066
12 1.506 3.536 0.003 5.045
--------------------------------------------------
tot 15.61 36.66 0.90 53.16
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): 195.970
User time (sec): 195.014
System time (sec): 0.956
Elapsed time (sec): 196.177
Maximum memory used (kb): 916316.
Average memory used (kb): N/A
Minor page faults: 191538
Major page faults: 0
Voluntary context switches: 3714