./iterations/neb0_image03_iter185_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 05:07:11
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.460 0.262 0.493- 5 1.63 6 1.64
2 0.530 0.493 0.372- 6 1.64 8 1.65
3 0.308 0.350 0.700- 7 1.64 5 1.65
4 0.324 0.610 0.620- 18 0.98 7 1.66
5 0.325 0.236 0.582- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.732- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.559 0.655 0.364- 17 1.49 15 1.50 16 1.50 2 1.65
9 0.339 0.104 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.432 0.726 0.326- 8 1.50
16 0.661 0.681 0.258- 8 1.50
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.656 0.564- 4 0.98
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)
0.459626710 0.262395770 0.493485930
0.530052740 0.493228890 0.372345960
0.307514070 0.349887260 0.699701160
0.323713680 0.609527870 0.620439140
0.324972050 0.236320420 0.581963250
0.583347690 0.349677280 0.431613790
0.261679570 0.504041600 0.732161680
0.558710160 0.655376620 0.363750800
0.338587160 0.104395060 0.648523350
0.206042030 0.239641310 0.492227690
0.639867610 0.270593380 0.319390020
0.683458120 0.375179320 0.539182440
0.112986030 0.514928640 0.729472860
0.318711500 0.536601650 0.864893760
0.432362690 0.725795980 0.325931200
0.661170590 0.681210770 0.257564900
0.608285730 0.707884660 0.494393950
0.258998080 0.655831560 0.564015910
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
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
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 = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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)
0.45962671 0.26239577 0.49348593
0.53005274 0.49322889 0.37234596
0.30751407 0.34988726 0.69970116
0.32371368 0.60952787 0.62043914
0.32497205 0.23632042 0.58196325
0.58334769 0.34967728 0.43161379
0.26167957 0.50404160 0.73216168
0.55871016 0.65537662 0.36375080
0.33858716 0.10439506 0.64852335
0.20604203 0.23964131 0.49222769
0.63986761 0.27059338 0.31939002
0.68345812 0.37517932 0.53918244
0.11298603 0.51492864 0.72947286
0.31871150 0.53660165 0.86489376
0.43236269 0.72579598 0.32593120
0.66117059 0.68121077 0.25756490
0.60828573 0.70788466 0.49439395
0.25899808 0.65583156 0.56401591
position of ions in cartesian coordinates (Angst):
4.59626710 2.62395770 4.93485930
5.30052740 4.93228890 3.72345960
3.07514070 3.49887260 6.99701160
3.23713680 6.09527870 6.20439140
3.24972050 2.36320420 5.81963250
5.83347690 3.49677280 4.31613790
2.61679570 5.04041600 7.32161680
5.58710160 6.55376620 3.63750800
3.38587160 1.04395060 6.48523350
2.06042030 2.39641310 4.92227690
6.39867610 2.70593380 3.19390020
6.83458120 3.75179320 5.39182440
1.12986030 5.14928640 7.29472860
3.18711500 5.36601650 8.64893760
4.32362690 7.25795980 3.25931200
6.61170590 6.81210770 2.57564900
6.08285730 7.07884660 4.94393950
2.58998080 6.55831560 5.64015910
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (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 : 632
total energy-change (2. order) : 0.3643129E+03 (-0.1432407E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2673.38071749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81999109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00189066
eigenvalues EBANDS = -273.75344707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.31286554 eV
energy without entropy = 364.31475620 energy(sigma->0) = 364.31349576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3641970E+03 (-0.3540791E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2673.38071749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81999109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00431941
eigenvalues EBANDS = -637.95665087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.11587181 eV
energy without entropy = 0.11155240 energy(sigma->0) = 0.11443201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9619178E+02 (-0.9588119E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2673.38071749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81999109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02496080
eigenvalues EBANDS = -734.16907420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07591013 eV
energy without entropy = -96.10087093 energy(sigma->0) = -96.08423040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4190736E+01 (-0.4179178E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2673.38071749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81999109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03013472
eigenvalues EBANDS = -738.36498435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26664636 eV
energy without entropy = -100.29678108 energy(sigma->0) = -100.27669127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8235891E-01 (-0.8232164E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6710228 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2673.38071749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81999109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02975919
eigenvalues EBANDS = -738.44696773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34900527 eV
energy without entropy = -100.37876446 energy(sigma->0) = -100.35892500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8624337E+01 (-0.3091016E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1109641 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2776.80512796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56845988
PAW double counting = 3108.73544177 -3047.14962177
entropy T*S EENTRO = 0.03340025
eigenvalues EBANDS = -631.64648375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72466870 eV
energy without entropy = -91.75806895 energy(sigma->0) = -91.73580212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8451171E+00 (-0.1813388E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0241749 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48330E+00
rms(prec ) = 0.59177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1310 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2803.75854519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68475655
PAW double counting = 4743.77907549 -4682.30721001
entropy T*S EENTRO = 0.03361363
eigenvalues EBANDS = -605.85050494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87955160 eV
energy without entropy = -90.91316523 energy(sigma->0) = -90.89075614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3950664E+00 (-0.5429654E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0444510 magnetization
Broyden mixing:
rms(total) = 0.17025E+00 rms(broyden)= 0.17024E+00
rms(prec ) = 0.23531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.1691 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2819.42563799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94009402
PAW double counting = 5465.66576642 -5404.19876263
entropy T*S EENTRO = 0.02790579
eigenvalues EBANDS = -591.03311368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48448520 eV
energy without entropy = -90.51239099 energy(sigma->0) = -90.49378713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9705038E-01 (-0.1307809E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0494647 magnetization
Broyden mixing:
rms(total) = 0.44697E-01 rms(broyden)= 0.44667E-01
rms(prec ) = 0.91402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.3265 1.1653 1.1653 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2835.28347877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94706561
PAW double counting = 5757.83993049 -5696.42413588
entropy T*S EENTRO = 0.02510683
eigenvalues EBANDS = -576.03118597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38743482 eV
energy without entropy = -90.41254165 energy(sigma->0) = -90.39580376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7375059E-02 (-0.4250859E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0406333 magnetization
Broyden mixing:
rms(total) = 0.34252E-01 rms(broyden)= 0.34239E-01
rms(prec ) = 0.63648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.0183 2.0183 0.9692 1.1930 1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2842.35657826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25355285
PAW double counting = 5791.21306096 -5729.81127019
entropy T*S EENTRO = 0.02514448
eigenvalues EBANDS = -569.24323247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38005976 eV
energy without entropy = -90.40520424 energy(sigma->0) = -90.38844125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3746655E-02 (-0.1358532E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0456495 magnetization
Broyden mixing:
rms(total) = 0.16748E-01 rms(broyden)= 0.16730E-01
rms(prec ) = 0.40035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.5633 2.0642 1.0682 1.0682 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2844.53441129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24855303
PAW double counting = 5748.49532634 -5687.06057479
entropy T*S EENTRO = 0.02583679
eigenvalues EBANDS = -567.09779936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38380641 eV
energy without entropy = -90.40964321 energy(sigma->0) = -90.39241868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1574059E-02 (-0.5597772E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0424534 magnetization
Broyden mixing:
rms(total) = 0.12081E-01 rms(broyden)= 0.12076E-01
rms(prec ) = 0.26012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
2.7082 2.7082 0.9389 1.1970 1.1970 1.0591 1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2848.11330368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38042877
PAW double counting = 5758.24771816 -5696.81476792
entropy T*S EENTRO = 0.02512858
eigenvalues EBANDS = -563.64984725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38538047 eV
energy without entropy = -90.41050905 energy(sigma->0) = -90.39375666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4603979E-02 (-0.4040965E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0435952 magnetization
Broyden mixing:
rms(total) = 0.92170E-02 rms(broyden)= 0.92100E-02
rms(prec ) = 0.16553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
3.0134 2.4914 1.6112 1.1544 1.1544 0.9227 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2849.38766659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36266735
PAW double counting = 5732.21053828 -5670.75900293
entropy T*S EENTRO = 0.02440831
eigenvalues EBANDS = -562.38019174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38998445 eV
energy without entropy = -90.41439276 energy(sigma->0) = -90.39812055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2879703E-02 (-0.7220056E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0428269 magnetization
Broyden mixing:
rms(total) = 0.49929E-02 rms(broyden)= 0.49921E-02
rms(prec ) = 0.98911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
4.3243 2.5994 2.1016 0.9327 1.0888 1.1539 1.1539 1.0344 1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2850.42138837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39040833
PAW double counting = 5737.67654437 -5676.22572446
entropy T*S EENTRO = 0.02433360
eigenvalues EBANDS = -561.37630049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39286415 eV
energy without entropy = -90.41719775 energy(sigma->0) = -90.40097535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2831681E-02 (-0.7069857E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0425070 magnetization
Broyden mixing:
rms(total) = 0.24283E-02 rms(broyden)= 0.24248E-02
rms(prec ) = 0.51663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
5.2917 2.7212 2.2167 1.0223 1.0223 1.2964 1.1531 1.1531 0.9147 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.04771291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39391591
PAW double counting = 5736.77098572 -5675.31927805
entropy T*S EENTRO = 0.02434855
eigenvalues EBANDS = -560.75721792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39569583 eV
energy without entropy = -90.42004439 energy(sigma->0) = -90.40381202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1614529E-02 (-0.1361501E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0424897 magnetization
Broyden mixing:
rms(total) = 0.17338E-02 rms(broyden)= 0.17334E-02
rms(prec ) = 0.32851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
5.6717 2.7365 2.4232 1.0442 1.0442 1.3369 1.3369 1.1730 1.1730 0.9087
0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.17982294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39175850
PAW double counting = 5738.26518051 -5676.81390540
entropy T*S EENTRO = 0.02425469
eigenvalues EBANDS = -560.62403859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39731036 eV
energy without entropy = -90.42156506 energy(sigma->0) = -90.40539526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1074342E-02 (-0.1670160E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0423391 magnetization
Broyden mixing:
rms(total) = 0.14457E-02 rms(broyden)= 0.14445E-02
rms(prec ) = 0.22323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
6.7499 3.2536 2.5195 2.1181 1.0392 1.0392 1.1869 1.1869 1.1491 1.1491
0.9472 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.23861545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39105073
PAW double counting = 5739.20984514 -5677.75943522
entropy T*S EENTRO = 0.02407201
eigenvalues EBANDS = -560.56456478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39838471 eV
energy without entropy = -90.42245672 energy(sigma->0) = -90.40640871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4690165E-03 (-0.6318200E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0424475 magnetization
Broyden mixing:
rms(total) = 0.10247E-02 rms(broyden)= 0.10244E-02
rms(prec ) = 0.14092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
7.0351 3.5786 2.5822 2.1159 1.0516 1.0516 1.0533 1.0533 1.1421 1.1421
1.0971 0.9365 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.17191342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38607268
PAW double counting = 5738.36486609 -5676.91419329
entropy T*S EENTRO = 0.02404692
eigenvalues EBANDS = -560.62699556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39885372 eV
energy without entropy = -90.42290064 energy(sigma->0) = -90.40686936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6764533E-04 (-0.1044733E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0425099 magnetization
Broyden mixing:
rms(total) = 0.52604E-03 rms(broyden)= 0.52583E-03
rms(prec ) = 0.78595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
7.2157 3.8864 2.5417 2.2094 1.6060 1.2812 1.2812 1.0531 1.0531 1.1625
1.1625 0.9708 0.9708 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.17432088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38610793
PAW double counting = 5738.58655121 -5677.13578667
entropy T*S EENTRO = 0.02408098
eigenvalues EBANDS = -560.62481681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39892137 eV
energy without entropy = -90.42300235 energy(sigma->0) = -90.40694836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1299268E-03 (-0.2855284E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0424137 magnetization
Broyden mixing:
rms(total) = 0.56856E-03 rms(broyden)= 0.56794E-03
rms(prec ) = 0.75192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.5225 4.3059 2.5621 2.5621 1.8108 1.0944 1.0944 1.0301 1.0301 1.1399
1.1399 1.1318 1.0215 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.16078803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38577403
PAW double counting = 5738.41264755 -5676.96185431
entropy T*S EENTRO = 0.02410272
eigenvalues EBANDS = -560.63819613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39905129 eV
energy without entropy = -90.42315401 energy(sigma->0) = -90.40708553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2624353E-04 (-0.3905896E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0424670 magnetization
Broyden mixing:
rms(total) = 0.48588E-03 rms(broyden)= 0.48584E-03
rms(prec ) = 0.62457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
7.6055 4.4974 2.5573 2.5573 1.9365 1.1302 1.1302 1.0368 1.0368 1.1611
1.1611 1.1173 1.1173 0.9155 0.9155 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.14695336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38513995
PAW double counting = 5738.21268181 -5676.76163222
entropy T*S EENTRO = 0.02408074
eigenvalues EBANDS = -560.65165733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39907754 eV
energy without entropy = -90.42315828 energy(sigma->0) = -90.40710445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1044290E-04 (-0.4191714E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0425285 magnetization
Broyden mixing:
rms(total) = 0.23583E-03 rms(broyden)= 0.23549E-03
rms(prec ) = 0.31610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
7.7089 4.8423 2.8522 2.4622 2.0704 1.1294 1.1294 1.0495 1.0495 1.1967
1.1967 1.1816 1.1816 0.9858 0.9544 0.9544 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.14694846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38519584
PAW double counting = 5738.21193800 -5676.76086896
entropy T*S EENTRO = 0.02405405
eigenvalues EBANDS = -560.65172132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39908798 eV
energy without entropy = -90.42314203 energy(sigma->0) = -90.40710600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1031010E-04 (-0.2547223E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0424710 magnetization
Broyden mixing:
rms(total) = 0.11842E-03 rms(broyden)= 0.11821E-03
rms(prec ) = 0.16948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
7.7817 4.9341 2.9186 2.5536 2.0236 1.1087 1.1087 1.0498 1.0498 1.2334
1.2334 1.2910 1.1268 1.1268 0.9699 0.9699 0.8987 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.15504952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38570678
PAW double counting = 5738.33681233 -5676.88592952
entropy T*S EENTRO = 0.02403635
eigenvalues EBANDS = -560.64393758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39909829 eV
energy without entropy = -90.42313464 energy(sigma->0) = -90.40711041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2660854E-05 (-0.1064357E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0424710 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.90411167
-Hartree energ DENC = -2851.15299327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38554820
PAW double counting = 5738.30114252 -5676.85019972
entropy T*S EENTRO = 0.02402950
eigenvalues EBANDS = -560.64589105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39910095 eV
energy without entropy = -90.42313045 energy(sigma->0) = -90.40711079
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7113 2 -79.5897 3 -79.5719 4 -79.6472 5 -93.0794
6 -93.0887 7 -92.9277 8 -92.6628 9 -39.6371 10 -39.6278
11 -39.6244 12 -39.6527 13 -39.5566 14 -39.5218 15 -39.6480
16 -39.5403 17 -39.5669 18 -43.9531
E-fermi : -5.7738 XC(G=0): -2.6649 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9817 2.00000
3 -23.6037 2.00000
4 -23.3118 2.00000
5 -14.0845 2.00000
6 -13.2807 2.00000
7 -12.4996 2.00000
8 -11.4922 2.00000
9 -10.4541 2.00000
10 -9.9057 2.00000
11 -9.4252 2.00000
12 -9.1948 2.00000
13 -8.9901 2.00000
14 -8.7578 2.00000
15 -8.2174 2.00000
16 -8.0675 2.00000
17 -7.8357 2.00000
18 -7.5333 2.00000
19 -7.2284 2.00000
20 -6.8907 2.00000
21 -6.6703 2.00000
22 -6.3888 2.00012
23 -6.2908 2.00157
24 -6.0809 2.05209
25 -5.9197 1.93950
26 -0.0891 0.00000
27 0.1958 0.00000
28 0.5877 0.00000
29 0.6407 0.00000
30 0.7381 0.00000
31 1.1459 0.00000
32 1.4480 0.00000
33 1.5256 0.00000
34 1.6497 0.00000
35 1.6796 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9822 2.00000
3 -23.6041 2.00000
4 -23.3123 2.00000
5 -14.0848 2.00000
6 -13.2811 2.00000
7 -12.5000 2.00000
8 -11.4927 2.00000
9 -10.4529 2.00000
10 -9.9070 2.00000
11 -9.4271 2.00000
12 -9.1946 2.00000
13 -8.9894 2.00000
14 -8.7587 2.00000
15 -8.2181 2.00000
16 -8.0679 2.00000
17 -7.8365 2.00000
18 -7.5333 2.00000
19 -7.2301 2.00000
20 -6.8923 2.00000
21 -6.6709 2.00000
22 -6.3902 2.00012
23 -6.2922 2.00152
24 -6.0760 2.05434
25 -5.9261 1.95911
26 0.0451 0.00000
27 0.2702 0.00000
28 0.5153 0.00000
29 0.6113 0.00000
30 0.7493 0.00000
31 0.9667 0.00000
32 1.2770 0.00000
33 1.4447 0.00000
34 1.6692 0.00000
35 1.7502 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9823 2.00000
3 -23.6041 2.00000
4 -23.3122 2.00000
5 -14.0844 2.00000
6 -13.2809 2.00000
7 -12.5009 2.00000
8 -11.4928 2.00000
9 -10.4512 2.00000
10 -9.9071 2.00000
11 -9.4282 2.00000
12 -9.1968 2.00000
13 -8.9890 2.00000
14 -8.7551 2.00000
15 -8.2182 2.00000
16 -8.0710 2.00000
17 -7.8374 2.00000
18 -7.5357 2.00000
19 -7.2280 2.00000
20 -6.8945 2.00000
21 -6.6695 2.00000
22 -6.3902 2.00012
23 -6.2858 2.00176
24 -6.0835 2.05089
25 -5.9177 1.93303
26 -0.0528 0.00000
27 0.2588 0.00000
28 0.5062 0.00000
29 0.6615 0.00000
30 0.9232 0.00000
31 1.0405 0.00000
32 1.1257 0.00000
33 1.5843 0.00000
34 1.5995 0.00000
35 1.6943 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2032 2.00000
2 -23.9822 2.00000
3 -23.6041 2.00000
4 -23.3122 2.00000
5 -14.0848 2.00000
6 -13.2808 2.00000
7 -12.5002 2.00000
8 -11.4927 2.00000
9 -10.4540 2.00000
10 -9.9062 2.00000
11 -9.4260 2.00000
12 -9.1961 2.00000
13 -8.9887 2.00000
14 -8.7597 2.00000
15 -8.2157 2.00000
16 -8.0697 2.00000
17 -7.8360 2.00000
18 -7.5343 2.00000
19 -7.2309 2.00000
20 -6.8907 2.00000
21 -6.6696 2.00000
22 -6.3895 2.00012
23 -6.2919 2.00153
24 -6.0821 2.05154
25 -5.9204 1.94172
26 -0.0457 0.00000
27 0.2168 0.00000
28 0.5331 0.00000
29 0.6884 0.00000
30 0.7684 0.00000
31 1.0932 0.00000
32 1.2814 0.00000
33 1.5166 0.00000
34 1.5220 0.00000
35 1.7540 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9822 2.00000
3 -23.6041 2.00000
4 -23.3123 2.00000
5 -14.0844 2.00000
6 -13.2809 2.00000
7 -12.5009 2.00000
8 -11.4931 2.00000
9 -10.4498 2.00000
10 -9.9078 2.00000
11 -9.4296 2.00000
12 -9.1960 2.00000
13 -8.9877 2.00000
14 -8.7556 2.00000
15 -8.2184 2.00000
16 -8.0709 2.00000
17 -7.8376 2.00000
18 -7.5350 2.00000
19 -7.2288 2.00000
20 -6.8953 2.00000
21 -6.6691 2.00000
22 -6.3906 2.00012
23 -6.2866 2.00173
24 -6.0778 2.05352
25 -5.9233 1.95077
26 0.0680 0.00000
27 0.3049 0.00000
28 0.5264 0.00000
29 0.6507 0.00000
30 0.8134 0.00000
31 1.0151 0.00000
32 1.1938 0.00000
33 1.3567 0.00000
34 1.4610 0.00000
35 1.6605 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9821 2.00000
3 -23.6042 2.00000
4 -23.3123 2.00000
5 -14.0845 2.00000
6 -13.2807 2.00000
7 -12.5011 2.00000
8 -11.4928 2.00000
9 -10.4508 2.00000
10 -9.9071 2.00000
11 -9.4285 2.00000
12 -9.1977 2.00000
13 -8.9868 2.00000
14 -8.7566 2.00000
15 -8.2159 2.00000
16 -8.0727 2.00000
17 -7.8369 2.00000
18 -7.5360 2.00000
19 -7.2297 2.00000
20 -6.8938 2.00000
21 -6.6680 2.00000
22 -6.3904 2.00012
23 -6.2863 2.00175
24 -6.0840 2.05069
25 -5.9176 1.93260
26 -0.0431 0.00000
27 0.2667 0.00000
28 0.5871 0.00000
29 0.6771 0.00000
30 0.8514 0.00000
31 1.0510 0.00000
32 1.2771 0.00000
33 1.3674 0.00000
34 1.5442 0.00000
35 1.6451 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9822 2.00000
3 -23.6041 2.00000
4 -23.3123 2.00000
5 -14.0848 2.00000
6 -13.2808 2.00000
7 -12.5003 2.00000
8 -11.4927 2.00000
9 -10.4526 2.00000
10 -9.9069 2.00000
11 -9.4273 2.00000
12 -9.1953 2.00000
13 -8.9875 2.00000
14 -8.7600 2.00000
15 -8.2159 2.00000
16 -8.0697 2.00000
17 -7.8361 2.00000
18 -7.5335 2.00000
19 -7.2318 2.00000
20 -6.8915 2.00000
21 -6.6696 2.00000
22 -6.3902 2.00012
23 -6.2926 2.00151
24 -6.0761 2.05427
25 -5.9262 1.95935
26 0.0473 0.00000
27 0.2825 0.00000
28 0.5732 0.00000
29 0.6519 0.00000
30 0.8001 0.00000
31 1.0393 0.00000
32 1.2419 0.00000
33 1.3630 0.00000
34 1.4782 0.00000
35 1.6775 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9818 2.00000
3 -23.6037 2.00000
4 -23.3118 2.00000
5 -14.0844 2.00000
6 -13.2804 2.00000
7 -12.5009 2.00000
8 -11.4925 2.00000
9 -10.4491 2.00000
10 -9.9076 2.00000
11 -9.4296 2.00000
12 -9.1965 2.00000
13 -8.9855 2.00000
14 -8.7565 2.00000
15 -8.2156 2.00000
16 -8.0722 2.00000
17 -7.8369 2.00000
18 -7.5345 2.00000
19 -7.2302 2.00000
20 -6.8940 2.00000
21 -6.6673 2.00000
22 -6.3904 2.00012
23 -6.2865 2.00173
24 -6.0776 2.05362
25 -5.9227 1.94892
26 0.0630 0.00000
27 0.3081 0.00000
28 0.5494 0.00000
29 0.6836 0.00000
30 0.9044 0.00000
31 1.0906 0.00000
32 1.2216 0.00000
33 1.3557 0.00000
34 1.4021 0.00000
35 1.6727 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
13.686 -16.769 -0.030 -0.013 0.006 0.038 0.017 -0.008
-16.769 20.577 0.038 0.017 -0.008 -0.048 -0.021 0.010
-0.030 0.038 -10.252 0.027 -0.049 12.664 -0.036 0.066
-0.013 0.017 0.027 -10.262 0.067 -0.036 12.677 -0.090
0.006 -0.008 -0.049 0.067 -10.339 0.066 -0.090 12.780
0.038 -0.048 12.664 -0.036 0.066 -15.562 0.048 -0.089
0.017 -0.021 -0.036 12.677 -0.090 0.048 -15.580 0.121
-0.008 0.010 0.066 -0.090 12.780 -0.089 0.121 -15.718
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.104 0.047 -0.021 0.042 0.019 -0.008
0.585 0.141 0.097 0.043 -0.019 0.018 0.008 -0.004
0.104 0.097 2.284 -0.053 0.099 0.285 -0.036 0.067
0.047 0.043 -0.053 2.310 -0.141 -0.036 0.299 -0.093
-0.021 -0.019 0.099 -0.141 2.457 0.067 -0.093 0.402
0.042 0.018 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.093 0.402 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -84.35328 923.20435 40.05094 29.54072 -153.27433 -615.39317
Hartree 673.64257 1369.11762 808.39145 16.78171 -75.18469 -458.09203
E(xc) -204.21222 -203.57715 -204.32703 -0.00236 -0.25863 -0.24470
Local -1171.43166 -2849.35970 -1435.16268 -49.49875 215.15389 1068.34815
n-local 15.63065 16.81747 17.08240 -0.44895 -0.31387 0.66174
augment 7.53150 6.67806 7.56637 0.34598 0.72540 -0.11402
Kinetic 752.67296 726.60227 755.84792 3.45535 13.19241 4.50418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9864287 -2.9840159 -3.0175657 0.1736878 0.0401848 -0.3298620
in kB -4.7847884 -4.7809226 -4.8346754 0.2782787 0.0643832 -0.5284974
external PRESSURE = -4.8001288 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.158E+03 0.526E+02 0.444E+02 -.171E+03 -.580E+02 -.242E+01 0.123E+02 0.533E+01 -.979E-04 -.123E-03 0.718E-04
-.152E+02 -.407E+02 0.130E+03 -.805E+00 0.369E+02 -.140E+03 0.161E+02 0.361E+01 0.100E+02 -.502E-03 0.437E-03 -.180E-03
0.491E+02 0.844E+02 -.161E+03 -.431E+02 -.925E+02 0.178E+03 -.597E+01 0.797E+01 -.169E+02 -.607E-03 0.107E-02 0.425E-03
-.119E+02 -.160E+03 -.721E+01 0.499E+02 0.162E+03 0.904E+01 -.381E+02 -.178E+01 -.203E+01 -.103E-02 0.445E-03 0.708E-03
0.989E+02 0.145E+03 0.572E+01 -.101E+03 -.148E+03 -.606E+01 0.234E+01 0.261E+01 0.523E+00 0.274E-03 0.985E-04 -.172E-03
-.157E+03 0.637E+02 0.337E+02 0.161E+03 -.645E+02 -.340E+02 -.390E+01 0.823E+00 0.202E+00 -.569E-03 0.246E-03 0.168E-04
0.977E+02 -.556E+02 -.136E+03 -.999E+02 0.574E+02 0.138E+03 0.212E+01 -.176E+01 -.198E+01 -.644E-03 0.474E-03 0.670E-03
-.491E+02 -.142E+03 0.484E+02 0.503E+02 0.146E+03 -.484E+02 -.115E+01 -.325E+01 -.680E-02 -.288E-03 -.298E-03 0.258E-04
0.443E+01 0.458E+02 -.205E+02 -.412E+01 -.487E+02 0.220E+02 -.300E+00 0.285E+01 -.145E+01 -.378E-04 -.108E-03 0.463E-04
0.442E+02 0.156E+02 0.272E+02 -.467E+02 -.155E+02 -.292E+02 0.251E+01 -.611E-01 0.189E+01 -.629E-04 0.459E-04 0.127E-04
-.293E+02 0.283E+02 0.361E+02 0.306E+02 -.300E+02 -.385E+02 -.120E+01 0.170E+01 0.243E+01 0.556E-05 -.200E-04 -.444E-04
-.449E+02 0.109E+01 -.269E+02 0.471E+02 -.577E+00 0.291E+02 -.210E+01 -.531E+00 -.227E+01 0.570E-04 0.536E-04 0.868E-04
0.497E+02 -.830E+01 -.127E+02 -.528E+02 0.849E+01 0.126E+02 0.311E+01 -.217E+00 0.352E-01 0.533E-04 0.910E-04 0.657E-04
-.646E+01 -.149E+02 -.474E+02 0.773E+01 0.157E+02 0.503E+02 -.125E+01 -.707E+00 -.290E+01 -.107E-03 0.749E-04 -.250E-04
0.238E+02 -.301E+02 0.208E+02 -.263E+02 0.315E+02 -.216E+02 0.258E+01 -.147E+01 0.794E+00 -.687E-04 -.380E-06 0.723E-05
-.294E+02 -.184E+02 0.301E+02 0.314E+02 0.190E+02 -.322E+02 -.209E+01 -.531E+00 0.218E+01 -.143E-05 0.100E-04 -.610E-04
-.241E+02 -.283E+02 -.238E+02 0.251E+02 0.294E+02 0.265E+02 -.997E+00 -.109E+01 -.273E+01 -.490E-04 0.136E-04 0.572E-04
0.674E+02 -.606E+02 0.528E+02 -.724E+02 0.644E+02 -.575E+02 0.522E+01 -.400E+01 0.481E+01 -.311E-03 0.161E-03 -.832E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.165E+02 0.207E+01 0.853E-13 0.284E-13 0.142E-13 -.256E+02 0.165E+02 -.208E+01 -.398E-02 0.268E-02 0.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59627 2.62396 4.93486 0.073676 -0.008890 -0.105364
5.30053 4.93229 3.72346 0.021451 -0.142939 0.004335
3.07514 3.49887 6.99701 0.055177 -0.140735 -0.111129
3.23714 6.09528 6.20439 -0.151834 0.227857 -0.198184
3.24972 2.36320 5.81963 -0.132534 0.102386 0.190124
5.83348 3.49677 4.31614 -0.060122 0.093388 -0.042336
2.61680 5.04042 7.32162 -0.099186 0.034400 0.089210
5.58710 6.55377 3.63751 0.012409 0.126738 -0.031845
3.38587 1.04395 6.48523 0.011397 -0.025515 0.018848
2.06042 2.39641 4.92228 0.013466 0.005640 -0.052310
6.39868 2.70593 3.19390 0.044357 -0.017168 -0.006664
6.83458 3.75179 5.39182 0.016343 -0.013485 0.001088
1.12986 5.14929 7.29473 -0.035201 -0.023985 0.020603
3.18711 5.36602 8.64894 0.024935 0.020276 0.035084
4.32363 7.25796 3.25931 0.022679 -0.079609 0.035079
6.61171 6.81211 2.57565 -0.040562 0.001386 0.052530
6.08286 7.07885 4.94394 0.016745 -0.010830 -0.024059
2.58998 6.55832 5.64016 0.206805 -0.148914 0.124989
-----------------------------------------------------------------------------------
total drift: 0.001076 0.006184 -0.000835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3991009517 eV
energy without entropy= -90.4231304533 energy(sigma->0) = -90.40711079
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.234 2.972 0.005 4.211
3 1.237 2.974 0.005 4.216
4 1.245 2.943 0.010 4.198
5 0.670 0.959 0.311 1.940
6 0.669 0.958 0.310 1.938
7 0.675 0.965 0.301 1.942
8 0.686 0.975 0.202 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.649
User time (sec): 162.761
System time (sec): 0.888
Elapsed time (sec): 164.000
Maximum memory used (kb): 886600.
Average memory used (kb): N/A
Minor page faults: 180454
Major page faults: 0
Voluntary context switches: 4871