./iterations/neb0_image05_iter271_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 09:09:07
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 0.471 0.268 0.492- 6 1.64 5 1.65
2 0.603 0.505 0.526- 6 1.65 8 1.66
3 0.251 0.365 0.622- 5 1.62 7 1.65
4 0.169 0.603 0.523- 18 0.97 7 1.66
5 0.323 0.235 0.558- 9 1.48 10 1.48 3 1.62 1 1.65
6 0.613 0.348 0.474- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.653- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.578 0.656 0.463- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.342 0.138 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.48
11 0.647 0.347 0.328- 6 1.50
12 0.715 0.279 0.558- 6 1.49
13 0.132 0.544 0.757- 7 1.48
14 0.366 0.578 0.701- 7 1.49
15 0.537 0.751 0.570- 8 1.49
16 0.473 0.648 0.356- 8 1.50
17 0.705 0.704 0.399- 8 1.50
18 0.207 0.599 0.434- 4 0.97
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)
0.470758430 0.268222800 0.491577080
0.603281820 0.504843170 0.526423200
0.250549970 0.364699680 0.621975830
0.168537080 0.602837000 0.522840760
0.323459730 0.234648510 0.557971360
0.612829110 0.348396600 0.474476450
0.235433420 0.525775030 0.653230220
0.578355270 0.656497540 0.462944580
0.341678420 0.137629840 0.668168320
0.242941700 0.178401110 0.447033930
0.646509960 0.347246860 0.328365600
0.715102960 0.279348250 0.558131440
0.132154950 0.543975500 0.757100210
0.365747650 0.578308670 0.701449820
0.537434450 0.750788330 0.570376640
0.472870940 0.647968090 0.356431800
0.705008600 0.703522310 0.398659560
0.207431620 0.599408840 0.433901420
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)
0.47075843 0.26822280 0.49157708
0.60328182 0.50484317 0.52642320
0.25054997 0.36469968 0.62197583
0.16853708 0.60283700 0.52284076
0.32345973 0.23464851 0.55797136
0.61282911 0.34839660 0.47447645
0.23543342 0.52577503 0.65323022
0.57835527 0.65649754 0.46294458
0.34167842 0.13762984 0.66816832
0.24294170 0.17840111 0.44703393
0.64650996 0.34724686 0.32836560
0.71510296 0.27934825 0.55813144
0.13215495 0.54397550 0.75710021
0.36574765 0.57830867 0.70144982
0.53743445 0.75078833 0.57037664
0.47287094 0.64796809 0.35643180
0.70500860 0.70352231 0.39865956
0.20743162 0.59940884 0.43390142
position of ions in cartesian coordinates (Angst):
4.70758430 2.68222800 4.91577080
6.03281820 5.04843170 5.26423200
2.50549970 3.64699680 6.21975830
1.68537080 6.02837000 5.22840760
3.23459730 2.34648510 5.57971360
6.12829110 3.48396600 4.74476450
2.35433420 5.25775030 6.53230220
5.78355270 6.56497540 4.62944580
3.41678420 1.37629840 6.68168320
2.42941700 1.78401110 4.47033930
6.46509960 3.47246860 3.28365600
7.15102960 2.79348250 5.58131440
1.32154950 5.43975500 7.57100210
3.65747650 5.78308670 7.01449820
5.37434450 7.50788330 5.70376640
4.72870940 6.47968090 3.56431800
7.05008600 7.03522310 3.98659560
2.07431620 5.99408840 4.33901420
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4061 (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 : 624
total energy-change (2. order) : 0.3671903E+03 (-0.1430407E+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 = 887.99382358
-Hartree energ DENC = -2683.42086365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83215803
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00635543
eigenvalues EBANDS = -269.93325598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.19032454 eV
energy without entropy = 367.19667997 energy(sigma->0) = 367.19244302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3634167E+03 (-0.3504090E+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 = 887.99382358
-Hartree energ DENC = -2683.42086365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83215803
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00591710
eigenvalues EBANDS = -633.36223609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77361696 eV
energy without entropy = 3.76769986 energy(sigma->0) = 3.77164459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9906587E+02 (-0.9871638E+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 = 887.99382358
-Hartree energ DENC = -2683.42086365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83215803
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516429
eigenvalues EBANDS = -732.43735128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.29225104 eV
energy without entropy = -95.30741533 energy(sigma->0) = -95.29730580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4841365E+01 (-0.4828632E+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 = 887.99382358
-Hartree energ DENC = -2683.42086365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83215803
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755763
eigenvalues EBANDS = -737.28110921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13361563 eV
energy without entropy = -100.15117326 energy(sigma->0) = -100.13946817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9610868E-01 (-0.9605602E-01)
number of electron 50.0000029 magnetization
augmentation part 2.6712140 magnetization
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22144E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2683.42086365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83215803
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01729455
eigenvalues EBANDS = -737.37695481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22972432 eV
energy without entropy = -100.24701886 energy(sigma->0) = -100.23548916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632762E+01 (-0.3130404E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1031910 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2786.12049084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59780986
PAW double counting = 3094.38181120 -3032.79160866
entropy T*S EENTRO = 0.01905821
eigenvalues EBANDS = -631.31251707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59696253 eV
energy without entropy = -91.61602074 energy(sigma->0) = -91.60331527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8217522E+00 (-0.1737545E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0201850 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1284 1.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2811.56255525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64684242
PAW double counting = 4693.12033452 -4631.62712708
entropy T*S EENTRO = 0.01606709
eigenvalues EBANDS = -606.99774685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77521038 eV
energy without entropy = -90.79127746 energy(sigma->0) = -90.78056607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3801418E+00 (-0.5600941E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0420929 magnetization
Broyden mixing:
rms(total) = 0.16711E+00 rms(broyden)= 0.16709E+00
rms(prec ) = 0.22840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1922 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2826.75065972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89795355
PAW double counting = 5412.51370853 -5351.02671312
entropy T*S EENTRO = 0.01429573
eigenvalues EBANDS = -592.67262833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39506859 eV
energy without entropy = -90.40936431 energy(sigma->0) = -90.39983383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8678734E-01 (-0.1267601E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0448804 magnetization
Broyden mixing:
rms(total) = 0.43524E-01 rms(broyden)= 0.43500E-01
rms(prec ) = 0.87132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.3965 1.1005 1.1005 1.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2842.57941846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91282181
PAW double counting = 5711.11741929 -5649.68758391
entropy T*S EENTRO = 0.01344449
eigenvalues EBANDS = -577.71393924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30828125 eV
energy without entropy = -90.32172574 energy(sigma->0) = -90.31276274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.7357397E-02 (-0.4644954E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0347748 magnetization
Broyden mixing:
rms(total) = 0.32198E-01 rms(broyden)= 0.32183E-01
rms(prec ) = 0.56444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.2566 2.2566 0.9458 1.1421 1.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2851.22418366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28146762
PAW double counting = 5748.02358843 -5686.60795686
entropy T*S EENTRO = 0.01314636
eigenvalues EBANDS = -569.41596052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30092385 eV
energy without entropy = -90.31407021 energy(sigma->0) = -90.30530597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3971781E-02 (-0.8931811E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0392161 magnetization
Broyden mixing:
rms(total) = 0.12221E-01 rms(broyden)= 0.12217E-01
rms(prec ) = 0.33107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.6367 1.9993 0.9953 1.2466 1.2008 1.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2851.99456080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20352644
PAW double counting = 5685.49341887 -5624.04048607
entropy T*S EENTRO = 0.01334117
eigenvalues EBANDS = -568.60911001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30489563 eV
energy without entropy = -90.31823680 energy(sigma->0) = -90.30934269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2528371E-02 (-0.6190864E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0415863 magnetization
Broyden mixing:
rms(total) = 0.13626E-01 rms(broyden)= 0.13619E-01
rms(prec ) = 0.25071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.6899 2.5783 0.9487 1.1432 1.1432 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2854.89750288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30109863
PAW double counting = 5694.54577365 -5633.08655277
entropy T*S EENTRO = 0.01336000
eigenvalues EBANDS = -565.81257540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30742400 eV
energy without entropy = -90.32078400 energy(sigma->0) = -90.31187733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2796927E-02 (-0.2236399E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0392471 magnetization
Broyden mixing:
rms(total) = 0.82435E-02 rms(broyden)= 0.82409E-02
rms(prec ) = 0.16017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
3.5318 2.4078 2.1998 0.9523 1.0849 1.0849 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2856.10517244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30472334
PAW double counting = 5680.73534718 -5619.27455180
entropy T*S EENTRO = 0.01333322
eigenvalues EBANDS = -564.61287521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31022093 eV
energy without entropy = -90.32355415 energy(sigma->0) = -90.31466534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4179701E-02 (-0.1696141E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0379122 magnetization
Broyden mixing:
rms(total) = 0.72908E-02 rms(broyden)= 0.72883E-02
rms(prec ) = 0.10606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
4.4532 2.4335 2.4335 1.1480 1.1480 1.0758 0.8950 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2857.81315946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34643320
PAW double counting = 5692.81296845 -5631.35210372
entropy T*S EENTRO = 0.01334004
eigenvalues EBANDS = -562.95085391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31440063 eV
energy without entropy = -90.32774067 energy(sigma->0) = -90.31884731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2110080E-02 (-0.3178423E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0380351 magnetization
Broyden mixing:
rms(total) = 0.42288E-02 rms(broyden)= 0.42283E-02
rms(prec ) = 0.64597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
5.2245 2.6567 2.3106 1.4257 1.0870 1.0870 0.9339 1.0588 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.11898334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34747131
PAW double counting = 5690.99532729 -5629.53497353
entropy T*S EENTRO = 0.01339126
eigenvalues EBANDS = -562.64771847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31651071 eV
energy without entropy = -90.32990196 energy(sigma->0) = -90.32097446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2135545E-02 (-0.1362029E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0404006 magnetization
Broyden mixing:
rms(total) = 0.58234E-02 rms(broyden)= 0.58186E-02
rms(prec ) = 0.75792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
6.0969 2.8430 2.5296 1.7454 1.0382 1.0382 1.1264 1.1264 0.9989 0.9989
0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2857.95921092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32607076
PAW double counting = 5684.66132739 -5623.19693584
entropy T*S EENTRO = 0.01353303
eigenvalues EBANDS = -562.79240544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31864625 eV
energy without entropy = -90.33217928 energy(sigma->0) = -90.32315726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3960545E-03 (-0.2380945E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0394832 magnetization
Broyden mixing:
rms(total) = 0.33536E-02 rms(broyden)= 0.33530E-02
rms(prec ) = 0.41788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7827
6.2145 2.8651 2.2882 2.0001 0.9716 0.9105 1.0838 1.0838 1.0276 1.0276
0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.10813288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33219765
PAW double counting = 5688.24837741 -5626.78628963
entropy T*S EENTRO = 0.01350380
eigenvalues EBANDS = -562.64767344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31904231 eV
energy without entropy = -90.33254611 energy(sigma->0) = -90.32354358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1683261E-03 (-0.4229780E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0395332 magnetization
Broyden mixing:
rms(total) = 0.25106E-02 rms(broyden)= 0.25105E-02
rms(prec ) = 0.32735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.0417 3.4099 2.5190 2.2656 1.6354 1.0682 1.0682 1.0910 1.0910 1.0776
1.0776 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.04859632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32803789
PAW double counting = 5687.40503481 -5625.94187596
entropy T*S EENTRO = 0.01347271
eigenvalues EBANDS = -562.70425852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31921064 eV
energy without entropy = -90.33268334 energy(sigma->0) = -90.32370154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 761
total energy-change (2. order) :-0.3942035E-03 (-0.1697858E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0389351 magnetization
Broyden mixing:
rms(total) = 0.11787E-02 rms(broyden)= 0.11763E-02
rms(prec ) = 0.14894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
7.2534 3.7319 2.5043 2.2291 1.5260 1.0182 1.0182 1.1275 1.1275 1.0237
1.0237 0.9425 0.9363 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.09162560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33021609
PAW double counting = 5691.02154800 -5629.55890278
entropy T*S EENTRO = 0.01342361
eigenvalues EBANDS = -562.66323892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31960484 eV
energy without entropy = -90.33302845 energy(sigma->0) = -90.32407938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2422103E-04 (-0.2171026E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0388973 magnetization
Broyden mixing:
rms(total) = 0.10798E-02 rms(broyden)= 0.10796E-02
rms(prec ) = 0.13377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
7.4526 3.8292 2.6031 2.2110 1.7643 1.1207 1.1207 1.0540 1.0540 1.1305
1.1305 0.9741 0.9035 0.8071 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.09291777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33018078
PAW double counting = 5690.53326282 -5629.07083486
entropy T*S EENTRO = 0.01344291
eigenvalues EBANDS = -562.66173772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31962906 eV
energy without entropy = -90.33307197 energy(sigma->0) = -90.32411003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.4599175E-04 (-0.1415382E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0388279 magnetization
Broyden mixing:
rms(total) = 0.73743E-03 rms(broyden)= 0.73705E-03
rms(prec ) = 0.92844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
7.6642 3.9488 2.5877 2.2005 1.9123 1.1534 1.1534 0.9710 0.9710 1.1208
1.1208 1.1165 0.9545 0.9545 0.8922 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.10227264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33110456
PAW double counting = 5690.37990347 -5628.91785441
entropy T*S EENTRO = 0.01346636
eigenvalues EBANDS = -562.65299718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31967505 eV
energy without entropy = -90.33314142 energy(sigma->0) = -90.32416384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1908069E-04 (-0.4562254E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0388749 magnetization
Broyden mixing:
rms(total) = 0.47199E-03 rms(broyden)= 0.47194E-03
rms(prec ) = 0.60014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
7.9454 4.2622 2.6387 2.4284 1.7866 1.7866 1.0987 1.0987 1.0879 1.0879
1.1244 1.1244 0.9455 0.9455 0.9206 0.8662 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.09174814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33066885
PAW double counting = 5689.91824049 -5628.45605117
entropy T*S EENTRO = 0.01346585
eigenvalues EBANDS = -562.66324478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31969413 eV
energy without entropy = -90.33315999 energy(sigma->0) = -90.32418275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1247156E-04 (-0.6386651E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0389838 magnetization
Broyden mixing:
rms(total) = 0.21536E-03 rms(broyden)= 0.21491E-03
rms(prec ) = 0.27526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.9739 4.6957 2.8848 2.5667 2.0303 1.5884 1.1258 1.1258 1.0765 1.0765
1.1056 1.1056 0.9633 0.9633 0.8985 0.8985 0.8399 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.07888495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33003785
PAW double counting = 5689.38234209 -5627.91995847
entropy T*S EENTRO = 0.01346228
eigenvalues EBANDS = -562.67568018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31970660 eV
energy without entropy = -90.33316888 energy(sigma->0) = -90.32419403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2125976E-05 (-0.1350825E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0389838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.99382358
-Hartree energ DENC = -2858.07730927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32995136
PAW double counting = 5689.34182729 -5627.87940574
entropy T*S EENTRO = 0.01345780
eigenvalues EBANDS = -562.67720494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31970873 eV
energy without entropy = -90.33316653 energy(sigma->0) = -90.32419466
--------------------------------------------------------------------------------------------------------
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 -79.6649 2 -79.6747 3 -79.6971 4 -79.6040 5 -93.0542
6 -93.1370 7 -92.9838 8 -92.8751 9 -39.5682 10 -39.6077
11 -39.6259 12 -39.6260 13 -39.5149 14 -39.7156 15 -39.9207
16 -39.8597 17 -39.7039 18 -43.9315
E-fermi : -5.6836 XC(G=0): -2.6419 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1879 2.00000
2 -23.9445 2.00000
3 -23.6412 2.00000
4 -23.3260 2.00000
5 -14.0858 2.00000
6 -13.4378 2.00000
7 -12.5991 2.00000
8 -11.7262 2.00000
9 -10.5359 2.00000
10 -9.6304 2.00000
11 -9.5671 2.00000
12 -9.2039 2.00000
13 -8.8473 2.00000
14 -8.7672 2.00000
15 -8.4209 2.00000
16 -8.0228 2.00000
17 -7.7989 2.00000
18 -7.7181 2.00000
19 -7.3117 2.00000
20 -6.9389 2.00000
21 -6.8398 2.00000
22 -6.4508 2.00000
23 -6.3323 2.00004
24 -6.1432 2.00544
25 -5.8495 1.99433
26 -0.0847 0.00000
27 0.0591 0.00000
28 0.3391 0.00000
29 0.6411 0.00000
30 0.6703 0.00000
31 1.3244 0.00000
32 1.3834 0.00000
33 1.5414 0.00000
34 1.6169 0.00000
35 1.7219 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9450 2.00000
3 -23.6416 2.00000
4 -23.3265 2.00000
5 -14.0859 2.00000
6 -13.4383 2.00000
7 -12.5995 2.00000
8 -11.7264 2.00000
9 -10.5366 2.00000
10 -9.6296 2.00000
11 -9.5657 2.00000
12 -9.2032 2.00000
13 -8.8544 2.00000
14 -8.7677 2.00000
15 -8.4186 2.00000
16 -8.0293 2.00000
17 -7.7972 2.00000
18 -7.7129 2.00000
19 -7.3133 2.00000
20 -6.9434 2.00000
21 -6.8397 2.00000
22 -6.4514 2.00000
23 -6.3329 2.00004
24 -6.1437 2.00538
25 -5.8514 1.99875
26 0.0099 0.00000
27 0.1753 0.00000
28 0.3208 0.00000
29 0.5495 0.00000
30 0.8510 0.00000
31 1.0064 0.00000
32 1.2728 0.00000
33 1.4621 0.00000
34 1.6380 0.00000
35 1.7209 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.9449 2.00000
3 -23.6417 2.00000
4 -23.3265 2.00000
5 -14.0858 2.00000
6 -13.4382 2.00000
7 -12.6003 2.00000
8 -11.7263 2.00000
9 -10.5328 2.00000
10 -9.6297 2.00000
11 -9.5734 2.00000
12 -9.2027 2.00000
13 -8.8462 2.00000
14 -8.7672 2.00000
15 -8.4264 2.00000
16 -8.0271 2.00000
17 -7.7974 2.00000
18 -7.7185 2.00000
19 -7.3121 2.00000
20 -6.9354 2.00000
21 -6.8408 2.00000
22 -6.4502 2.00000
23 -6.3363 2.00004
24 -6.1430 2.00547
25 -5.8479 1.99077
26 -0.0744 0.00000
27 0.1665 0.00000
28 0.5044 0.00000
29 0.5660 0.00000
30 0.6702 0.00000
31 0.9917 0.00000
32 1.3741 0.00000
33 1.5173 0.00000
34 1.5640 0.00000
35 1.6842 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.9449 2.00000
3 -23.6417 2.00000
4 -23.3266 2.00000
5 -14.0860 2.00000
6 -13.4382 2.00000
7 -12.5995 2.00000
8 -11.7267 2.00000
9 -10.5362 2.00000
10 -9.6307 2.00000
11 -9.5674 2.00000
12 -9.2044 2.00000
13 -8.8477 2.00000
14 -8.7677 2.00000
15 -8.4214 2.00000
16 -8.0233 2.00000
17 -7.7996 2.00000
18 -7.7186 2.00000
19 -7.3124 2.00000
20 -6.9397 2.00000
21 -6.8407 2.00000
22 -6.4517 2.00000
23 -6.3328 2.00004
24 -6.1439 2.00536
25 -5.8503 1.99633
26 -0.0849 0.00000
27 0.0508 0.00000
28 0.4984 0.00000
29 0.6535 0.00000
30 0.7412 0.00000
31 1.0016 0.00000
32 1.3861 0.00000
33 1.4418 0.00000
34 1.5822 0.00000
35 1.6434 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1883 2.00000
2 -23.9450 2.00000
3 -23.6417 2.00000
4 -23.3265 2.00000
5 -14.0857 2.00000
6 -13.4384 2.00000
7 -12.6002 2.00000
8 -11.7262 2.00000
9 -10.5331 2.00000
10 -9.6284 2.00000
11 -9.5714 2.00000
12 -9.2014 2.00000
13 -8.8527 2.00000
14 -8.7672 2.00000
15 -8.4236 2.00000
16 -8.0331 2.00000
17 -7.7951 2.00000
18 -7.7126 2.00000
19 -7.3131 2.00000
20 -6.9390 2.00000
21 -6.8403 2.00000
22 -6.4500 2.00000
23 -6.3361 2.00004
24 -6.1427 2.00550
25 -5.8491 1.99357
26 0.0288 0.00000
27 0.2124 0.00000
28 0.5208 0.00000
29 0.6100 0.00000
30 0.7028 0.00000
31 1.1024 0.00000
32 1.2876 0.00000
33 1.2986 0.00000
34 1.4126 0.00000
35 1.5171 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9449 2.00000
3 -23.6417 2.00000
4 -23.3266 2.00000
5 -14.0858 2.00000
6 -13.4382 2.00000
7 -12.6003 2.00000
8 -11.7263 2.00000
9 -10.5328 2.00000
10 -9.6297 2.00000
11 -9.5733 2.00000
12 -9.2026 2.00000
13 -8.8460 2.00000
14 -8.7671 2.00000
15 -8.4265 2.00000
16 -8.0271 2.00000
17 -7.7973 2.00000
18 -7.7184 2.00000
19 -7.3121 2.00000
20 -6.9353 2.00000
21 -6.8411 2.00000
22 -6.4502 2.00000
23 -6.3362 2.00004
24 -6.1428 2.00548
25 -5.8479 1.99076
26 -0.0780 0.00000
27 0.1334 0.00000
28 0.5979 0.00000
29 0.6952 0.00000
30 0.8166 0.00000
31 0.9860 0.00000
32 1.1037 0.00000
33 1.3620 0.00000
34 1.4513 0.00000
35 1.5919 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9450 2.00000
3 -23.6416 2.00000
4 -23.3265 2.00000
5 -14.0860 2.00000
6 -13.4383 2.00000
7 -12.5994 2.00000
8 -11.7264 2.00000
9 -10.5365 2.00000
10 -9.6296 2.00000
11 -9.5656 2.00000
12 -9.2032 2.00000
13 -8.8543 2.00000
14 -8.7677 2.00000
15 -8.4188 2.00000
16 -8.0293 2.00000
17 -7.7969 2.00000
18 -7.7128 2.00000
19 -7.3132 2.00000
20 -6.9435 2.00000
21 -6.8399 2.00000
22 -6.4515 2.00000
23 -6.3328 2.00004
24 -6.1436 2.00540
25 -5.8515 1.99893
26 0.0076 0.00000
27 0.1296 0.00000
28 0.4788 0.00000
29 0.5823 0.00000
30 0.9457 0.00000
31 1.0114 0.00000
32 1.1761 0.00000
33 1.2696 0.00000
34 1.5588 0.00000
35 1.6306 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1880 2.00000
2 -23.9445 2.00000
3 -23.6413 2.00000
4 -23.3262 2.00000
5 -14.0855 2.00000
6 -13.4382 2.00000
7 -12.6000 2.00000
8 -11.7257 2.00000
9 -10.5328 2.00000
10 -9.6283 2.00000
11 -9.5712 2.00000
12 -9.2011 2.00000
13 -8.8524 2.00000
14 -8.7667 2.00000
15 -8.4233 2.00000
16 -8.0327 2.00000
17 -7.7944 2.00000
18 -7.7121 2.00000
19 -7.3126 2.00000
20 -6.9385 2.00000
21 -6.8397 2.00000
22 -6.4496 2.00000
23 -6.3354 2.00004
24 -6.1420 2.00557
25 -5.8487 1.99260
26 0.0334 0.00000
27 0.1538 0.00000
28 0.6119 0.00000
29 0.7118 0.00000
30 0.8576 0.00000
31 1.0823 0.00000
32 1.1919 0.00000
33 1.2408 0.00000
34 1.2966 0.00000
35 1.5127 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
13.678 -16.760 -0.024 -0.024 0.001 0.030 0.030 -0.001
-16.760 20.565 0.031 0.030 -0.001 -0.039 -0.038 0.001
-0.024 0.031 -10.246 0.010 -0.054 12.655 -0.013 0.072
-0.024 0.030 0.010 -10.228 0.042 -0.013 12.632 -0.057
0.001 -0.001 -0.054 0.042 -10.355 0.072 -0.057 12.801
0.030 -0.039 12.655 -0.013 0.072 -15.551 0.018 -0.096
0.030 -0.038 -0.013 12.632 -0.057 0.018 -15.519 0.076
-0.001 0.001 0.072 -0.057 12.801 -0.096 0.076 -15.747
total augmentation occupancy for first ion, spin component: 1
3.014 0.576 0.083 0.079 -0.002 0.033 0.032 -0.001
0.576 0.139 0.079 0.077 -0.003 0.015 0.014 -0.001
0.083 0.079 2.261 -0.028 0.112 0.280 -0.015 0.074
0.079 0.077 -0.028 2.256 -0.075 -0.015 0.262 -0.057
-0.002 -0.003 0.112 -0.075 2.499 0.074 -0.057 0.434
0.033 0.015 0.280 -0.015 0.074 0.039 -0.005 0.021
0.032 0.014 -0.015 0.262 -0.057 -0.005 0.035 -0.016
-0.001 -0.001 0.074 -0.057 0.434 0.021 -0.016 0.084
------------------------ 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 729.76082 878.88190 -720.65081 -67.38159 -30.00930 -304.96775
Hartree 1402.54989 1343.10143 112.43542 -37.24127 -25.33552 -207.58460
E(xc) -204.11896 -203.55363 -204.19523 -0.06646 -0.02143 -0.29717
Local -2717.47192 -2784.09687 29.68661 100.69510 55.65590 498.71197
n-local 15.99911 15.84221 17.60422 -0.28176 0.48030 0.42678
augment 7.68624 7.07970 6.91954 0.17527 -0.08001 0.67571
Kinetic 755.03576 732.16015 746.90387 3.83059 -0.81517 12.56050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0260138 -3.0520643 -3.7633170 -0.2701186 -0.1252209 -0.4745565
in kB -4.8482107 -4.8899483 -6.0295012 -0.4327780 -0.2006261 -0.7603237
external PRESSURE = -5.2558867 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.146E+03 0.780E+02 0.403E+02 -.156E+03 -.878E+02 -.424E+00 0.100E+02 0.984E+01 -.118E-03 -.145E-03 0.139E-03
-.107E+03 -.667E+02 -.708E+02 0.111E+03 0.677E+02 0.930E+02 -.369E+01 -.900E+00 -.222E+02 -.112E-03 0.207E-03 -.699E-03
0.116E+03 0.729E+02 -.100E+03 -.129E+03 -.774E+02 0.108E+03 0.125E+02 0.493E+01 -.725E+01 0.352E-04 -.374E-03 0.329E-03
0.135E+03 -.141E+03 0.630E+02 -.166E+03 0.157E+03 -.511E+02 0.310E+02 -.160E+02 -.119E+02 -.255E-03 -.122E-03 0.172E-03
0.650E+02 0.160E+03 -.390E+01 -.667E+02 -.164E+03 0.440E+01 0.210E+01 0.312E+01 -.693E+00 -.195E-03 0.342E-04 0.331E-03
-.140E+03 0.735E+02 0.597E+02 0.143E+03 -.749E+02 -.611E+02 -.307E+01 0.135E+01 0.137E+01 0.215E-03 -.714E-03 -.329E-03
0.146E+02 -.800E+02 -.137E+03 -.152E+02 0.819E+02 0.140E+03 -.370E-01 -.211E+01 -.315E+01 -.817E-04 -.651E-04 0.159E-05
-.223E+02 -.142E+03 0.547E+02 0.224E+02 0.145E+03 -.565E+02 0.172E+00 -.304E+01 0.164E+01 -.220E-03 0.792E-03 -.381E-03
0.993E+00 0.400E+02 -.351E+02 -.564E+00 -.422E+02 0.376E+02 -.389E+00 0.210E+01 -.241E+01 0.510E-05 -.153E-04 0.808E-04
0.296E+02 0.302E+02 0.333E+02 -.314E+02 -.315E+02 -.357E+02 0.172E+01 0.123E+01 0.242E+01 0.340E-04 0.361E-05 0.715E-05
-.216E+02 0.933E+01 0.490E+02 0.223E+02 -.939E+01 -.519E+02 -.690E+00 0.449E-01 0.302E+01 0.895E-05 -.408E-04 -.905E-04
-.386E+02 0.267E+02 -.197E+02 0.407E+02 -.281E+02 0.214E+02 -.217E+01 0.147E+01 -.179E+01 0.218E-04 -.220E-04 0.315E-04
0.305E+02 -.117E+02 -.436E+02 -.328E+02 0.121E+02 0.460E+02 0.230E+01 -.411E+00 -.227E+01 -.100E-05 -.847E-05 0.144E-04
-.225E+02 -.256E+02 -.357E+02 0.253E+02 0.268E+02 0.366E+02 -.277E+01 -.111E+01 -.110E+01 -.103E-04 0.293E-04 0.692E-04
0.164E+00 -.357E+02 -.223E+02 -.106E+01 0.376E+02 0.246E+02 0.864E+00 -.202E+01 -.229E+01 -.564E-04 0.608E-04 -.642E-06
0.156E+02 -.167E+02 0.387E+02 -.177E+02 0.166E+02 -.408E+02 0.206E+01 0.157E+00 0.217E+01 -.252E-06 0.476E-04 -.283E-04
-.306E+02 -.240E+02 0.219E+02 0.332E+02 0.250E+02 -.231E+02 -.263E+01 -.960E+00 0.133E+01 -.738E-04 0.349E-06 -.415E-04
-.184E+02 -.131E+02 0.958E+02 0.215E+02 0.130E+02 -.103E+03 -.309E+01 0.152E+00 0.766E+01 -.535E-04 -.157E-05 0.149E-03
-----------------------------------------------------------------------------------------------
-.338E+02 0.201E+01 0.256E+02 0.142E-13 0.888E-13 -.853E-13 0.338E+02 -.199E+01 -.256E+02 -.856E-03 -.334E-03 -.244E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70758 2.68223 4.91577 -0.133426 0.222052 0.107290
6.03282 5.04843 5.26423 -0.124603 0.047959 -0.065335
2.50550 3.64700 6.21976 -0.003835 0.406301 0.109137
1.68537 6.02837 5.22841 0.190073 0.107647 0.021597
3.23460 2.34649 5.57971 0.460026 -0.303967 -0.191243
6.12829 3.48397 4.74476 0.049054 -0.048268 -0.011129
2.35433 5.25775 6.53230 -0.559249 -0.192419 -0.190702
5.78355 6.56498 4.62945 0.247087 -0.249555 -0.197957
3.41678 1.37630 6.68168 0.039323 -0.153119 0.078844
2.42942 1.78401 4.47034 -0.155846 0.010688 -0.025961
6.46510 3.47247 3.28366 -0.003886 -0.009765 0.154341
7.15103 2.79348 5.58131 -0.021587 0.071974 -0.065977
1.32155 5.43976 7.57100 -0.067872 -0.014269 0.147340
3.65748 5.78309 7.01450 0.124281 0.063512 -0.204818
5.37434 7.50788 5.70377 -0.027415 -0.053447 0.029165
4.72871 6.47968 3.56432 -0.035571 0.063934 0.099071
7.05009 7.03522 3.98660 -0.073989 0.033483 0.049916
2.07432 5.99409 4.33901 0.097434 -0.002741 0.156423
-----------------------------------------------------------------------------------
total drift: 0.001158 0.027519 -0.018664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3197087297 eV
energy without entropy= -90.3331665253 energy(sigma->0) = -90.32419466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.004 4.214
2 1.237 2.959 0.005 4.201
3 1.234 2.984 0.005 4.222
4 1.243 2.946 0.010 4.199
5 0.672 0.962 0.316 1.949
6 0.670 0.950 0.304 1.924
7 0.674 0.959 0.299 1.932
8 0.688 0.972 0.196 1.856
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.517
User time (sec): 160.678
System time (sec): 0.840
Elapsed time (sec): 161.669
Maximum memory used (kb): 894364.
Average memory used (kb): N/A
Minor page faults: 131520
Major page faults: 0
Voluntary context switches: 2488