./iterations/neb0_image04_iter19_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 2024.09.29 21:20:56
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 0.470 0.228 0.482- 5 1.66 6 1.66
2 0.548 0.472 0.386- 6 1.69 8 1.74
3 0.331 0.374 0.664- 5 1.65 7 1.67
4 0.323 0.633 0.584- 18 1.02 7 1.59
5 0.332 0.237 0.573- 9 1.51 10 1.51 3 1.65 1 1.66
6 0.600 0.320 0.437- 12 1.51 11 1.51 1 1.66 2 1.69
7 0.279 0.529 0.696- 13 1.53 14 1.53 4 1.59 3 1.67
8 0.509 0.641 0.401- 16 1.46 17 1.51 2 1.74
9 0.329 0.114 0.661- 5 1.51
10 0.214 0.236 0.477- 5 1.51
11 0.667 0.240 0.328- 6 1.51
12 0.694 0.330 0.555- 6 1.51
13 0.128 0.510 0.710- 7 1.53
14 0.343 0.553 0.833- 7 1.53
15 0.374 0.756 0.383-
16 0.567 0.692 0.277- 8 1.46
17 0.583 0.678 0.527- 8 1.51
18 0.318 0.731 0.559- 4 1.02
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)
0.469850420 0.227563420 0.481736810
0.548162890 0.471950930 0.385767450
0.331480600 0.373743120 0.663764680
0.323012060 0.633073000 0.584408060
0.331523430 0.236661780 0.572523070
0.600217610 0.319828260 0.436814020
0.279213220 0.528586300 0.695992340
0.509210140 0.640948790 0.400656980
0.329188020 0.114430520 0.661164190
0.214298330 0.236208100 0.477229380
0.667161560 0.239627560 0.327521020
0.693956490 0.329979980 0.554878850
0.128282730 0.510427340 0.710064120
0.342795520 0.552589250 0.832756930
0.373572440 0.755813590 0.383402850
0.567184100 0.691620160 0.277025900
0.583436080 0.678078810 0.526850750
0.317540500 0.731387030 0.558500600
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)
0.46985042 0.22756342 0.48173681
0.54816289 0.47195093 0.38576745
0.33148060 0.37374312 0.66376468
0.32301206 0.63307300 0.58440806
0.33152343 0.23666178 0.57252307
0.60021761 0.31982826 0.43681402
0.27921322 0.52858630 0.69599234
0.50921014 0.64094879 0.40065698
0.32918802 0.11443052 0.66116419
0.21429833 0.23620810 0.47722938
0.66716156 0.23962756 0.32752102
0.69395649 0.32997998 0.55487885
0.12828273 0.51042734 0.71006412
0.34279552 0.55258925 0.83275693
0.37357244 0.75581359 0.38340285
0.56718410 0.69162016 0.27702590
0.58343608 0.67807881 0.52685075
0.31754050 0.73138703 0.55850060
position of ions in cartesian coordinates (Angst):
4.69850420 2.27563420 4.81736810
5.48162890 4.71950930 3.85767450
3.31480600 3.73743120 6.63764680
3.23012060 6.33073000 5.84408060
3.31523430 2.36661780 5.72523070
6.00217610 3.19828260 4.36814020
2.79213220 5.28586300 6.95992340
5.09210140 6.40948790 4.00656980
3.29188020 1.14430520 6.61164190
2.14298330 2.36208100 4.77229380
6.67161560 2.39627560 3.27521020
6.93956490 3.29979980 5.54878850
1.28282730 5.10427340 7.10064120
3.42795520 5.52589250 8.32756930
3.73572440 7.55813590 3.83402850
5.67184100 6.91620160 2.77025900
5.83436080 6.78078810 5.26850750
3.17540500 7.31387030 5.58500600
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
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) : 0.3617395E+03 (-0.1426104E+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 = 932.11931832
-Hartree energ DENC = -2737.40907942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49109455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01311744
eigenvalues EBANDS = -265.17355543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.73947857 eV
energy without entropy = 361.75259601 energy(sigma->0) = 361.74385105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3566527E+03 (-0.3443238E+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 = 932.11931832
-Hartree energ DENC = -2737.40907942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49109455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01227165
eigenvalues EBANDS = -621.85160981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.08681328 eV
energy without entropy = 5.07454163 energy(sigma->0) = 5.08272273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9853778E+02 (-0.9810423E+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 = 932.11931832
-Hartree energ DENC = -2737.40907942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49109455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01270061
eigenvalues EBANDS = -720.38981702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.45096497 eV
energy without entropy = -93.46366558 energy(sigma->0) = -93.45519851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4610898E+01 (-0.4596812E+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 = 932.11931832
-Hartree energ DENC = -2737.40907942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49109455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159611
eigenvalues EBANDS = -724.99961032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.06186277 eV
energy without entropy = -98.07345888 energy(sigma->0) = -98.06572814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9981565E-01 (-0.9976457E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6708722 magnetization
Broyden mixing:
rms(total) = 0.21489E+01 rms(broyden)= 0.21478E+01
rms(prec ) = 0.26626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2737.40907942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.49109455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -725.09942583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.16167842 eV
energy without entropy = -98.17327439 energy(sigma->0) = -98.16554374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8372951E+01 (-0.3080574E+01)
number of electron 49.9999976 magnetization
augmentation part 2.0974123 magnetization
Broyden mixing:
rms(total) = 0.11108E+01 rms(broyden)= 0.11103E+01
rms(prec ) = 0.12426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2837.16819425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.01222068
PAW double counting = 2992.63732981 -2930.96216055
entropy T*S EENTRO = 0.01862448
eigenvalues EBANDS = -622.08101691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78872723 eV
energy without entropy = -89.80735171 energy(sigma->0) = -89.79493539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7506299E+00 (-0.1686307E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0167857 magnetization
Broyden mixing:
rms(total) = 0.47376E+00 rms(broyden)= 0.47370E+00
rms(prec ) = 0.58274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
1.1261 1.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2859.12712142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80256283
PAW double counting = 4400.39980060 -4338.78981974
entropy T*S EENTRO = 0.02703165
eigenvalues EBANDS = -601.10502080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03809737 eV
energy without entropy = -89.06512902 energy(sigma->0) = -89.04710792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3747659E+00 (-0.5998705E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0365821 magnetization
Broyden mixing:
rms(total) = 0.17115E+00 rms(broyden)= 0.17113E+00
rms(prec ) = 0.23256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.1417 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2873.11100695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95752724
PAW double counting = 5012.22843801 -4950.60711406
entropy T*S EENTRO = 0.03095976
eigenvalues EBANDS = -587.91660494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.66333142 eV
energy without entropy = -88.69429118 energy(sigma->0) = -88.67365134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8491389E-01 (-0.1342953E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0374820 magnetization
Broyden mixing:
rms(total) = 0.46752E-01 rms(broyden)= 0.46722E-01
rms(prec ) = 0.88915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.3958 1.0854 1.0854 1.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2888.35363674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92476075
PAW double counting = 5254.04467603 -5192.47346277
entropy T*S EENTRO = 0.03232624
eigenvalues EBANDS = -573.50755056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57841753 eV
energy without entropy = -88.61074377 energy(sigma->0) = -88.58919295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7698052E-02 (-0.3580336E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0309237 magnetization
Broyden mixing:
rms(total) = 0.32600E-01 rms(broyden)= 0.32576E-01
rms(prec ) = 0.59662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.3104 1.6825 1.0499 1.0499 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2895.91639985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25923497
PAW double counting = 5291.19467435 -5229.63668922
entropy T*S EENTRO = 0.03148193
eigenvalues EBANDS = -566.25749117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57071948 eV
energy without entropy = -88.60220141 energy(sigma->0) = -88.58121346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8489033E-03 (-0.3456741E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0304452 magnetization
Broyden mixing:
rms(total) = 0.17885E-01 rms(broyden)= 0.17875E-01
rms(prec ) = 0.41591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.3973 2.3973 1.1500 1.1500 0.9261 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2896.85607095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25544067
PAW double counting = 5271.05148633 -5209.48107344
entropy T*S EENTRO = 0.03214769
eigenvalues EBANDS = -565.32796820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57156838 eV
energy without entropy = -88.60371607 energy(sigma->0) = -88.58228428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4474650E-02 (-0.1016750E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0364879 magnetization
Broyden mixing:
rms(total) = 0.17775E-01 rms(broyden)= 0.17763E-01
rms(prec ) = 0.30366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.4886 2.4886 1.0943 1.0943 0.8706 0.7908 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2899.54085527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28790093
PAW double counting = 5236.46182604 -5174.86506770
entropy T*S EENTRO = 0.03237402
eigenvalues EBANDS = -562.70669057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57604304 eV
energy without entropy = -88.60841705 energy(sigma->0) = -88.58683437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1146508E-02 (-0.2586346E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0327357 magnetization
Broyden mixing:
rms(total) = 0.79797E-02 rms(broyden)= 0.79735E-02
rms(prec ) = 0.18789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.7900 2.5604 1.2695 1.2695 0.9874 0.9874 0.8248 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2900.90287001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33633564
PAW double counting = 5244.56005565 -5182.96867791
entropy T*S EENTRO = 0.03239907
eigenvalues EBANDS = -561.38890151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57718954 eV
energy without entropy = -88.60958861 energy(sigma->0) = -88.58798923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3746020E-02 (-0.2219911E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0324594 magnetization
Broyden mixing:
rms(total) = 0.71281E-02 rms(broyden)= 0.71226E-02
rms(prec ) = 0.12590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
3.6830 2.5123 1.9122 1.0980 1.0980 0.8279 0.8279 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2902.33027645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35530190
PAW double counting = 5241.96326004 -5180.36424314
entropy T*S EENTRO = 0.03252363
eigenvalues EBANDS = -559.99197106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58093556 eV
energy without entropy = -88.61345919 energy(sigma->0) = -88.59177677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1803458E-02 (-0.2961628E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0320744 magnetization
Broyden mixing:
rms(total) = 0.58691E-02 rms(broyden)= 0.58686E-02
rms(prec ) = 0.93516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
4.2469 2.6013 2.0555 1.0584 1.0584 1.0898 1.0898 0.8844 0.8844 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.00666198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36433248
PAW double counting = 5241.48111794 -5179.88179312
entropy T*S EENTRO = 0.03255708
eigenvalues EBANDS = -559.32676095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58273902 eV
energy without entropy = -88.61529610 energy(sigma->0) = -88.59359138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.2461910E-02 (-0.1301804E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0323071 magnetization
Broyden mixing:
rms(total) = 0.48468E-02 rms(broyden)= 0.48416E-02
rms(prec ) = 0.69189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
4.8600 2.5832 2.3259 0.9921 0.9921 1.2170 1.0353 1.0353 0.8159 0.8159
0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.32761420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36173920
PAW double counting = 5240.82980464 -5179.23125400
entropy T*S EENTRO = 0.03246151
eigenvalues EBANDS = -559.00480759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58520093 eV
energy without entropy = -88.61766244 energy(sigma->0) = -88.59602144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7147443E-03 (-0.2058074E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0326311 magnetization
Broyden mixing:
rms(total) = 0.32802E-02 rms(broyden)= 0.32795E-02
rms(prec ) = 0.46239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
5.5906 2.7382 2.4405 1.5239 0.9349 0.9349 1.0237 1.0237 0.8121 0.8121
0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.36627904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35941396
PAW double counting = 5241.51088060 -5179.91191145
entropy T*S EENTRO = 0.03240729
eigenvalues EBANDS = -558.96489656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58591567 eV
energy without entropy = -88.61832297 energy(sigma->0) = -88.59671811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.5112651E-03 (-0.1643483E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0328961 magnetization
Broyden mixing:
rms(total) = 0.14328E-02 rms(broyden)= 0.14307E-02
rms(prec ) = 0.22535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
6.1684 2.8846 2.3446 1.6333 1.1386 1.1386 1.1198 0.8363 0.8363 0.9378
0.9378 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.38927496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35693734
PAW double counting = 5241.50824953 -5179.90871174
entropy T*S EENTRO = 0.03242362
eigenvalues EBANDS = -558.94052024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58642694 eV
energy without entropy = -88.61885056 energy(sigma->0) = -88.59723481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.4941712E-03 (-0.7807975E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0327036 magnetization
Broyden mixing:
rms(total) = 0.10340E-02 rms(broyden)= 0.10327E-02
rms(prec ) = 0.15243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
7.0580 3.3726 2.4195 2.4195 1.3314 0.9499 0.9499 1.0558 1.0558 0.9449
0.9449 0.8393 0.8393 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.36117274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35404971
PAW double counting = 5241.05753498 -5179.45763507
entropy T*S EENTRO = 0.03246621
eigenvalues EBANDS = -558.96663372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58692111 eV
energy without entropy = -88.61938732 energy(sigma->0) = -88.59774318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.2177387E-03 (-0.1674960E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0327606 magnetization
Broyden mixing:
rms(total) = 0.59327E-03 rms(broyden)= 0.59312E-03
rms(prec ) = 0.82098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
7.2488 3.6996 2.5057 2.3219 1.5802 0.9669 0.9669 1.1135 1.1135 0.9833
0.9833 0.9048 0.9048 0.8680 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.36343997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35328278
PAW double counting = 5241.27687084 -5179.67684777
entropy T*S EENTRO = 0.03245314
eigenvalues EBANDS = -558.96392740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58713885 eV
energy without entropy = -88.61959199 energy(sigma->0) = -88.59795656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8695726E-04 (-0.1787278E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0326878 magnetization
Broyden mixing:
rms(total) = 0.31712E-03 rms(broyden)= 0.31655E-03
rms(prec ) = 0.44222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
7.5677 4.0897 2.5592 2.4621 1.7853 1.4152 0.9724 0.9724 1.0913 1.0913
0.9760 0.9760 0.8477 0.8477 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.38080299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35450319
PAW double counting = 5241.87106599 -5180.27133109
entropy T*S EENTRO = 0.03244182
eigenvalues EBANDS = -558.94757225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58722581 eV
energy without entropy = -88.61966763 energy(sigma->0) = -88.59803975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3828082E-04 (-0.4599195E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0326633 magnetization
Broyden mixing:
rms(total) = 0.23913E-03 rms(broyden)= 0.23904E-03
rms(prec ) = 0.31472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
7.7247 4.5503 2.7220 2.4050 2.0477 1.4916 0.9791 0.9791 1.0779 1.0779
0.9917 0.9917 0.9724 0.9724 0.8122 0.8675 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.37516601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35442015
PAW double counting = 5241.78748336 -5180.18775455
entropy T*S EENTRO = 0.03244071
eigenvalues EBANDS = -558.95315727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58726409 eV
energy without entropy = -88.61970480 energy(sigma->0) = -88.59807766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1208429E-04 (-0.1951217E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0326675 magnetization
Broyden mixing:
rms(total) = 0.10020E-03 rms(broyden)= 0.10011E-03
rms(prec ) = 0.13614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
7.7605 4.6841 2.6110 2.6110 1.9281 0.9738 0.9738 1.2726 1.2726 1.4318
0.9777 0.9777 1.1818 1.1818 0.8659 0.8659 0.8381 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.37216721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35429162
PAW double counting = 5241.61848862 -5180.01871784
entropy T*S EENTRO = 0.03244264
eigenvalues EBANDS = -558.95608352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58727617 eV
energy without entropy = -88.61971881 energy(sigma->0) = -88.59809039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5872495E-05 (-0.1171233E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0326675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.11931832
-Hartree energ DENC = -2903.36750372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35401782
PAW double counting = 5241.38506354 -5179.78526918
entropy T*S EENTRO = 0.03244407
eigenvalues EBANDS = -558.96050409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58728204 eV
energy without entropy = -88.61972611 energy(sigma->0) = -88.59809673
--------------------------------------------------------------------------------------------------------
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 -79.4879 2 -79.4749 3 -79.5763 4 -80.4091 5 -93.1403
6 -93.2001 7 -93.1908 8 -93.3838 9 -39.6433 10 -39.5194
11 -39.5842 12 -39.5034 13 -39.2964 14 -39.2260 15 -39.2195
16 -39.6485 17 -39.6948 18 -44.1603
E-fermi : -5.5876 XC(G=0): -2.6626 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6452 2.00000
2 -23.8198 2.00000
3 -23.3539 2.00000
4 -22.9660 2.00000
5 -14.3014 2.00000
6 -13.4773 2.00000
7 -12.8366 2.00000
8 -11.6088 2.00000
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10 -9.9144 2.00000
11 -9.2717 2.00000
12 -9.0979 2.00000
13 -8.7798 2.00000
14 -8.7168 2.00000
15 -8.3446 2.00000
16 -8.0903 2.00000
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19 -7.0942 2.00000
20 -7.0639 2.00000
21 -6.8022 2.00000
22 -6.2008 2.00013
23 -5.9433 2.03051
24 -5.7759 2.03593
25 -5.7309 1.93126
26 -1.2831 -0.00000
27 -0.0182 0.00000
28 0.4203 0.00000
29 0.5901 0.00000
30 0.6498 0.00000
31 0.8712 0.00000
32 1.2784 0.00000
33 1.4329 0.00000
34 1.5540 0.00000
35 1.6482 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8203 2.00000
3 -23.3544 2.00000
4 -22.9665 2.00000
5 -14.3018 2.00000
6 -13.4777 2.00000
7 -12.8369 2.00000
8 -11.6094 2.00000
9 -10.3644 2.00000
10 -9.9148 2.00000
11 -9.2738 2.00000
12 -9.0985 2.00000
13 -8.7799 2.00000
14 -8.7165 2.00000
15 -8.3450 2.00000
16 -8.0908 2.00000
17 -7.8384 2.00000
18 -7.4285 2.00000
19 -7.0952 2.00000
20 -7.0652 2.00000
21 -6.8036 2.00000
22 -6.2019 2.00012
23 -5.9367 2.03321
24 -5.7813 2.04311
25 -5.7351 1.94473
26 -1.2756 -0.00000
27 0.0857 0.00000
28 0.4187 0.00000
29 0.6570 0.00000
30 0.6786 0.00000
31 0.7961 0.00000
32 1.0216 0.00000
33 1.4162 0.00000
34 1.4811 0.00000
35 1.6181 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8203 2.00000
3 -23.3543 2.00000
4 -22.9665 2.00000
5 -14.3002 2.00000
6 -13.4791 2.00000
7 -12.8390 2.00000
8 -11.6089 2.00000
9 -10.3599 2.00000
10 -9.9130 2.00000
11 -9.2718 2.00000
12 -9.1110 2.00000
13 -8.7780 2.00000
14 -8.7166 2.00000
15 -8.3487 2.00000
16 -8.0920 2.00000
17 -7.8369 2.00000
18 -7.4290 2.00000
19 -7.0894 2.00000
20 -7.0589 2.00000
21 -6.7984 2.00000
22 -6.2036 2.00012
23 -5.9480 2.02871
24 -5.7829 2.04508
25 -5.7235 1.90535
26 -1.2654 -0.00000
27 -0.0750 0.00000
28 0.3444 0.00000
29 0.5638 0.00000
30 0.6907 0.00000
31 1.0108 0.00000
32 1.1895 0.00000
33 1.3726 0.00000
34 1.4903 0.00000
35 1.5985 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8204 2.00000
3 -23.3543 2.00000
4 -22.9664 2.00000
5 -14.3018 2.00000
6 -13.4776 2.00000
7 -12.8368 2.00000
8 -11.6095 2.00000
9 -10.3653 2.00000
10 -9.9147 2.00000
11 -9.2725 2.00000
12 -9.0978 2.00000
13 -8.7815 2.00000
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16 -8.0896 2.00000
17 -7.8383 2.00000
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19 -7.0954 2.00000
20 -7.0652 2.00000
21 -6.8021 2.00000
22 -6.2020 2.00012
23 -5.9447 2.02997
24 -5.7753 2.03502
25 -5.7324 1.93599
26 -1.2831 -0.00000
27 0.0644 0.00000
28 0.4406 0.00000
29 0.5156 0.00000
30 0.7111 0.00000
31 0.9581 0.00000
32 1.0410 0.00000
33 1.3580 0.00000
34 1.5565 0.00000
35 1.6336 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8203 2.00000
3 -23.3542 2.00000
4 -22.9665 2.00000
5 -14.3001 2.00000
6 -13.4791 2.00000
7 -12.8390 2.00000
8 -11.6090 2.00000
9 -10.3586 2.00000
10 -9.9127 2.00000
11 -9.2733 2.00000
12 -9.1112 2.00000
13 -8.7776 2.00000
14 -8.7157 2.00000
15 -8.3485 2.00000
16 -8.0919 2.00000
17 -7.8378 2.00000
18 -7.4288 2.00000
19 -7.0897 2.00000
20 -7.0591 2.00000
21 -6.7991 2.00000
22 -6.2041 2.00012
23 -5.9408 2.03153
24 -5.7872 2.04990
25 -5.7275 1.91939
26 -1.2616 -0.00000
27 -0.0117 0.00000
28 0.4741 0.00000
29 0.5384 0.00000
30 0.7978 0.00000
31 0.8879 0.00000
32 1.0939 0.00000
33 1.2935 0.00000
34 1.4618 0.00000
35 1.5122 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8202 2.00000
3 -23.3543 2.00000
4 -22.9666 2.00000
5 -14.3002 2.00000
6 -13.4791 2.00000
7 -12.8389 2.00000
8 -11.6091 2.00000
9 -10.3595 2.00000
10 -9.9128 2.00000
11 -9.2721 2.00000
12 -9.1103 2.00000
13 -8.7791 2.00000
14 -8.7167 2.00000
15 -8.3487 2.00000
16 -8.0907 2.00000
17 -7.8375 2.00000
18 -7.4289 2.00000
19 -7.0898 2.00000
20 -7.0591 2.00000
21 -6.7976 2.00000
22 -6.2043 2.00012
23 -5.9486 2.02847
24 -5.7815 2.04335
25 -5.7242 1.90774
26 -1.2663 -0.00000
27 -0.0597 0.00000
28 0.4362 0.00000
29 0.6300 0.00000
30 0.7679 0.00000
31 0.9257 0.00000
32 1.0295 0.00000
33 1.2894 0.00000
34 1.3557 0.00000
35 1.6411 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6457 2.00000
2 -23.8203 2.00000
3 -23.3543 2.00000
4 -22.9665 2.00000
5 -14.3017 2.00000
6 -13.4777 2.00000
7 -12.8367 2.00000
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9 -10.3640 2.00000
10 -9.9146 2.00000
11 -9.2741 2.00000
12 -9.0980 2.00000
13 -8.7811 2.00000
14 -8.7165 2.00000
15 -8.3450 2.00000
16 -8.0896 2.00000
17 -7.8391 2.00000
18 -7.4282 2.00000
19 -7.0955 2.00000
20 -7.0655 2.00000
21 -6.8028 2.00000
22 -6.2023 2.00012
23 -5.9374 2.03290
24 -5.7801 2.04161
25 -5.7357 1.94655
26 -1.2757 -0.00000
27 0.1250 0.00000
28 0.4456 0.00000
29 0.6332 0.00000
30 0.6996 0.00000
31 0.8923 0.00000
32 1.1979 0.00000
33 1.2725 0.00000
34 1.3895 0.00000
35 1.5494 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6452 2.00000
2 -23.8199 2.00000
3 -23.3539 2.00000
4 -22.9661 2.00000
5 -14.2999 2.00000
6 -13.4789 2.00000
7 -12.8386 2.00000
8 -11.6088 2.00000
9 -10.3580 2.00000
10 -9.9123 2.00000
11 -9.2734 2.00000
12 -9.1103 2.00000
13 -8.7784 2.00000
14 -8.7153 2.00000
15 -8.3480 2.00000
16 -8.0904 2.00000
17 -7.8380 2.00000
18 -7.4281 2.00000
19 -7.0898 2.00000
20 -7.0585 2.00000
21 -6.7978 2.00000
22 -6.2040 2.00012
23 -5.9410 2.03145
24 -5.7855 2.04808
25 -5.7274 1.91919
26 -1.2621 -0.00000
27 -0.0068 0.00000
28 0.5253 0.00000
29 0.5615 0.00000
30 0.8055 0.00000
31 1.0102 0.00000
32 1.2021 0.00000
33 1.2441 0.00000
34 1.3461 0.00000
35 1.5836 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
13.647 -16.719 -0.047 -0.022 0.004 0.058 0.027 -0.005
-16.719 20.513 0.059 0.028 -0.005 -0.075 -0.035 0.007
-0.047 0.059 -10.213 0.012 -0.035 12.611 -0.016 0.047
-0.022 0.028 0.012 -10.215 0.061 -0.016 12.613 -0.081
0.004 -0.005 -0.035 0.061 -10.301 0.047 -0.081 12.729
0.058 -0.075 12.611 -0.016 0.047 -15.490 0.021 -0.063
0.027 -0.035 -0.016 12.613 -0.081 0.021 -15.492 0.109
-0.005 0.007 0.047 -0.081 12.729 -0.063 0.109 -15.648
total augmentation occupancy for first ion, spin component: 1
2.984 0.559 0.159 0.073 -0.014 0.065 0.030 -0.006
0.559 0.137 0.152 0.071 -0.014 0.030 0.014 -0.003
0.159 0.152 2.255 -0.016 0.068 0.279 -0.015 0.049
0.073 0.071 -0.016 2.275 -0.115 -0.014 0.284 -0.084
-0.014 -0.014 0.068 -0.115 2.430 0.049 -0.084 0.401
0.065 0.030 0.279 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.015 0.284 -0.084 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.084 0.401 0.014 -0.023 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 -92.78532 1212.36318 -187.46065 -97.32076 -90.33665 -643.85783
Hartree 692.40308 1581.62263 629.34573 -61.37242 -41.63948 -453.74952
E(xc) -202.87068 -201.72975 -203.09252 -0.19836 -0.14590 -0.46517
Local -1189.11448 -3332.90912 -1035.90953 156.43789 124.25290 1082.34019
n-local 12.12958 14.81566 16.58537 -0.65250 -1.62115 0.34692
augment 8.29282 5.73992 8.17325 0.47944 0.49650 0.55277
Kinetic 757.33917 698.19599 761.83369 8.06220 8.60158 12.01670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0727755 -14.3684323 -2.9916097 5.4354827 -0.3921830 -2.8159461
in kB -11.3318406 -23.0207765 -4.7930892 8.7086072 -0.6283467 -4.5116450
external PRESSURE = -13.0485688 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.184E+03 0.625E+02 0.358E+02 -.203E+03 -.715E+02 -.179E+01 0.192E+02 0.905E+01 -.252E-04 -.170E-04 0.154E-03
-.724E+02 -.435E+02 0.136E+03 0.721E+02 0.440E+02 -.149E+03 -.498E+00 0.940E-01 0.131E+02 0.152E-03 -.137E-03 -.968E-05
0.391E+02 0.546E+02 -.149E+03 -.296E+02 -.571E+02 0.162E+03 -.939E+01 0.275E+01 -.138E+02 -.604E-04 -.171E-03 -.172E-03
0.563E+02 -.135E+03 0.748E+01 -.454E+02 0.124E+03 -.236E+02 -.105E+02 0.135E+02 0.145E+02 0.489E-04 0.977E-04 0.309E-03
0.115E+03 0.135E+03 -.156E+02 -.117E+03 -.137E+03 0.148E+02 0.242E+01 0.183E+01 0.526E+00 -.184E-03 -.192E-03 0.338E-05
-.164E+03 0.557E+02 0.351E+02 0.167E+03 -.587E+02 -.335E+02 -.370E+01 0.342E+01 -.155E+01 0.226E-03 0.792E-04 -.607E-04
0.985E+02 -.487E+02 -.142E+03 -.101E+03 0.491E+02 0.147E+03 0.186E+01 -.238E+01 -.219E+01 -.588E-04 0.114E-03 0.847E-04
-.101E+02 -.121E+03 0.535E+02 0.196E+02 0.129E+03 -.553E+02 -.931E+01 -.712E+01 0.210E+01 0.128E-03 -.342E-04 0.522E-04
0.102E+02 0.401E+02 -.282E+02 -.102E+02 -.422E+02 0.298E+02 0.330E-01 0.247E+01 -.178E+01 -.110E-04 -.714E-05 -.418E-04
0.442E+02 0.149E+02 0.266E+02 -.463E+02 -.149E+02 -.283E+02 0.234E+01 0.158E-01 0.193E+01 0.996E-05 -.234E-04 0.378E-04
-.315E+02 0.258E+02 0.341E+02 0.326E+02 -.270E+02 -.362E+02 -.135E+01 0.169E+01 0.217E+01 0.283E-04 -.352E-04 -.119E-06
-.430E+02 0.482E+01 -.289E+02 0.446E+02 -.447E+01 0.310E+02 -.188E+01 -.155E+00 -.238E+01 0.239E-04 -.115E-04 -.352E-05
0.495E+02 -.260E+01 -.166E+02 -.519E+02 0.259E+01 0.168E+02 0.289E+01 0.445E+00 -.315E+00 -.687E-05 -.854E-05 0.782E-05
-.807E+01 -.134E+02 -.488E+02 0.905E+01 0.140E+02 0.509E+02 -.123E+01 -.364E+00 -.267E+01 0.402E-06 0.179E-04 -.141E-04
0.169E+02 -.298E+02 0.236E+02 -.168E+02 0.292E+02 -.237E+02 0.118E+01 -.119E+01 0.388E+00 0.241E-04 0.503E-04 0.105E-04
-.182E+02 -.252E+02 0.376E+02 0.200E+02 0.265E+02 -.409E+02 -.124E+01 -.118E+01 0.281E+01 0.333E-04 0.354E-04 -.186E-04
-.334E+02 -.265E+02 -.240E+02 0.347E+02 0.273E+02 0.261E+02 -.151E+01 -.672E+00 -.253E+01 0.722E-05 0.207E-04 0.591E-05
0.164E+02 -.943E+02 0.154E+02 -.168E+02 0.989E+02 -.167E+02 0.269E+00 -.670E+01 0.196E+01 0.122E-04 0.616E-04 0.301E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.257E+02 -.213E+02 -.284E-13 -.156E-12 0.711E-14 -.314E+02 0.257E+02 0.213E+02 0.349E-03 -.161E-03 0.374E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69850 2.27563 4.81737 -0.056221 0.237885 0.134546
5.48163 4.71951 3.85767 -0.744133 0.610660 0.323149
3.31481 3.73743 6.63765 0.078903 0.287197 -0.425916
3.23012 6.33073 5.84408 0.447524 2.228416 -1.621989
3.31523 2.36662 5.72523 0.115064 -0.006015 -0.280791
6.00218 3.19828 4.36814 -0.533140 0.445273 0.020672
2.79213 5.28586 6.95992 -0.960272 -2.008278 2.512861
5.09210 6.40949 4.00657 0.176755 0.032337 0.211395
3.29188 1.14431 6.61164 -0.006406 0.371196 -0.124478
2.14298 2.36208 4.77229 0.215901 0.016884 0.250928
6.67162 2.39628 3.27521 -0.221499 0.525891 0.113250
6.93956 3.29980 5.54879 -0.225886 0.198059 -0.274095
1.28283 5.10427 7.10064 0.483185 0.437403 -0.182731
3.42796 5.52589 8.32757 -0.247573 0.240646 -0.617138
3.73572 7.55814 3.83403 1.268545 -1.802171 0.256181
5.67184 6.91620 2.77026 0.555280 0.074110 -0.530355
5.83436 6.78079 5.26851 -0.261042 0.166790 -0.404524
3.17540 7.31387 5.58501 -0.084985 -2.056282 0.639037
-----------------------------------------------------------------------------------
total drift: -0.007746 -0.012396 0.004942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5872820445 eV
energy without entropy= -88.6197261128 energy(sigma->0) = -88.59809673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.958 0.005 4.201
2 1.232 2.920 0.004 4.156
3 1.234 2.966 0.004 4.205
4 1.234 2.978 0.007 4.218
5 0.667 0.937 0.295 1.899
6 0.665 0.913 0.277 1.855
7 0.666 0.951 0.317 1.933
8 0.677 0.858 0.166 1.702
9 0.149 0.001 0.000 0.150
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.148 0.001 0.000 0.149
14 0.148 0.001 0.000 0.149
15 0.129 0.000 0.000 0.129
16 0.155 0.001 0.000 0.156
17 0.148 0.001 0.000 0.148
18 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 9.07 15.49 1.08 25.64
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.606
User time (sec): 161.310
System time (sec): 1.296
Elapsed time (sec): 162.884
Maximum memory used (kb): 897668.
Average memory used (kb): N/A
Minor page faults: 144428
Major page faults: 0
Voluntary context switches: 5428