iterations/neb0_image06_iter7_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 20:46:44
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 0.227 0.486- 6 1.61 5 1.64
2 0.562 0.460 0.384- 8 1.65 6 1.68
3 0.331 0.360 0.671- 5 1.65 7 1.67
4 0.336 0.619 0.566- 7 1.74
5 0.332 0.227 0.574- 9 1.47 10 1.47 1 1.64 3 1.65
6 0.604 0.307 0.441- 11 1.48 12 1.48 1 1.61 2 1.68
7 0.281 0.517 0.696- 14 1.50 13 1.51 3 1.67 4 1.74
8 0.511 0.610 0.426- 17 1.45 16 1.60 2 1.65
9 0.333 0.114 0.667- 5 1.47
10 0.216 0.230 0.483- 5 1.47
11 0.665 0.235 0.327- 6 1.48
12 0.697 0.324 0.555- 6 1.48
13 0.130 0.513 0.699- 7 1.51
14 0.344 0.555 0.826- 7 1.50
15 0.345 0.811 0.394-
16 0.540 0.691 0.291- 8 1.60
17 0.591 0.677 0.527- 8 1.45
18 0.322 0.794 0.518-
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)
0.470222050 0.227439330 0.485549900
0.562249930 0.459505080 0.383817800
0.331152540 0.360449740 0.670502280
0.336144840 0.619141690 0.566017690
0.332028720 0.227014090 0.573865210
0.603535290 0.306638390 0.440837810
0.280838880 0.517451010 0.696277950
0.510580200 0.610430270 0.426375570
0.332744920 0.113502460 0.666566720
0.216202320 0.229607560 0.482764980
0.665489380 0.235350890 0.327045600
0.696572750 0.324081310 0.555161250
0.130335040 0.513296500 0.699107500
0.344363310 0.555363350 0.826425000
0.344559140 0.811010040 0.394412310
0.539746560 0.690797520 0.291139530
0.591092330 0.676978000 0.526730080
0.322227930 0.794460740 0.518460820
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)
0.47022205 0.22743933 0.48554990
0.56224993 0.45950508 0.38381780
0.33115254 0.36044974 0.67050228
0.33614484 0.61914169 0.56601769
0.33202872 0.22701409 0.57386521
0.60353529 0.30663839 0.44083781
0.28083888 0.51745101 0.69627795
0.51058020 0.61043027 0.42637557
0.33274492 0.11350246 0.66656672
0.21620232 0.22960756 0.48276498
0.66548938 0.23535089 0.32704560
0.69657275 0.32408131 0.55516125
0.13033504 0.51329650 0.69910750
0.34436331 0.55536335 0.82642500
0.34455914 0.81101004 0.39441231
0.53974656 0.69079752 0.29113953
0.59109233 0.67697800 0.52673008
0.32222793 0.79446074 0.51846082
position of ions in cartesian coordinates (Angst):
4.70222050 2.27439330 4.85549900
5.62249930 4.59505080 3.83817800
3.31152540 3.60449740 6.70502280
3.36144840 6.19141690 5.66017690
3.32028720 2.27014090 5.73865210
6.03535290 3.06638390 4.40837810
2.80838880 5.17451010 6.96277950
5.10580200 6.10430270 4.26375570
3.32744920 1.13502460 6.66566720
2.16202320 2.29607560 4.82764980
6.65489380 2.35350890 3.27045600
6.96572750 3.24081310 5.55161250
1.30335040 5.13296500 6.99107500
3.44363310 5.55363350 8.26425000
3.44559140 8.11010040 3.94412310
5.39746560 6.90797520 2.91139530
5.91092330 6.76978000 5.26730080
3.22227930 7.94460740 5.18460820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (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) : 0.3604648E+03 (-0.1417087E+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 = 921.97541878
-Hartree energ DENC = -2736.58125883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84066346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01638937
eigenvalues EBANDS = -256.47844888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.46480315 eV
energy without entropy = 360.48119253 energy(sigma->0) = 360.47026628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3547251E+03 (-0.3417754E+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 = 921.97541878
-Hartree energ DENC = -2736.58125883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84066346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00190691
eigenvalues EBANDS = -611.22179685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.73975146 eV
energy without entropy = 5.73784455 energy(sigma->0) = 5.73911583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9721468E+02 (-0.9663242E+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 = 921.97541878
-Hartree energ DENC = -2736.58125883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84066346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01344323
eigenvalues EBANDS = -708.44801241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47492778 eV
energy without entropy = -91.48837100 energy(sigma->0) = -91.47940885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4783365E+01 (-0.4760857E+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 = 921.97541878
-Hartree energ DENC = -2736.58125883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84066346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162974
eigenvalues EBANDS = -713.22956415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.25829301 eV
energy without entropy = -96.26992274 energy(sigma->0) = -96.26216959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1067698E+00 (-0.1067017E+00)
number of electron 50.0000049 magnetization
augmentation part 2.6434694 magnetization
Broyden mixing:
rms(total) = 0.21504E+01 rms(broyden)= 0.21495E+01
rms(prec ) = 0.26805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2736.58125883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84066346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162676
eigenvalues EBANDS = -713.33633102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36506285 eV
energy without entropy = -96.37668961 energy(sigma->0) = -96.36893844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8415446E+01 (-0.3257303E+01)
number of electron 50.0000041 magnetization
augmentation part 1.9997726 magnetization
Broyden mixing:
rms(total) = 0.11308E+01 rms(broyden)= 0.11303E+01
rms(prec ) = 0.12621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2837.37227311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.37952389
PAW double counting = 2972.91872199 -2911.17235069
entropy T*S EENTRO = 0.02336326
eigenvalues EBANDS = -609.33717248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.94961716 eV
energy without entropy = -87.97298042 energy(sigma->0) = -87.95740491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7083131E+00 (-0.1933627E+00)
number of electron 50.0000038 magnetization
augmentation part 1.9631915 magnetization
Broyden mixing:
rms(total) = 0.49415E+00 rms(broyden)= 0.49407E+00
rms(prec ) = 0.60484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
1.0114 1.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2852.72026561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73659619
PAW double counting = 4252.85329398 -4191.06337098
entropy T*S EENTRO = 0.02190362
eigenvalues EBANDS = -594.68003125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.24130407 eV
energy without entropy = -87.26320769 energy(sigma->0) = -87.24860528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3899490E+00 (-0.6402533E-01)
number of electron 50.0000040 magnetization
augmentation part 1.9700857 magnetization
Broyden mixing:
rms(total) = 0.17534E+00 rms(broyden)= 0.17531E+00
rms(prec ) = 0.23634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
2.0846 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2869.47507323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.03053873
PAW double counting = 4970.12638595 -4908.33282973
entropy T*S EENTRO = 0.02451868
eigenvalues EBANDS = -578.83546540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.85135502 eV
energy without entropy = -86.87587370 energy(sigma->0) = -86.85952791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7932575E-01 (-0.1545839E-01)
number of electron 50.0000042 magnetization
augmentation part 1.9699768 magnetization
Broyden mixing:
rms(total) = 0.64500E-01 rms(broyden)= 0.64354E-01
rms(prec ) = 0.10676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.1717 1.0378 1.0378 1.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2883.81278814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.91142429
PAW double counting = 5206.36754268 -5144.60634939
entropy T*S EENTRO = 0.02415949
eigenvalues EBANDS = -565.26658819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77202927 eV
energy without entropy = -86.79618876 energy(sigma->0) = -86.78008243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8370680E-02 (-0.4672841E-02)
number of electron 50.0000039 magnetization
augmentation part 1.9724767 magnetization
Broyden mixing:
rms(total) = 0.54790E-01 rms(broyden)= 0.54505E-01
rms(prec ) = 0.89414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.3221 1.4442 1.0054 1.0054 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2889.59620557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15725456
PAW double counting = 5222.99244267 -5161.23986209
entropy T*S EENTRO = 0.02610153
eigenvalues EBANDS = -559.71395967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76365859 eV
energy without entropy = -86.78976012 energy(sigma->0) = -86.77235910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.5778062E-02 (-0.1268382E-02)
number of electron 50.0000040 magnetization
augmentation part 1.9646834 magnetization
Broyden mixing:
rms(total) = 0.28737E-01 rms(broyden)= 0.28703E-01
rms(prec ) = 0.55352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.3155 2.3155 1.0431 1.0431 0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2892.16344310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25622606
PAW double counting = 5230.91491189 -5169.16429163
entropy T*S EENTRO = 0.02442577
eigenvalues EBANDS = -557.23627951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.75788053 eV
energy without entropy = -86.78230630 energy(sigma->0) = -86.76602245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.3203462E-02 (-0.1546184E-02)
number of electron 50.0000041 magnetization
augmentation part 1.9687068 magnetization
Broyden mixing:
rms(total) = 0.20175E-01 rms(broyden)= 0.20060E-01
rms(prec ) = 0.35775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.4940 2.4940 1.0836 1.0836 0.9359 0.7343 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2895.36817577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30200876
PAW double counting = 5181.37302123 -5119.59536704
entropy T*S EENTRO = 0.02388012
eigenvalues EBANDS = -554.10702126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76108399 eV
energy without entropy = -86.78496411 energy(sigma->0) = -86.76904403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.2364418E-02 (-0.2368419E-03)
number of electron 50.0000040 magnetization
augmentation part 1.9689916 magnetization
Broyden mixing:
rms(total) = 0.12654E-01 rms(broyden)= 0.12647E-01
rms(prec ) = 0.22957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.7467 2.3748 1.4583 1.1499 1.0269 1.0269 0.7731 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2897.11163920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34128787
PAW double counting = 5176.72360299 -5114.94263209
entropy T*S EENTRO = 0.02407417
eigenvalues EBANDS = -552.40871212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76344841 eV
energy without entropy = -86.78752257 energy(sigma->0) = -86.77147313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.3916716E-02 (-0.4056053E-03)
number of electron 50.0000040 magnetization
augmentation part 1.9662169 magnetization
Broyden mixing:
rms(total) = 0.86812E-02 rms(broyden)= 0.86688E-02
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
3.4177 2.6608 1.8009 1.0174 1.0174 0.8741 0.8741 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2899.03018578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38611840
PAW double counting = 5187.28148645 -5125.49977809
entropy T*S EENTRO = 0.02413928
eigenvalues EBANDS = -550.53971535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76736512 eV
energy without entropy = -86.79150441 energy(sigma->0) = -86.77541155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1846800E-02 (-0.6233144E-04)
number of electron 50.0000040 magnetization
augmentation part 1.9665670 magnetization
Broyden mixing:
rms(total) = 0.46946E-02 rms(broyden)= 0.46920E-02
rms(prec ) = 0.83132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
4.2777 2.5440 2.1707 1.0034 1.0034 1.1002 1.1002 0.9210 0.7937 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2899.53031187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37643013
PAW double counting = 5179.41549794 -5117.62946101
entropy T*S EENTRO = 0.02409025
eigenvalues EBANDS = -550.03602735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.76921192 eV
energy without entropy = -86.79330218 energy(sigma->0) = -86.77724201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2151711E-02 (-0.7119950E-04)
number of electron 50.0000040 magnetization
augmentation part 1.9672928 magnetization
Broyden mixing:
rms(total) = 0.30238E-02 rms(broyden)= 0.30193E-02
rms(prec ) = 0.51180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
5.5135 2.6805 2.2651 1.5647 0.9703 0.9703 1.0080 1.0080 0.9436 0.7964
0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.00573628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38410831
PAW double counting = 5182.83401488 -5121.04887103
entropy T*S EENTRO = 0.02410059
eigenvalues EBANDS = -549.56955008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77136363 eV
energy without entropy = -86.79546422 energy(sigma->0) = -86.77939716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1321394E-02 (-0.1117036E-04)
number of electron 50.0000040 magnetization
augmentation part 1.9671413 magnetization
Broyden mixing:
rms(total) = 0.20278E-02 rms(broyden)= 0.20266E-02
rms(prec ) = 0.31858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
5.8787 2.4914 2.4914 1.7662 1.0454 1.0454 1.0313 1.0313 0.9236 0.9236
0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.07160711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37930214
PAW double counting = 5182.70241448 -5120.91845264
entropy T*S EENTRO = 0.02410416
eigenvalues EBANDS = -549.49901604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77268503 eV
energy without entropy = -86.79678919 energy(sigma->0) = -86.78071975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7278855E-03 (-0.1382113E-04)
number of electron 50.0000040 magnetization
augmentation part 1.9670711 magnetization
Broyden mixing:
rms(total) = 0.14144E-02 rms(broyden)= 0.14111E-02
rms(prec ) = 0.22145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
6.6705 2.9534 2.4661 1.7978 1.1738 1.1738 0.7985 0.7985 0.9581 1.0127
1.0127 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.12706744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37890429
PAW double counting = 5183.05972153 -5121.27564233
entropy T*S EENTRO = 0.02408370
eigenvalues EBANDS = -549.44398263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77341291 eV
energy without entropy = -86.79749661 energy(sigma->0) = -86.78144081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4313331E-03 (-0.4425807E-05)
number of electron 50.0000040 magnetization
augmentation part 1.9670178 magnetization
Broyden mixing:
rms(total) = 0.10840E-02 rms(broyden)= 0.10836E-02
rms(prec ) = 0.15062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
7.0310 3.1267 2.4953 2.1678 1.0164 1.0164 1.2149 0.9723 0.9723 1.0704
1.0704 0.7995 0.7995 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.11196912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37748947
PAW double counting = 5184.02312366 -5122.23923860
entropy T*S EENTRO = 0.02409622
eigenvalues EBANDS = -549.45791586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77384425 eV
energy without entropy = -86.79794046 energy(sigma->0) = -86.78187632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1427159E-03 (-0.1453296E-05)
number of electron 50.0000040 magnetization
augmentation part 1.9670433 magnetization
Broyden mixing:
rms(total) = 0.63092E-03 rms(broyden)= 0.63076E-03
rms(prec ) = 0.89902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
7.2764 3.7815 2.5752 2.0898 1.8076 1.0301 1.0301 1.1291 1.1291 1.0491
1.0491 0.9290 0.9290 0.7972 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.10702143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37667380
PAW double counting = 5183.47013920 -5121.68601312
entropy T*S EENTRO = 0.02409516
eigenvalues EBANDS = -549.46243054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77398696 eV
energy without entropy = -86.79808212 energy(sigma->0) = -86.78201868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1199019E-03 (-0.2465447E-05)
number of electron 50.0000040 magnetization
augmentation part 1.9671083 magnetization
Broyden mixing:
rms(total) = 0.39094E-03 rms(broyden)= 0.39017E-03
rms(prec ) = 0.52924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7915
7.3673 4.0201 2.4104 2.4104 1.8650 1.0327 1.0327 1.1107 1.1107 1.0252
1.0252 0.7967 0.7967 0.9535 0.8838 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.08691386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37588946
PAW double counting = 5183.15525383 -5121.37091796
entropy T*S EENTRO = 0.02409651
eigenvalues EBANDS = -549.48208481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77410687 eV
energy without entropy = -86.79820337 energy(sigma->0) = -86.78213903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2257593E-04 (-0.2475187E-06)
number of electron 50.0000040 magnetization
augmentation part 1.9671083 magnetization
Broyden mixing:
rms(total) = 0.30074E-03 rms(broyden)= 0.30070E-03
rms(prec ) = 0.40443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
7.4828 4.4339 2.7202 2.5240 1.9333 1.1116 1.1116 1.1286 1.1286 1.0448
1.0448 1.1114 1.1114 0.7977 0.7977 0.9608 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.08443721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37583818
PAW double counting = 5183.12699183 -5121.34265855
entropy T*S EENTRO = 0.02409607
eigenvalues EBANDS = -549.48452974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77412944 eV
energy without entropy = -86.79822551 energy(sigma->0) = -86.78216147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2444736E-04 (-0.5330465E-06)
number of electron 50.0000040 magnetization
augmentation part 1.9670609 magnetization
Broyden mixing:
rms(total) = 0.17972E-03 rms(broyden)= 0.17943E-03
rms(prec ) = 0.23678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
7.8144 4.8498 2.8373 2.5645 1.9824 1.6638 1.0774 1.0774 1.0300 1.0300
0.7979 0.7979 0.9977 0.9977 0.9088 0.9088 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.08912337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37616567
PAW double counting = 5183.23890382 -5121.45463903
entropy T*S EENTRO = 0.02409625
eigenvalues EBANDS = -549.48012721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77415389 eV
energy without entropy = -86.79825014 energy(sigma->0) = -86.78218597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3266679E-05 (-0.1503005E-06)
number of electron 50.0000040 magnetization
augmentation part 1.9670609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.97541878
-Hartree energ DENC = -2900.08617909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37601727
PAW double counting = 5183.12851123 -5121.34423449
entropy T*S EENTRO = 0.02409625
eigenvalues EBANDS = -549.48293830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77415716 eV
energy without entropy = -86.79825340 energy(sigma->0) = -86.78218924
--------------------------------------------------------------------------------------------------------
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 -79.8870 2 -80.2330 3 -79.3671 4 -78.5505 5 -93.0607
6 -93.4025 7 -92.9027 8 -94.2663 9 -39.7104 10 -39.7681
11 -39.9583 12 -39.9300 13 -39.5225 14 -39.5133 15 -38.9717
16 -40.1075 17 -40.3018 18 -39.8293
E-fermi : -5.1385 XC(G=0): -2.6677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3901 2.00000
2 -23.8912 2.00000
3 -23.2882 2.00000
4 -21.4364 2.00000
5 -14.2356 2.00000
6 -13.1733 2.00000
7 -12.3644 2.00000
8 -10.6405 2.00000
9 -10.2806 2.00000
10 -9.6039 2.00000
11 -9.4454 2.00000
12 -9.0746 2.00000
13 -8.8998 2.00000
14 -8.5045 2.00000
15 -8.3429 2.00000
16 -8.0932 2.00000
17 -7.8221 2.00000
18 -7.3492 2.00000
19 -7.1246 2.00000
20 -6.9547 2.00000
21 -6.7432 2.00000
22 -6.3378 2.00000
23 -6.1293 2.00000
24 -5.3198 2.02514
25 -5.2801 1.92532
26 -1.9708 -0.00000
27 -0.3227 -0.00000
28 0.0884 -0.00000
29 0.4441 0.00000
30 0.5681 0.00000
31 0.6353 0.00000
32 1.1819 0.00000
33 1.3028 0.00000
34 1.4369 0.00000
35 1.6101 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3905 2.00000
2 -23.8918 2.00000
3 -23.2887 2.00000
4 -21.4368 2.00000
5 -14.2359 2.00000
6 -13.1734 2.00000
7 -12.3649 2.00000
8 -10.6401 2.00000
9 -10.2797 2.00000
10 -9.6058 2.00000
11 -9.4469 2.00000
12 -9.0743 2.00000
13 -8.9003 2.00000
14 -8.5055 2.00000
15 -8.3420 2.00000
16 -8.0943 2.00000
17 -7.8232 2.00000
18 -7.3503 2.00000
19 -7.1251 2.00000
20 -6.9559 2.00000
21 -6.7454 2.00000
22 -6.3334 2.00000
23 -6.1339 2.00000
24 -5.3222 2.02898
25 -5.2812 1.92912
26 -1.9685 -0.00000
27 -0.3181 -0.00000
28 0.1910 0.00000
29 0.4889 0.00000
30 0.6104 0.00000
31 0.6709 0.00000
32 0.8797 0.00000
33 1.2048 0.00000
34 1.4483 0.00000
35 1.5944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3906 2.00000
2 -23.8917 2.00000
3 -23.2887 2.00000
4 -21.4369 2.00000
5 -14.2353 2.00000
6 -13.1737 2.00000
7 -12.3659 2.00000
8 -10.6351 2.00000
9 -10.2879 2.00000
10 -9.5975 2.00000
11 -9.4456 2.00000
12 -9.0829 2.00000
13 -8.8814 2.00000
14 -8.5064 2.00000
15 -8.3714 2.00000
16 -8.1044 2.00000
17 -7.8267 2.00000
18 -7.3482 2.00000
19 -7.1011 2.00000
20 -6.9314 2.00000
21 -6.7529 2.00000
22 -6.3393 2.00000
23 -6.1107 2.00000
24 -5.3349 2.04635
25 -5.3047 1.99508
26 -1.9575 -0.00000
27 -0.3544 -0.00000
28 0.1325 -0.00000
29 0.4666 0.00000
30 0.4903 0.00000
31 0.9910 0.00000
32 1.0411 0.00000
33 1.1802 0.00000
34 1.3293 0.00000
35 1.4549 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3906 2.00000
2 -23.8917 2.00000
3 -23.2887 2.00000
4 -21.4369 2.00000
5 -14.2359 2.00000
6 -13.1734 2.00000
7 -12.3647 2.00000
8 -10.6406 2.00000
9 -10.2809 2.00000
10 -9.6045 2.00000
11 -9.4460 2.00000
12 -9.0741 2.00000
13 -8.9010 2.00000
14 -8.5038 2.00000
15 -8.3435 2.00000
16 -8.0953 2.00000
17 -7.8227 2.00000
18 -7.3517 2.00000
19 -7.1252 2.00000
20 -6.9535 2.00000
21 -6.7438 2.00000
22 -6.3381 2.00000
23 -6.1303 2.00000
24 -5.3221 2.02882
25 -5.2810 1.92835
26 -1.9709 -0.00000
27 -0.3247 -0.00000
28 0.1926 0.00000
29 0.4125 0.00000
30 0.6237 0.00000
31 0.7234 0.00000
32 0.9077 0.00000
33 1.3026 0.00000
34 1.4666 0.00000
35 1.4873 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3905 2.00000
2 -23.8917 2.00000
3 -23.2886 2.00000
4 -21.4368 2.00000
5 -14.2354 2.00000
6 -13.1737 2.00000
7 -12.3661 2.00000
8 -10.6344 2.00000
9 -10.2866 2.00000
10 -9.5990 2.00000
11 -9.4466 2.00000
12 -9.0820 2.00000
13 -8.8816 2.00000
14 -8.5067 2.00000
15 -8.3701 2.00000
16 -8.1046 2.00000
17 -7.8272 2.00000
18 -7.3484 2.00000
19 -7.1011 2.00000
20 -6.9318 2.00000
21 -6.7542 2.00000
22 -6.3341 2.00000
23 -6.1148 2.00000
24 -5.3357 2.04721
25 -5.3054 1.99676
26 -1.9552 -0.00000
27 -0.3445 -0.00000
28 0.2404 0.00000
29 0.4506 0.00000
30 0.6719 0.00000
31 0.8794 0.00000
32 0.9185 0.00000
33 1.1155 0.00000
34 1.3195 0.00000
35 1.4033 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3905 2.00000
2 -23.8917 2.00000
3 -23.2887 2.00000
4 -21.4369 2.00000
5 -14.2353 2.00000
6 -13.1736 2.00000
7 -12.3661 2.00000
8 -10.6350 2.00000
9 -10.2879 2.00000
10 -9.5975 2.00000
11 -9.4457 2.00000
12 -9.0820 2.00000
13 -8.8822 2.00000
14 -8.5051 2.00000
15 -8.3715 2.00000
16 -8.1060 2.00000
17 -7.8264 2.00000
18 -7.3498 2.00000
19 -7.1009 2.00000
20 -6.9296 2.00000
21 -6.7525 2.00000
22 -6.3388 2.00000
23 -6.1109 2.00000
24 -5.3355 2.04701
25 -5.3054 1.99683
26 -1.9579 -0.00000
27 -0.3588 -0.00000
28 0.2220 0.00000
29 0.4711 0.00000
30 0.5969 0.00000
31 0.9516 0.00000
32 0.9708 0.00000
33 1.1484 0.00000
34 1.3012 0.00000
35 1.3432 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3905 2.00000
2 -23.8917 2.00000
3 -23.2887 2.00000
4 -21.4368 2.00000
5 -14.2359 2.00000
6 -13.1734 2.00000
7 -12.3650 2.00000
8 -10.6398 2.00000
9 -10.2796 2.00000
10 -9.6059 2.00000
11 -9.4471 2.00000
12 -9.0734 2.00000
13 -8.9010 2.00000
14 -8.5042 2.00000
15 -8.3421 2.00000
16 -8.0956 2.00000
17 -7.8233 2.00000
18 -7.3522 2.00000
19 -7.1249 2.00000
20 -6.9540 2.00000
21 -6.7451 2.00000
22 -6.3329 2.00000
23 -6.1338 2.00000
24 -5.3236 2.03117
25 -5.2812 1.92910
26 -1.9693 -0.00000
27 -0.3229 -0.00000
28 0.2337 0.00000
29 0.5141 0.00000
30 0.6156 0.00000
31 0.7951 0.00000
32 1.0890 0.00000
33 1.1948 0.00000
34 1.2423 0.00000
35 1.3784 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3901 2.00000
2 -23.8913 2.00000
3 -23.2883 2.00000
4 -21.4365 2.00000
5 -14.2352 2.00000
6 -13.1734 2.00000
7 -12.3660 2.00000
8 -10.6341 2.00000
9 -10.2863 2.00000
10 -9.5988 2.00000
11 -9.4463 2.00000
12 -9.0808 2.00000
13 -8.8820 2.00000
14 -8.5050 2.00000
15 -8.3698 2.00000
16 -8.1060 2.00000
17 -7.8267 2.00000
18 -7.3497 2.00000
19 -7.1002 2.00000
20 -6.9297 2.00000
21 -6.7533 2.00000
22 -6.3329 2.00000
23 -6.1141 2.00000
24 -5.3357 2.04729
25 -5.3057 1.99748
26 -1.9561 -0.00000
27 -0.3478 -0.00000
28 0.2925 0.00000
29 0.4934 0.00000
30 0.6372 0.00000
31 0.9334 0.00000
32 1.0868 0.00000
33 1.1568 0.00000
34 1.2684 0.00000
35 1.4307 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
13.711 -16.802 -0.040 -0.019 -0.003 0.050 0.024 0.003
-16.802 20.620 0.050 0.024 0.003 -0.063 -0.031 -0.004
-0.040 0.050 -10.283 0.014 -0.040 12.707 -0.019 0.053
-0.019 0.024 0.014 -10.288 0.063 -0.019 12.714 -0.085
-0.003 0.003 -0.040 0.063 -10.390 0.053 -0.085 12.850
0.050 -0.063 12.707 -0.019 0.053 -15.623 0.025 -0.071
0.024 -0.031 -0.019 12.714 -0.085 0.025 -15.632 0.114
0.003 -0.004 0.053 -0.085 12.850 -0.071 0.114 -15.815
total augmentation occupancy for first ion, spin component: 1
3.041 0.589 0.143 0.065 0.011 0.058 0.027 0.004
0.589 0.144 0.127 0.061 0.007 0.026 0.012 0.002
0.143 0.127 2.276 -0.026 0.080 0.279 -0.019 0.053
0.065 0.061 -0.026 2.310 -0.130 -0.018 0.292 -0.086
0.011 0.007 0.080 -0.130 2.494 0.053 -0.087 0.425
0.058 0.026 0.279 -0.018 0.053 0.038 -0.005 0.015
0.027 0.012 -0.019 0.292 -0.087 -0.005 0.043 -0.024
0.004 0.002 0.053 -0.086 0.425 0.015 -0.024 0.080
------------------------ 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 -20.40690 1149.40406 -207.02382 -91.56917 -42.05790 -663.78125
Hartree 718.07861 1590.34634 591.66002 -59.21318 -40.32760 -454.11114
E(xc) -201.87710 -201.04593 -201.91194 -0.22341 -0.21140 -0.69660
Local -1275.56567 -3296.11488 -974.81780 145.21935 83.86436 1099.52749
n-local 16.05719 16.97044 19.86497 0.97820 2.04787 1.28675
augment 7.13384 6.20443 6.94436 0.33263 -0.28837 0.83612
Kinetic 741.40226 720.54545 743.64520 5.07527 -1.35865 23.54847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6447212 -6.1570351 -14.1059658 0.5996829 1.6683193 6.6098387
in kB -12.2481989 -9.8646620 -22.6002586 0.9607983 2.6729434 10.5901337
external PRESSURE = -14.9043732 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.180E+03 0.616E+02 0.271E+02 -.196E+03 -.694E+02 0.798E+00 0.158E+02 0.780E+01 -.469E-05 -.263E-04 0.333E-03
-.942E+02 -.438E+02 0.155E+03 0.981E+02 0.421E+02 -.175E+03 -.443E+01 0.200E+01 0.207E+02 -.111E-04 0.258E-03 0.364E-04
0.460E+02 0.501E+02 -.164E+03 -.368E+02 -.532E+02 0.178E+03 -.934E+01 0.326E+01 -.145E+02 0.165E-03 -.215E-03 0.564E-03
0.640E+02 -.140E+03 0.150E+02 -.658E+02 0.157E+03 -.269E+02 0.294E+01 -.185E+02 0.118E+02 0.342E-03 0.551E-03 0.198E-03
0.117E+03 0.138E+03 -.924E+01 -.120E+03 -.139E+03 0.105E+02 0.302E+01 0.223E+01 -.745E+00 -.478E-03 0.504E-03 0.102E-02
-.168E+03 0.659E+02 0.313E+02 0.171E+03 -.684E+02 -.303E+02 -.272E+01 0.311E+01 -.118E+01 0.458E-03 0.440E-03 -.846E-04
0.973E+02 -.733E+02 -.129E+03 -.983E+02 0.733E+02 0.131E+03 0.200E+01 0.315E+00 -.376E+01 0.242E-03 -.868E-03 0.842E-04
-.833E+01 -.134E+03 0.433E+02 0.213E+02 0.137E+03 -.437E+02 -.138E+02 -.262E+01 0.600E+00 0.117E-03 -.112E-03 -.381E-05
0.950E+01 0.414E+02 -.305E+02 -.948E+01 -.444E+02 0.327E+02 -.166E-01 0.253E+01 -.215E+01 -.414E-04 -.323E-04 0.770E-04
0.454E+02 0.145E+02 0.268E+02 -.482E+02 -.145E+02 -.290E+02 0.257E+01 -.721E-01 0.200E+01 -.519E-04 -.197E-04 0.650E-04
-.313E+02 0.266E+02 0.365E+02 0.327E+02 -.281E+02 -.391E+02 -.136E+01 0.159E+01 0.252E+01 0.421E-04 -.350E-04 -.308E-04
-.441E+02 0.434E+01 -.298E+02 0.461E+02 -.396E+01 0.323E+02 -.201E+01 -.367E+00 -.247E+01 0.573E-04 0.186E-04 0.756E-04
0.490E+02 -.649E+01 -.137E+02 -.518E+02 0.663E+01 0.137E+02 0.305E+01 0.133E+00 -.246E-01 -.460E-04 -.534E-04 0.559E-04
-.778E+01 -.174E+02 -.473E+02 0.896E+01 0.183E+02 0.499E+02 -.137E+01 -.752E+00 -.269E+01 0.185E-04 -.135E-04 0.218E-04
0.874E+01 -.191E+02 0.256E+02 -.925E+01 0.192E+02 -.234E+02 -.117E+00 -.226E+00 0.138E+01 0.296E-04 0.575E-04 0.165E-04
-.114E+02 -.276E+02 0.363E+02 0.109E+02 0.282E+02 -.373E+02 -.618E+00 -.131E+01 0.217E+01 -.466E-05 0.330E-04 -.124E-04
-.346E+02 -.309E+02 -.211E+02 0.369E+02 0.327E+02 0.240E+02 -.185E+01 -.164E+01 -.239E+01 0.184E-04 0.293E-04 0.319E-04
0.141E+02 -.336E+02 -.391E+01 -.136E+02 0.333E+02 0.137E+01 0.328E+00 0.162E+00 -.140E+01 0.273E-04 0.902E-04 0.200E-04
-----------------------------------------------------------------------------------------------
0.229E+02 -.565E+01 -.176E+02 -.391E-13 -.426E-13 -.888E-14 -.229E+02 0.565E+01 0.176E+02 0.879E-03 0.605E-03 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70222 2.27439 4.85550 -0.264286 -0.424264 -0.040877
5.62250 4.59505 3.83818 -0.561847 0.244894 0.567444
3.31153 3.60450 6.70502 -0.160716 0.228034 -0.017647
3.36145 6.19142 5.66018 1.085846 -1.226506 -0.223494
3.32029 2.27014 5.73865 0.053223 0.696177 0.544463
6.03535 3.06638 4.40838 0.127263 0.623908 -0.259866
2.80839 5.17451 6.96278 1.025166 0.286691 -1.918618
5.10580 6.10430 4.26376 -0.823415 0.542298 0.230011
3.32745 1.13502 6.66567 0.006960 -0.426555 0.038916
2.16202 2.29608 4.82765 -0.168521 -0.081091 -0.206970
6.65489 2.35351 3.27046 0.046291 -0.001694 -0.054937
6.96573 3.24081 5.55161 0.047269 0.007491 0.060126
1.30335 5.13297 6.99107 0.254073 0.274362 0.037404
3.44363 5.55363 8.26425 -0.187264 0.127839 -0.117378
3.44559 8.11010 3.94412 -0.624214 -0.113335 3.611198
5.39747 6.90798 2.91140 -1.063782 -0.758705 1.111357
5.91092 6.76978 5.26730 0.406349 0.082212 0.571364
3.22228 7.94461 5.18461 0.801607 -0.081757 -3.932496
-----------------------------------------------------------------------------------
total drift: 0.006481 0.005263 -0.002691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.7741571551 eV
energy without entropy= -86.7982534039 energy(sigma->0) = -86.78218924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.990 0.005 4.230
2 1.241 2.941 0.005 4.187
3 1.236 2.964 0.005 4.204
4 1.266 2.782 0.003 4.051
5 0.675 0.964 0.308 1.947
6 0.675 0.957 0.302 1.934
7 0.672 0.903 0.256 1.832
8 0.684 0.815 0.188 1.688
9 0.155 0.001 0.000 0.155
10 0.154 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.114 0.000 0.000 0.114
16 0.136 0.000 0.000 0.136
17 0.154 0.001 0.000 0.155
18 0.096 0.000 0.000 0.097
--------------------------------------------------
tot 9.10 15.32 1.07 25.49
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 165.556
User time (sec): 164.748
System time (sec): 0.808
Elapsed time (sec): 165.779
Maximum memory used (kb): 889588.
Average memory used (kb): N/A
Minor page faults: 124240
Major page faults: 0
Voluntary context switches: 2482