iterations/neb0_image05_iter21_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 21:26:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 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 0.469 0.226 0.483- 6 1.65 5 1.65
2 0.549 0.469 0.390- 6 1.69 8 1.70
3 0.332 0.372 0.666- 7 1.65 5 1.67
4 0.334 0.636 0.570- 18 1.07 7 1.70
5 0.332 0.233 0.574- 9 1.50 10 1.50 1 1.65 3 1.67
6 0.600 0.316 0.438- 12 1.51 11 1.51 1 1.65 2 1.69
7 0.283 0.527 0.690- 14 1.53 13 1.53 3 1.65 4 1.70
8 0.509 0.633 0.416- 16 1.46 17 1.49 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.50
11 0.667 0.239 0.327- 6 1.51
12 0.695 0.328 0.555- 6 1.51
13 0.131 0.514 0.706- 7 1.53
14 0.341 0.555 0.828- 7 1.53
15 0.358 0.783 0.408-
16 0.547 0.687 0.285- 8 1.46
17 0.590 0.679 0.532- 8 1.49
18 0.328 0.731 0.520- 4 1.07
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)
0.469475170 0.226052910 0.482807150
0.548588030 0.469321080 0.389926450
0.331644500 0.371762240 0.666469010
0.334446950 0.636164470 0.569986650
0.331773660 0.232701060 0.573665290
0.600246320 0.316356290 0.438288380
0.282738460 0.527472850 0.689929280
0.508845830 0.632973080 0.415511020
0.330726760 0.112164310 0.663251440
0.214802330 0.233053340 0.479106180
0.666523780 0.238992880 0.326971720
0.695157850 0.328045340 0.554940550
0.130829950 0.513645450 0.706026200
0.341413470 0.554547690 0.828440580
0.357892290 0.782626800 0.408190260
0.547180010 0.687056460 0.285460250
0.589611760 0.678557840 0.531982740
0.328189040 0.731023880 0.520104850
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)
0.46947517 0.22605291 0.48280715
0.54858803 0.46932108 0.38992645
0.33164450 0.37176224 0.66646901
0.33444695 0.63616447 0.56998665
0.33177366 0.23270106 0.57366529
0.60024632 0.31635629 0.43828838
0.28273846 0.52747285 0.68992928
0.50884583 0.63297308 0.41551102
0.33072676 0.11216431 0.66325144
0.21480233 0.23305334 0.47910618
0.66652378 0.23899288 0.32697172
0.69515785 0.32804534 0.55494055
0.13082995 0.51364545 0.70602620
0.34141347 0.55454769 0.82844058
0.35789229 0.78262680 0.40819026
0.54718001 0.68705646 0.28546025
0.58961176 0.67855784 0.53198274
0.32818904 0.73102388 0.52010485
position of ions in cartesian coordinates (Angst):
4.69475170 2.26052910 4.82807150
5.48588030 4.69321080 3.89926450
3.31644500 3.71762240 6.66469010
3.34446950 6.36164470 5.69986650
3.31773660 2.32701060 5.73665290
6.00246320 3.16356290 4.38288380
2.82738460 5.27472850 6.89929280
5.08845830 6.32973080 4.15511020
3.30726760 1.12164310 6.63251440
2.14802330 2.33053340 4.79106180
6.66523780 2.38992880 3.26971720
6.95157850 3.28045340 5.54940550
1.30829950 5.13645450 7.06026200
3.41413470 5.54547690 8.28440580
3.57892290 7.82626800 4.08190260
5.47180010 6.87056460 2.85460250
5.89611760 6.78557840 5.31982740
3.28189040 7.31023880 5.20104850
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1351
Maximum index for augmentation-charges 4063 (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) : 0.3606750E+03 (-0.1424426E+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 = 953.45588408
-Hartree energ DENC = -2762.11195358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51349440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00438649
eigenvalues EBANDS = -262.90285517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.67500123 eV
energy without entropy = 360.67938772 energy(sigma->0) = 360.67646339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3558388E+03 (-0.3438010E+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 = 953.45588408
-Hartree energ DENC = -2762.11195358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51349440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00993517
eigenvalues EBANDS = -618.75592955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.83624850 eV
energy without entropy = 4.82631333 energy(sigma->0) = 4.83293677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9707845E+02 (-0.9656462E+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 = 953.45588408
-Hartree energ DENC = -2762.11195358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51349440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01217763
eigenvalues EBANDS = -715.83662548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.24220497 eV
energy without entropy = -92.25438260 energy(sigma->0) = -92.24626418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4669117E+01 (-0.4651888E+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 = 953.45588408
-Hartree energ DENC = -2762.11195358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51349440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159981
eigenvalues EBANDS = -720.50516435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.91132165 eV
energy without entropy = -96.92292147 energy(sigma->0) = -96.91518826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1006819E+00 (-0.1006317E+00)
number of electron 50.0000068 magnetization
augmentation part 2.6546831 magnetization
Broyden mixing:
rms(total) = 0.21093E+01 rms(broyden)= 0.21083E+01
rms(prec ) = 0.26223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2762.11195358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51349440
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159915
eigenvalues EBANDS = -720.60584557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.01200354 eV
energy without entropy = -97.02360269 energy(sigma->0) = -97.01586993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8135275E+01 (-0.3062887E+01)
number of electron 50.0000058 magnetization
augmentation part 2.0556187 magnetization
Broyden mixing:
rms(total) = 0.10865E+01 rms(broyden)= 0.10860E+01
rms(prec ) = 0.12137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2859.61076859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.95848255
PAW double counting = 2936.44661044 -2874.68671362
entropy T*S EENTRO = 0.01162933
eigenvalues EBANDS = -620.08700399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87672861 eV
energy without entropy = -88.88835794 energy(sigma->0) = -88.88060505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6930353E+00 (-0.1550164E+00)
number of electron 50.0000057 magnetization
augmentation part 1.9873807 magnetization
Broyden mixing:
rms(total) = 0.46870E+00 rms(broyden)= 0.46865E+00
rms(prec ) = 0.57250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
1.0895 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2877.76760831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54457968
PAW double counting = 4227.36803416 -4165.61261116
entropy T*S EENTRO = 0.01163272
eigenvalues EBANDS = -602.81875567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18369331 eV
energy without entropy = -88.19532602 energy(sigma->0) = -88.18757088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3401564E+00 (-0.6535287E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0108017 magnetization
Broyden mixing:
rms(total) = 0.16768E+00 rms(broyden)= 0.16766E+00
rms(prec ) = 0.22617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
2.1152 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2891.81709578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72376219
PAW double counting = 4846.64151561 -4784.86501376
entropy T*S EENTRO = 0.01163030
eigenvalues EBANDS = -589.62937075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.84353692 eV
energy without entropy = -87.85516723 energy(sigma->0) = -87.84741369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7744380E-01 (-0.1389305E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0039936 magnetization
Broyden mixing:
rms(total) = 0.48123E-01 rms(broyden)= 0.48096E-01
rms(prec ) = 0.86747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.2869 1.0166 1.0166 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2907.24953162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67703889
PAW double counting = 5061.87229989 -5000.15953460
entropy T*S EENTRO = 0.01163500
eigenvalues EBANDS = -575.00903596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.76609312 eV
energy without entropy = -87.77772813 energy(sigma->0) = -87.76997146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7836948E-02 (-0.1973479E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0007764 magnetization
Broyden mixing:
rms(total) = 0.29483E-01 rms(broyden)= 0.29477E-01
rms(prec ) = 0.58417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.2048 2.2048 0.9680 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2912.52207684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90992342
PAW double counting = 5083.03632847 -5021.32668540
entropy T*S EENTRO = 0.01163780
eigenvalues EBANDS = -569.95841889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.75825618 eV
energy without entropy = -87.76989397 energy(sigma->0) = -87.76213544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2217551E-02 (-0.1724597E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0053137 magnetization
Broyden mixing:
rms(total) = 0.18600E-01 rms(broyden)= 0.18586E-01
rms(prec ) = 0.37152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.4406 2.0744 1.0190 1.0190 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2916.29469720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98922671
PAW double counting = 5040.16119959 -4978.43045080
entropy T*S EENTRO = 0.01163964
eigenvalues EBANDS = -566.28842694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.76047373 eV
energy without entropy = -87.77211336 energy(sigma->0) = -87.76435361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1342064E-02 (-0.3283143E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0018404 magnetization
Broyden mixing:
rms(total) = 0.10923E-01 rms(broyden)= 0.10920E-01
rms(prec ) = 0.25928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
2.5633 2.5633 0.9420 1.1105 1.1105 1.1388 1.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2918.19738336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05680497
PAW double counting = 5049.31392082 -4987.58536283
entropy T*S EENTRO = 0.01163953
eigenvalues EBANDS = -564.45247019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.76181579 eV
energy without entropy = -87.77345532 energy(sigma->0) = -87.76569563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4339353E-02 (-0.4436767E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0044944 magnetization
Broyden mixing:
rms(total) = 0.10727E-01 rms(broyden)= 0.10720E-01
rms(prec ) = 0.17671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
3.1373 2.5658 1.8174 0.9189 1.0576 1.0576 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2920.02544716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06703913
PAW double counting = 5031.40089208 -4969.65526619
entropy T*S EENTRO = 0.01163880
eigenvalues EBANDS = -562.65604708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.76615514 eV
energy without entropy = -87.77779394 energy(sigma->0) = -87.77003474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2466906E-02 (-0.1169662E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0018990 magnetization
Broyden mixing:
rms(total) = 0.53695E-02 rms(broyden)= 0.53670E-02
rms(prec ) = 0.95969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
3.8894 2.6976 1.9108 1.1072 1.1072 1.0532 0.9696 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.33721701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09808175
PAW double counting = 5037.42682910 -4975.68409081
entropy T*S EENTRO = 0.01163954
eigenvalues EBANDS = -561.37489989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.76862205 eV
energy without entropy = -87.78026159 energy(sigma->0) = -87.77250189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2273353E-02 (-0.1316338E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0022288 magnetization
Broyden mixing:
rms(total) = 0.58757E-02 rms(broyden)= 0.58713E-02
rms(prec ) = 0.83498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.8642 2.6901 2.1888 1.4446 1.0291 1.0291 0.8873 0.9986 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.78215168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09449479
PAW double counting = 5034.33690192 -4972.59255202
entropy T*S EENTRO = 0.01163996
eigenvalues EBANDS = -560.93026364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77089540 eV
energy without entropy = -87.78253536 energy(sigma->0) = -87.77477539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.1321753E-02 (-0.4028013E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0024879 magnetization
Broyden mixing:
rms(total) = 0.30509E-02 rms(broyden)= 0.30498E-02
rms(prec ) = 0.44054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
5.3743 2.5712 2.4171 1.0206 1.0206 1.3530 0.9526 0.9526 1.0341 1.0341
0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.98375153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09551083
PAW double counting = 5035.03928381 -4973.29469894
entropy T*S EENTRO = 0.01163973
eigenvalues EBANDS = -560.73123633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77221716 eV
energy without entropy = -87.78385688 energy(sigma->0) = -87.77609707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4568235E-03 (-0.1815146E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0022699 magnetization
Broyden mixing:
rms(total) = 0.15240E-02 rms(broyden)= 0.15217E-02
rms(prec ) = 0.26312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7775
6.2791 2.7559 2.5036 1.7749 0.9915 0.9915 0.9287 0.9287 1.0454 1.0454
1.0425 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2922.03889475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09640094
PAW double counting = 5036.81122623 -4975.06706745
entropy T*S EENTRO = 0.01163966
eigenvalues EBANDS = -560.67701389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77267398 eV
energy without entropy = -87.78431364 energy(sigma->0) = -87.77655387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.7211403E-03 (-0.9135368E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0026939 magnetization
Broyden mixing:
rms(total) = 0.82263E-03 rms(broyden)= 0.82169E-03
rms(prec ) = 0.14295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
6.9496 3.1211 2.5774 2.0576 1.4075 0.9881 0.9881 0.9962 0.9962 1.0317
1.0317 0.8975 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.97039477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08929828
PAW double counting = 5035.65769964 -4973.91283695
entropy T*S EENTRO = 0.01163963
eigenvalues EBANDS = -560.73983622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77339512 eV
energy without entropy = -87.78503475 energy(sigma->0) = -87.77727500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3309147E-03 (-0.2879461E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0026465 magnetization
Broyden mixing:
rms(total) = 0.58507E-03 rms(broyden)= 0.58494E-03
rms(prec ) = 0.86827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.2849 3.5556 2.5766 2.3594 1.6061 0.9700 0.9700 1.0686 1.0686 1.0202
1.0202 0.8970 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.98058599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08896224
PAW double counting = 5036.19070477 -4974.44601797
entropy T*S EENTRO = 0.01163966
eigenvalues EBANDS = -560.72946401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77372603 eV
energy without entropy = -87.78536569 energy(sigma->0) = -87.77760592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1327995E-03 (-0.1355185E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0025292 magnetization
Broyden mixing:
rms(total) = 0.25635E-03 rms(broyden)= 0.25604E-03
rms(prec ) = 0.39238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.4627 4.1407 2.5159 2.5159 1.9161 1.4197 0.9756 0.9756 1.0695 1.0695
1.0156 1.0156 0.9654 0.9654 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.98033808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08908343
PAW double counting = 5036.64349406 -4974.89889142
entropy T*S EENTRO = 0.01163965
eigenvalues EBANDS = -560.72988175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77385883 eV
energy without entropy = -87.78549848 energy(sigma->0) = -87.77773872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.5230693E-04 (-0.8868299E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0025149 magnetization
Broyden mixing:
rms(total) = 0.35325E-03 rms(broyden)= 0.35314E-03
rms(prec ) = 0.45272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.6669 4.4063 2.5639 2.5639 1.8456 1.5518 0.9686 0.9686 1.0912 1.0912
0.9999 0.9999 0.9000 0.8983 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.97448621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08905385
PAW double counting = 5036.52180498 -4974.77718921
entropy T*S EENTRO = 0.01163964
eigenvalues EBANDS = -560.73576946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77391114 eV
energy without entropy = -87.78555078 energy(sigma->0) = -87.77779102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1074027E-04 (-0.1550159E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0025201 magnetization
Broyden mixing:
rms(total) = 0.23083E-03 rms(broyden)= 0.23081E-03
rms(prec ) = 0.29891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
7.7270 4.6106 2.6411 2.6411 1.7060 1.7060 1.4206 1.4206 0.9868 0.9868
1.0568 1.0568 1.0262 1.0262 0.9380 0.9380 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.97219134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08896900
PAW double counting = 5036.33874262 -4974.59414635
entropy T*S EENTRO = 0.01163965
eigenvalues EBANDS = -560.73797074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77392188 eV
energy without entropy = -87.78556153 energy(sigma->0) = -87.77780176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.9381310E-05 (-0.4125753E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0025201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.45588408
-Hartree energ DENC = -2921.97155974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08891821
PAW double counting = 5036.11984861 -4974.37524704
entropy T*S EENTRO = 0.01163966
eigenvalues EBANDS = -560.73856624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.77393126 eV
energy without entropy = -87.78557093 energy(sigma->0) = -87.77781115
--------------------------------------------------------------------------------------------------------
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 -79.6502 2 -79.7987 3 -79.7267 4 -80.0046 5 -93.2639
6 -93.3548 7 -93.3646 8 -93.8646 9 -39.7261 10 -39.6534
11 -39.7623 12 -39.6657 13 -39.4846 14 -39.3993 15 -38.4204
16 -40.0134 17 -39.9938 18 -42.4333
E-fermi : -4.9731 XC(G=0): -2.6553 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1027 2.00000
2 -23.7884 2.00000
3 -23.5586 2.00000
4 -23.2476 2.00000
5 -14.2014 2.00000
6 -13.4468 2.00000
7 -13.0132 2.00000
8 -11.6072 2.00000
9 -10.4908 2.00000
10 -9.9133 2.00000
11 -9.3545 2.00000
12 -9.1504 2.00000
13 -9.0221 2.00000
14 -8.7712 2.00000
15 -8.3620 2.00000
16 -8.1910 2.00000
17 -7.9801 2.00000
18 -7.4326 2.00000
19 -7.2432 2.00000
20 -7.1064 2.00000
21 -6.9269 2.00000
22 -6.3408 2.00000
23 -6.0943 2.00000
24 -5.8751 2.00000
25 -5.1354 1.98587
26 -1.6707 -0.00000
27 -0.0284 -0.00000
28 0.4042 0.00000
29 0.4932 0.00000
30 0.5527 0.00000
31 0.7900 0.00000
32 1.2002 0.00000
33 1.4122 0.00000
34 1.5922 0.00000
35 1.6414 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1030 2.00000
2 -23.7890 2.00000
3 -23.5591 2.00000
4 -23.2481 2.00000
5 -14.2016 2.00000
6 -13.4472 2.00000
7 -13.0135 2.00000
8 -11.6078 2.00000
9 -10.4895 2.00000
10 -9.9140 2.00000
11 -9.3571 2.00000
12 -9.1505 2.00000
13 -9.0220 2.00000
14 -8.7709 2.00000
15 -8.3624 2.00000
16 -8.1916 2.00000
17 -7.9816 2.00000
18 -7.4336 2.00000
19 -7.2438 2.00000
20 -7.1076 2.00000
21 -6.9282 2.00000
22 -6.3412 2.00000
23 -6.0896 2.00000
24 -5.8831 2.00000
25 -5.1362 1.98791
26 -1.6663 -0.00000
27 0.0671 -0.00000
28 0.4342 0.00000
29 0.5102 0.00000
30 0.6083 0.00000
31 0.8155 0.00000
32 0.8943 0.00000
33 1.3736 0.00000
34 1.4115 0.00000
35 1.6455 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1031 2.00000
2 -23.7889 2.00000
3 -23.5590 2.00000
4 -23.2482 2.00000
5 -14.1999 2.00000
6 -13.4481 2.00000
7 -13.0164 2.00000
8 -11.6064 2.00000
9 -10.4867 2.00000
10 -9.9106 2.00000
11 -9.3551 2.00000
12 -9.1618 2.00000
13 -9.0211 2.00000
14 -8.7742 2.00000
15 -8.3624 2.00000
16 -8.1972 2.00000
17 -7.9781 2.00000
18 -7.4334 2.00000
19 -7.2349 2.00000
20 -7.1046 2.00000
21 -6.9236 2.00000
22 -6.3401 2.00000
23 -6.0953 2.00000
24 -5.8749 2.00000
25 -5.1486 2.01466
26 -1.6593 -0.00000
27 -0.0350 -0.00000
28 0.4081 0.00000
29 0.4620 0.00000
30 0.6637 0.00000
31 1.0042 0.00000
32 1.0794 0.00000
33 1.1697 0.00000
34 1.4571 0.00000
35 1.5235 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1031 2.00000
2 -23.7888 2.00000
3 -23.5592 2.00000
4 -23.2480 2.00000
5 -14.2017 2.00000
6 -13.4470 2.00000
7 -13.0135 2.00000
8 -11.6078 2.00000
9 -10.4907 2.00000
10 -9.9136 2.00000
11 -9.3552 2.00000
12 -9.1505 2.00000
13 -9.0232 2.00000
14 -8.7721 2.00000
15 -8.3610 2.00000
16 -8.1927 2.00000
17 -7.9810 2.00000
18 -7.4335 2.00000
19 -7.2438 2.00000
20 -7.1076 2.00000
21 -6.9267 2.00000
22 -6.3418 2.00000
23 -6.0951 2.00000
24 -5.8770 2.00000
25 -5.1350 1.98506
26 -1.6707 -0.00000
27 0.0381 -0.00000
28 0.4047 0.00000
29 0.4924 0.00000
30 0.7099 0.00000
31 0.8308 0.00000
32 0.9253 0.00000
33 1.2403 0.00000
34 1.5190 0.00000
35 1.6427 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1030 2.00000
2 -23.7889 2.00000
3 -23.5590 2.00000
4 -23.2481 2.00000
5 -14.1999 2.00000
6 -13.4480 2.00000
7 -13.0164 2.00000
8 -11.6065 2.00000
9 -10.4853 2.00000
10 -9.9106 2.00000
11 -9.3571 2.00000
12 -9.1614 2.00000
13 -9.0205 2.00000
14 -8.7732 2.00000
15 -8.3623 2.00000
16 -8.1971 2.00000
17 -7.9793 2.00000
18 -7.4334 2.00000
19 -7.2347 2.00000
20 -7.1047 2.00000
21 -6.9241 2.00000
22 -6.3397 2.00000
23 -6.0900 2.00000
24 -5.8822 2.00000
25 -5.1489 2.01525
26 -1.6559 -0.00000
27 0.0413 -0.00000
28 0.4495 0.00000
29 0.5769 0.00000
30 0.7300 0.00000
31 0.8409 0.00000
32 0.9963 0.00000
33 1.2147 0.00000
34 1.3315 0.00000
35 1.4493 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1029 2.00000
2 -23.7888 2.00000
3 -23.5592 2.00000
4 -23.2482 2.00000
5 -14.2000 2.00000
6 -13.4480 2.00000
7 -13.0164 2.00000
8 -11.6065 2.00000
9 -10.4865 2.00000
10 -9.9105 2.00000
11 -9.3553 2.00000
12 -9.1613 2.00000
13 -9.0217 2.00000
14 -8.7746 2.00000
15 -8.3607 2.00000
16 -8.1984 2.00000
17 -7.9783 2.00000
18 -7.4333 2.00000
19 -7.2349 2.00000
20 -7.1047 2.00000
21 -6.9226 2.00000
22 -6.3404 2.00000
23 -6.0952 2.00000
24 -5.8762 2.00000
25 -5.1476 2.01268
26 -1.6600 -0.00000
27 -0.0036 -0.00000
28 0.4299 0.00000
29 0.5501 0.00000
30 0.8473 0.00000
31 0.8898 0.00000
32 0.9432 0.00000
33 1.2015 0.00000
34 1.3056 0.00000
35 1.5131 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1031 2.00000
2 -23.7888 2.00000
3 -23.5591 2.00000
4 -23.2481 2.00000
5 -14.2017 2.00000
6 -13.4471 2.00000
7 -13.0136 2.00000
8 -11.6078 2.00000
9 -10.4893 2.00000
10 -9.9138 2.00000
11 -9.3573 2.00000
12 -9.1503 2.00000
13 -9.0225 2.00000
14 -8.7712 2.00000
15 -8.3608 2.00000
16 -8.1926 2.00000
17 -7.9818 2.00000
18 -7.4339 2.00000
19 -7.2436 2.00000
20 -7.1080 2.00000
21 -6.9271 2.00000
22 -6.3412 2.00000
23 -6.0897 2.00000
24 -5.8844 2.00000
25 -5.1354 1.98591
26 -1.6666 -0.00000
27 0.0942 -0.00000
28 0.4397 0.00000
29 0.5371 0.00000
30 0.7384 0.00000
31 0.8384 0.00000
32 1.0678 0.00000
33 1.2173 0.00000
34 1.3093 0.00000
35 1.4374 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1026 2.00000
2 -23.7886 2.00000
3 -23.5586 2.00000
4 -23.2477 2.00000
5 -14.1998 2.00000
6 -13.4478 2.00000
7 -13.0162 2.00000
8 -11.6062 2.00000
9 -10.4848 2.00000
10 -9.9102 2.00000
11 -9.3569 2.00000
12 -9.1608 2.00000
13 -9.0207 2.00000
14 -8.7734 2.00000
15 -8.3604 2.00000
16 -8.1979 2.00000
17 -7.9790 2.00000
18 -7.4331 2.00000
19 -7.2341 2.00000
20 -7.1043 2.00000
21 -6.9225 2.00000
22 -6.3392 2.00000
23 -6.0896 2.00000
24 -5.8829 2.00000
25 -5.1476 2.01268
26 -1.6565 -0.00000
27 0.0578 -0.00000
28 0.4706 0.00000
29 0.5781 0.00000
30 0.8058 0.00000
31 0.9753 0.00000
32 1.1094 0.00000
33 1.2084 0.00000
34 1.2459 0.00000
35 1.4571 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
13.673 -16.753 -0.046 -0.022 0.003 0.057 0.028 -0.004
-16.753 20.556 0.058 0.028 -0.004 -0.073 -0.036 0.005
-0.046 0.058 -10.244 0.011 -0.037 12.654 -0.015 0.049
-0.022 0.028 0.011 -10.247 0.062 -0.015 12.658 -0.083
0.003 -0.004 -0.037 0.062 -10.336 0.049 -0.083 12.776
0.057 -0.073 12.654 -0.015 0.049 -15.550 0.020 -0.066
0.028 -0.036 -0.015 12.658 -0.083 0.020 -15.555 0.111
-0.004 0.005 0.049 -0.083 12.776 -0.066 0.111 -15.714
total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.157 0.074 -0.011 0.064 0.030 -0.004
0.565 0.138 0.149 0.072 -0.010 0.030 0.014 -0.002
0.157 0.149 2.261 -0.023 0.069 0.279 -0.016 0.050
0.074 0.072 -0.023 2.283 -0.117 -0.016 0.286 -0.085
-0.011 -0.010 0.069 -0.117 2.442 0.050 -0.085 0.405
0.064 0.030 0.279 -0.016 0.050 0.039 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.085 -0.005 0.042 -0.024
-0.004 -0.002 0.050 -0.085 0.405 0.014 -0.024 0.075
------------------------ 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 -71.97659 1232.82463 -207.39426 -97.92734 -92.59007 -656.04422
Hartree 695.40193 1624.76733 601.80726 -61.94299 -48.31742 -453.96136
E(xc) -202.44079 -201.39331 -202.58682 -0.19783 -0.32042 -0.62046
Local -1207.78015 -3403.30929 -986.42220 155.97971 133.71456 1093.15424
n-local 12.15314 14.93478 17.53800 -0.27573 -0.11531 1.11565
augment 7.88620 5.80435 7.61715 0.46793 0.33059 0.56801
Kinetic 751.44542 706.41927 755.66653 7.48153 7.30216 16.08834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7777758 -12.4191730 -6.2412708 3.5852744 0.0040953 0.3001966
in kB -12.4613760 -19.8977174 -9.9996226 5.7442454 0.0065615 0.4809682
external PRESSURE = -14.1195720 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.184E+03 0.630E+02 0.339E+02 -.203E+03 -.721E+02 -.123E+01 0.189E+02 0.922E+01 0.185E-03 -.809E-03 -.423E-03
-.796E+02 -.390E+02 0.142E+03 0.795E+02 0.389E+02 -.157E+03 -.419E+00 0.503E+00 0.153E+02 0.212E-03 -.138E-03 0.104E-04
0.433E+02 0.548E+02 -.155E+03 -.342E+02 -.598E+02 0.169E+03 -.881E+01 0.453E+01 -.152E+02 -.190E-03 -.473E-04 0.271E-03
0.664E+02 -.122E+03 -.165E+02 -.587E+02 0.119E+03 0.883E+01 -.752E+01 0.154E+01 0.815E+01 -.325E-03 0.572E-04 0.733E-03
0.116E+03 0.132E+03 -.197E+02 -.119E+03 -.134E+03 0.188E+02 0.239E+01 0.294E+01 0.101E+01 0.804E-03 -.289E-03 -.548E-03
-.166E+03 0.589E+02 0.372E+02 0.169E+03 -.618E+02 -.356E+02 -.348E+01 0.318E+01 -.152E+01 -.644E-03 -.106E-02 0.348E-03
0.971E+02 -.690E+02 -.125E+03 -.100E+03 0.674E+02 0.131E+03 0.253E+01 0.158E+01 -.505E+01 -.268E-03 -.412E-03 0.666E-03
-.184E+02 -.128E+03 0.522E+02 0.310E+02 0.133E+03 -.551E+02 -.127E+02 -.471E+01 0.343E+01 0.207E-03 0.602E-03 -.259E-03
0.998E+01 0.399E+02 -.289E+02 -.100E+02 -.421E+02 0.306E+02 0.759E-02 0.253E+01 -.184E+01 -.489E-05 -.533E-04 -.343E-04
0.445E+02 0.147E+02 0.263E+02 -.468E+02 -.147E+02 -.281E+02 0.238E+01 0.123E-01 0.196E+01 0.179E-04 -.610E-04 0.702E-05
-.314E+02 0.254E+02 0.349E+02 0.326E+02 -.266E+02 -.370E+02 -.135E+01 0.165E+01 0.224E+01 -.241E-04 -.606E-04 0.109E-04
-.435E+02 0.498E+01 -.288E+02 0.452E+02 -.465E+01 0.309E+02 -.193E+01 -.197E+00 -.237E+01 0.710E-05 -.274E-04 0.120E-04
0.486E+02 -.434E+01 -.164E+02 -.509E+02 0.447E+01 0.164E+02 0.285E+01 0.362E+00 -.383E+00 -.330E-04 0.827E-06 0.519E-04
-.643E+01 -.148E+02 -.485E+02 0.742E+01 0.155E+02 0.506E+02 -.110E+01 -.414E+00 -.270E+01 -.142E-04 0.336E-04 0.306E-04
0.121E+02 -.310E+02 0.260E+02 -.114E+02 0.309E+02 -.267E+02 0.358E+00 -.875E+00 0.813E+00 0.401E-04 0.144E-03 -.841E-04
-.143E+02 -.265E+02 0.403E+02 0.153E+02 0.278E+02 -.437E+02 -.842E+00 -.126E+01 0.295E+01 0.145E-04 0.878E-04 -.314E-04
-.362E+02 -.274E+02 -.236E+02 0.378E+02 0.284E+02 0.259E+02 -.170E+01 -.957E+00 -.251E+01 0.525E-04 0.638E-04 -.620E-05
0.204E+02 -.781E+02 0.250E+02 -.208E+02 0.817E+02 -.271E+02 0.374E+00 -.413E+01 0.188E+01 -.274E-04 0.657E-03 -.301E-03
-----------------------------------------------------------------------------------------------
0.302E+02 -.251E+02 -.154E+02 -.249E-13 -.711E-13 0.497E-13 -.302E+02 0.251E+02 0.154E+02 0.887E-05 -.131E-02 0.452E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69475 2.26053 4.82807 0.018477 0.157319 0.094608
5.48588 4.69321 3.89926 -0.575517 0.388762 0.497711
3.31645 3.71762 6.66469 0.222333 -0.413310 -0.840300
3.34447 6.36164 5.69987 0.180657 -1.496364 0.510898
3.31774 2.32701 5.73665 0.066102 0.355375 0.039705
6.00246 3.16356 4.38288 -0.360751 0.346489 0.071698
2.82738 5.27473 6.89929 -0.505908 0.013702 0.902452
5.08846 6.32973 4.15511 -0.146094 0.181244 0.501054
3.30727 1.12164 6.63251 -0.019318 0.321573 -0.081075
2.14802 2.33053 4.79106 0.149179 0.029498 0.217141
6.66524 2.38993 3.26972 -0.226686 0.475345 0.123122
6.95158 3.28045 5.54941 -0.209292 0.131342 -0.236494
1.30830 5.13645 7.06026 0.560425 0.492499 -0.371255
3.41413 5.54548 8.28441 -0.117110 0.307355 -0.695298
3.57892 7.82627 4.08190 0.993129 -0.904264 0.138708
5.47180 6.87056 2.85460 0.097221 0.112964 -0.480215
5.89612 6.78558 5.31983 -0.040680 0.111689 -0.176366
3.28189 7.31024 5.20105 -0.086168 -0.611217 -0.216094
-----------------------------------------------------------------------------------
total drift: 0.009800 0.009485 -0.020078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.7739312628 eV
energy without entropy= -87.7855709271 energy(sigma->0) = -87.77781115
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.965 0.005 4.207
2 1.235 2.930 0.004 4.169
3 1.236 2.959 0.005 4.200
4 1.251 2.904 0.005 4.160
5 0.669 0.932 0.287 1.888
6 0.667 0.921 0.281 1.869
7 0.666 0.909 0.272 1.847
8 0.684 0.826 0.180 1.690
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.147 0.001 0.000 0.147
14 0.147 0.001 0.000 0.148
15 0.128 0.000 0.000 0.129
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.118 0.005 0.000 0.124
--------------------------------------------------
tot 9.09 15.36 1.04 25.48
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 162.986
User time (sec): 162.042
System time (sec): 0.944
Elapsed time (sec): 163.192
Maximum memory used (kb): 893800.
Average memory used (kb): N/A
Minor page faults: 143787
Major page faults: 0
Voluntary context switches: 4535