iterations/neb0_image02_iter93_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:48:55
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 0.468 0.238 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 5 1.64 7 1.64
4 0.280 0.634 0.599- 18 0.96 7 1.66
5 0.329 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.119 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.683 0.355- 8 1.49
16 0.619 0.697 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 4 0.96
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)
0.467911100 0.237560660 0.478258270
0.540199830 0.475647660 0.374687580
0.330974550 0.374703260 0.664849090
0.279566330 0.634463830 0.599430350
0.329463650 0.243224200 0.566430870
0.594180190 0.331958290 0.431780990
0.264811940 0.516428420 0.715294360
0.531893020 0.640050870 0.378111680
0.324797540 0.120754400 0.651103410
0.213495670 0.249102050 0.472778580
0.664580590 0.260856250 0.322342510
0.683351760 0.354330740 0.548850030
0.119322450 0.495901870 0.737427920
0.337935640 0.558759570 0.837696930
0.391104550 0.683013970 0.354892140
0.619195750 0.696835800 0.271445130
0.577647840 0.691085740 0.511402940
0.339653720 0.707840410 0.614275200
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)
0.46791110 0.23756066 0.47825827
0.54019983 0.47564766 0.37468758
0.33097455 0.37470326 0.66484909
0.27956633 0.63446383 0.59943035
0.32946365 0.24322420 0.56643087
0.59418019 0.33195829 0.43178099
0.26481194 0.51642842 0.71529436
0.53189302 0.64005087 0.37811168
0.32479754 0.12075440 0.65110341
0.21349567 0.24910205 0.47277858
0.66458059 0.26085625 0.32234251
0.68335176 0.35433074 0.54885003
0.11932245 0.49590187 0.73742792
0.33793564 0.55875957 0.83769693
0.39110455 0.68301397 0.35489214
0.61919575 0.69683580 0.27144513
0.57764784 0.69108574 0.51140294
0.33965372 0.70784041 0.61427520
position of ions in cartesian coordinates (Angst):
4.67911100 2.37560660 4.78258270
5.40199830 4.75647660 3.74687580
3.30974550 3.74703260 6.64849090
2.79566330 6.34463830 5.99430350
3.29463650 2.43224200 5.66430870
5.94180190 3.31958290 4.31780990
2.64811940 5.16428420 7.15294360
5.31893020 6.40050870 3.78111680
3.24797540 1.20754400 6.51103410
2.13495670 2.49102050 4.72778580
6.64580590 2.60856250 3.22342510
6.83351760 3.54330740 5.48850030
1.19322450 4.95901870 7.37427920
3.37935640 5.58759570 8.37696930
3.91104550 6.83013970 3.54892140
6.19195750 6.96835800 2.71445130
5.77647840 6.91085740 5.11402940
3.39653720 7.07840410 6.14275200
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3650764E+03 (-0.1432886E+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 = 905.39114559
-Hartree energ DENC = -2699.49448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91257721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00185579
eigenvalues EBANDS = -273.45578332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.07642063 eV
energy without entropy = 365.07827642 energy(sigma->0) = 365.07703922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3609496E+03 (-0.3462493E+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 = 905.39114559
-Hartree energ DENC = -2699.49448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91257721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00461270
eigenvalues EBANDS = -634.41188699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12678544 eV
energy without entropy = 4.12217274 energy(sigma->0) = 4.12524787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9963364E+02 (-0.9930115E+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 = 905.39114559
-Hartree energ DENC = -2699.49448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91257721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818958
eigenvalues EBANDS = -734.05910662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50685731 eV
energy without entropy = -95.52504689 energy(sigma->0) = -95.51292050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4675378E+01 (-0.4664539E+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 = 905.39114559
-Hartree energ DENC = -2699.49448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91257721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02506211
eigenvalues EBANDS = -738.74135702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18223517 eV
energy without entropy = -100.20729728 energy(sigma->0) = -100.19058921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9254066E-01 (-0.9249459E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6743194 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2699.49448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91257721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02459503
eigenvalues EBANDS = -738.83343059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27477583 eV
energy without entropy = -100.29937086 energy(sigma->0) = -100.28297417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8617807E+01 (-0.3094526E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1132457 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2802.56479073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66049735
PAW double counting = 3102.69152270 -3041.10633664
entropy T*S EENTRO = 0.02023437
eigenvalues EBANDS = -632.38439228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65696844 eV
energy without entropy = -91.67720281 energy(sigma->0) = -91.66371323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8202618E+00 (-0.1836383E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0247465 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00
rms(prec ) = 0.59084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1423 1.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2828.99553353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75518328
PAW double counting = 4729.46920447 -4668.00113574
entropy T*S EENTRO = 0.01878621
eigenvalues EBANDS = -607.10950811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83670663 eV
energy without entropy = -90.85549284 energy(sigma->0) = -90.84296870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3862205E+00 (-0.5554469E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0479367 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2026 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2844.04166292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98525582
PAW double counting = 5433.29707005 -5371.83135761
entropy T*S EENTRO = 0.01765991
eigenvalues EBANDS = -592.90374821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45048618 eV
energy without entropy = -90.46814609 energy(sigma->0) = -90.45637281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9064362E-01 (-0.1394886E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0513721 magnetization
Broyden mixing:
rms(total) = 0.43259E-01 rms(broyden)= 0.43236E-01
rms(prec ) = 0.87165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3715 1.1076 1.1076 1.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2860.37628151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02765167
PAW double counting = 5741.18565948 -5679.77684368
entropy T*S EENTRO = 0.01738628
eigenvalues EBANDS = -577.46371158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35984256 eV
energy without entropy = -90.37722884 energy(sigma->0) = -90.36563798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6456064E-02 (-0.4753820E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0404555 magnetization
Broyden mixing:
rms(total) = 0.32236E-01 rms(broyden)= 0.32222E-01
rms(prec ) = 0.55151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.2915 2.2915 0.9148 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2869.36312723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40069447
PAW double counting = 5774.97504525 -5713.58040200
entropy T*S EENTRO = 0.01689241
eigenvalues EBANDS = -568.82878618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35338649 eV
energy without entropy = -90.37027890 energy(sigma->0) = -90.35901730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3749917E-02 (-0.7385434E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0428345 magnetization
Broyden mixing:
rms(total) = 0.14306E-01 rms(broyden)= 0.14304E-01
rms(prec ) = 0.33057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.7028 1.9275 1.0304 1.1953 1.2362 1.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2870.51430504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35319992
PAW double counting = 5721.41288775 -5659.98459648
entropy T*S EENTRO = 0.01680434
eigenvalues EBANDS = -567.66742369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35713641 eV
energy without entropy = -90.37394076 energy(sigma->0) = -90.36273786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3371623E-02 (-0.6994077E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0468829 magnetization
Broyden mixing:
rms(total) = 0.12994E-01 rms(broyden)= 0.12984E-01
rms(prec ) = 0.23368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.7060 2.5788 0.9525 1.1395 1.1395 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2873.03098810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42693253
PAW double counting = 5720.67770729 -5659.23655950
entropy T*S EENTRO = 0.01685373
eigenvalues EBANDS = -565.24075077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36050803 eV
energy without entropy = -90.37736177 energy(sigma->0) = -90.36612594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2727725E-02 (-0.1443135E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0459461 magnetization
Broyden mixing:
rms(total) = 0.78715E-02 rms(broyden)= 0.78704E-02
rms(prec ) = 0.15126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
3.4513 2.5188 2.1388 0.9334 1.0930 1.0930 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2873.82460742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40705171
PAW double counting = 5700.62118156 -5639.17613247
entropy T*S EENTRO = 0.01669503
eigenvalues EBANDS = -564.43372095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36323576 eV
energy without entropy = -90.37993079 energy(sigma->0) = -90.36880077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3116897E-02 (-0.1374940E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0445350 magnetization
Broyden mixing:
rms(total) = 0.57218E-02 rms(broyden)= 0.57189E-02
rms(prec ) = 0.91896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.3673 2.4351 2.4351 1.0040 1.0040 1.1417 1.1417 1.0445 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.35977158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44640414
PAW double counting = 5712.80955988 -5651.36525633
entropy T*S EENTRO = 0.01656235
eigenvalues EBANDS = -562.94014790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36635266 eV
energy without entropy = -90.38291501 energy(sigma->0) = -90.37187344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2305475E-02 (-0.3951229E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0435769 magnetization
Broyden mixing:
rms(total) = 0.42782E-02 rms(broyden)= 0.42770E-02
rms(prec ) = 0.63862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7820
5.2174 2.6877 2.2808 1.4583 1.0736 1.0736 1.0888 1.0888 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.87163257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45941651
PAW double counting = 5717.51675193 -5656.07551586
entropy T*S EENTRO = 0.01657620
eigenvalues EBANDS = -562.44055112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36865813 eV
energy without entropy = -90.38523433 energy(sigma->0) = -90.37418353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1382305E-02 (-0.6420612E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0453692 magnetization
Broyden mixing:
rms(total) = 0.32772E-02 rms(broyden)= 0.32735E-02
rms(prec ) = 0.46318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
5.8688 2.9631 2.6311 1.8256 1.0366 1.0366 1.1536 1.1536 1.1897 0.9220
0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.76599427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44290166
PAW double counting = 5711.09194656 -5649.64649049
entropy T*S EENTRO = 0.01660158
eigenvalues EBANDS = -562.53530226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37004044 eV
energy without entropy = -90.38664202 energy(sigma->0) = -90.37557430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.8809305E-03 (-0.1685677E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0453494 magnetization
Broyden mixing:
rms(total) = 0.19415E-02 rms(broyden)= 0.19410E-02
rms(prec ) = 0.24983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.3594 3.0108 2.4934 2.0489 1.0218 1.0218 1.1349 1.1349 1.0360 0.9754
0.9754 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.85343545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44373147
PAW double counting = 5713.67132541 -5652.22646057
entropy T*S EENTRO = 0.01655694
eigenvalues EBANDS = -562.44893596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37092137 eV
energy without entropy = -90.38747831 energy(sigma->0) = -90.37644035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1353779E-03 (-0.3950289E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0451567 magnetization
Broyden mixing:
rms(total) = 0.10465E-02 rms(broyden)= 0.10460E-02
rms(prec ) = 0.14434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
6.6323 3.2130 2.4470 2.4470 1.5084 1.0202 1.0202 1.1469 1.1469 1.0819
1.0819 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.83049738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44240702
PAW double counting = 5713.67213838 -5652.22727630
entropy T*S EENTRO = 0.01655763
eigenvalues EBANDS = -562.47068288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37105675 eV
energy without entropy = -90.38761438 energy(sigma->0) = -90.37657596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2253497E-03 (-0.3759103E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0448690 magnetization
Broyden mixing:
rms(total) = 0.38172E-03 rms(broyden)= 0.38083E-03
rms(prec ) = 0.58161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.3433 4.0382 2.6386 2.2787 1.6738 1.0123 1.0123 1.1034 1.1034 1.0738
1.0738 0.9577 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.83041013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44255451
PAW double counting = 5714.89790708 -5653.45325651
entropy T*S EENTRO = 0.01654589
eigenvalues EBANDS = -562.47091971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37128209 eV
energy without entropy = -90.38782798 energy(sigma->0) = -90.37679739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4500940E-04 (-0.3556432E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0448254 magnetization
Broyden mixing:
rms(total) = 0.42992E-03 rms(broyden)= 0.42985E-03
rms(prec ) = 0.56884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.5124 4.1002 2.6563 2.1667 2.1667 1.0532 1.0532 1.2138 1.2138 1.1977
1.1977 0.9647 0.9647 0.9101 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.82627557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44248918
PAW double counting = 5715.06888675 -5653.62432394
entropy T*S EENTRO = 0.01654733
eigenvalues EBANDS = -562.47494764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37132710 eV
energy without entropy = -90.38787443 energy(sigma->0) = -90.37684288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5135518E-04 (-0.6610221E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0447992 magnetization
Broyden mixing:
rms(total) = 0.29896E-03 rms(broyden)= 0.29886E-03
rms(prec ) = 0.38149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9907
7.7724 4.6086 2.7341 2.7341 2.1266 1.6613 1.0315 1.0315 1.1481 1.1481
1.1094 1.1094 0.9228 0.9228 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.82195070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44264512
PAW double counting = 5714.54386553 -5653.09940539
entropy T*S EENTRO = 0.01655319
eigenvalues EBANDS = -562.47938300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37137846 eV
energy without entropy = -90.38793165 energy(sigma->0) = -90.37689619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1359367E-04 (-0.4076144E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0448844 magnetization
Broyden mixing:
rms(total) = 0.25969E-03 rms(broyden)= 0.25958E-03
rms(prec ) = 0.32392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
7.8001 4.7131 2.8027 2.8027 2.1424 1.8064 1.0636 1.0636 1.0848 1.0848
1.0930 1.0930 0.9564 0.9564 0.9001 0.9001 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.80485086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44170458
PAW double counting = 5714.03714289 -5652.59250719
entropy T*S EENTRO = 0.01655256
eigenvalues EBANDS = -562.49573082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37139205 eV
energy without entropy = -90.38794462 energy(sigma->0) = -90.37690957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1588876E-05 (-0.1238854E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0448844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.39114559
-Hartree energ DENC = -2875.80499938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44167924
PAW double counting = 5714.01826016 -5652.57361909
entropy T*S EENTRO = 0.01655079
eigenvalues EBANDS = -562.49556215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37139364 eV
energy without entropy = -90.38794443 energy(sigma->0) = -90.37691057
--------------------------------------------------------------------------------------------------------
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 -79.6401 2 -79.6429 3 -79.7035 4 -79.6340 5 -93.1302
6 -93.0596 7 -93.0397 8 -92.7102 9 -39.6685 10 -39.6443
11 -39.6223 12 -39.6005 13 -39.6314 14 -39.6951 15 -39.5758
16 -39.6325 17 -39.7259 18 -44.1163
E-fermi : -5.7512 XC(G=0): -2.6479 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2376 2.00000
2 -24.0065 2.00000
3 -23.6602 2.00000
4 -23.3315 2.00000
5 -14.0555 2.00000
6 -13.4287 2.00000
7 -12.5773 2.00000
8 -11.5512 2.00000
9 -10.5008 2.00000
10 -9.8523 2.00000
11 -9.4425 2.00000
12 -9.3479 2.00000
13 -8.9441 2.00000
14 -8.5915 2.00000
15 -8.5041 2.00000
16 -8.1860 2.00000
17 -7.8368 2.00000
18 -7.5922 2.00000
19 -7.0899 2.00000
20 -6.8929 2.00000
21 -6.7971 2.00000
22 -6.4450 2.00001
23 -6.2987 2.00075
24 -6.1535 2.01540
25 -5.9131 1.98493
26 0.0034 0.00000
27 0.0824 0.00000
28 0.5875 0.00000
29 0.6357 0.00000
30 0.7059 0.00000
31 1.1714 0.00000
32 1.3751 0.00000
33 1.5414 0.00000
34 1.5860 0.00000
35 1.7797 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2381 2.00000
2 -24.0070 2.00000
3 -23.6606 2.00000
4 -23.3320 2.00000
5 -14.0557 2.00000
6 -13.4289 2.00000
7 -12.5778 2.00000
8 -11.5517 2.00000
9 -10.5002 2.00000
10 -9.8526 2.00000
11 -9.4442 2.00000
12 -9.3488 2.00000
13 -8.9440 2.00000
14 -8.5920 2.00000
15 -8.5036 2.00000
16 -8.1861 2.00000
17 -7.8378 2.00000
18 -7.5926 2.00000
19 -7.0926 2.00000
20 -6.8942 2.00000
21 -6.7982 2.00000
22 -6.4463 2.00001
23 -6.3003 2.00072
24 -6.1489 2.01658
25 -5.9174 1.99522
26 0.0695 0.00000
27 0.1702 0.00000
28 0.5279 0.00000
29 0.6942 0.00000
30 0.7345 0.00000
31 0.9485 0.00000
32 1.3105 0.00000
33 1.4600 0.00000
34 1.6537 0.00000
35 1.7576 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2381 2.00000
2 -24.0071 2.00000
3 -23.6606 2.00000
4 -23.3320 2.00000
5 -14.0551 2.00000
6 -13.4287 2.00000
7 -12.5797 2.00000
8 -11.5520 2.00000
9 -10.4974 2.00000
10 -9.8519 2.00000
11 -9.4423 2.00000
12 -9.3529 2.00000
13 -8.9436 2.00000
14 -8.5915 2.00000
15 -8.5079 2.00000
16 -8.1876 2.00000
17 -7.8393 2.00000
18 -7.5914 2.00000
19 -7.0903 2.00000
20 -6.8921 2.00000
21 -6.7940 2.00000
22 -6.4513 2.00001
23 -6.2977 2.00077
24 -6.1535 2.01541
25 -5.9075 1.97037
26 -0.0010 0.00000
27 0.1201 0.00000
28 0.5040 0.00000
29 0.6447 0.00000
30 0.9801 0.00000
31 1.0028 0.00000
32 1.1001 0.00000
33 1.5475 0.00000
34 1.6039 0.00000
35 1.6589 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2382 2.00000
2 -24.0070 2.00000
3 -23.6605 2.00000
4 -23.3319 2.00000
5 -14.0558 2.00000
6 -13.4288 2.00000
7 -12.5778 2.00000
8 -11.5519 2.00000
9 -10.5006 2.00000
10 -9.8530 2.00000
11 -9.4440 2.00000
12 -9.3478 2.00000
13 -8.9442 2.00000
14 -8.5914 2.00000
15 -8.5044 2.00000
16 -8.1865 2.00000
17 -7.8380 2.00000
18 -7.5931 2.00000
19 -7.0923 2.00000
20 -6.8908 2.00000
21 -6.7981 2.00000
22 -6.4466 2.00001
23 -6.2997 2.00073
24 -6.1540 2.01526
25 -5.9144 1.98816
26 0.0763 0.00000
27 0.1585 0.00000
28 0.4965 0.00000
29 0.6835 0.00000
30 0.7186 0.00000
31 1.0618 0.00000
32 1.2461 0.00000
33 1.4690 0.00000
34 1.6420 0.00000
35 1.6906 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2380 2.00000
2 -24.0071 2.00000
3 -23.6606 2.00000
4 -23.3319 2.00000
5 -14.0551 2.00000
6 -13.4287 2.00000
7 -12.5798 2.00000
8 -11.5518 2.00000
9 -10.4965 2.00000
10 -9.8519 2.00000
11 -9.4435 2.00000
12 -9.3534 2.00000
13 -8.9429 2.00000
14 -8.5914 2.00000
15 -8.5072 2.00000
16 -8.1871 2.00000
17 -7.8397 2.00000
18 -7.5911 2.00000
19 -7.0918 2.00000
20 -6.8930 2.00000
21 -6.7942 2.00000
22 -6.4517 2.00001
23 -6.2988 2.00075
24 -6.1479 2.01686
25 -5.9113 1.98045
26 0.0397 0.00000
27 0.1901 0.00000
28 0.5790 0.00000
29 0.6570 0.00000
30 0.8285 0.00000
31 1.0702 0.00000
32 1.1853 0.00000
33 1.3288 0.00000
34 1.5109 0.00000
35 1.6256 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2380 2.00000
2 -24.0070 2.00000
3 -23.6605 2.00000
4 -23.3321 2.00000
5 -14.0551 2.00000
6 -13.4285 2.00000
7 -12.5798 2.00000
8 -11.5522 2.00000
9 -10.4969 2.00000
10 -9.8524 2.00000
11 -9.4432 2.00000
12 -9.3524 2.00000
13 -8.9430 2.00000
14 -8.5908 2.00000
15 -8.5079 2.00000
16 -8.1875 2.00000
17 -7.8397 2.00000
18 -7.5915 2.00000
19 -7.0915 2.00000
20 -6.8897 2.00000
21 -6.7940 2.00000
22 -6.4522 2.00001
23 -6.2983 2.00076
24 -6.1533 2.01546
25 -5.9077 1.97087
26 0.0642 0.00000
27 0.1714 0.00000
28 0.4864 0.00000
29 0.6895 0.00000
30 0.8281 0.00000
31 1.0280 0.00000
32 1.1927 0.00000
33 1.4304 0.00000
34 1.5238 0.00000
35 1.6801 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2381 2.00000
2 -24.0070 2.00000
3 -23.6605 2.00000
4 -23.3320 2.00000
5 -14.0558 2.00000
6 -13.4288 2.00000
7 -12.5779 2.00000
8 -11.5519 2.00000
9 -10.4997 2.00000
10 -9.8529 2.00000
11 -9.4451 2.00000
12 -9.3483 2.00000
13 -8.9436 2.00000
14 -8.5913 2.00000
15 -8.5035 2.00000
16 -8.1861 2.00000
17 -7.8385 2.00000
18 -7.5929 2.00000
19 -7.0942 2.00000
20 -6.8917 2.00000
21 -6.7983 2.00000
22 -6.4472 2.00001
23 -6.3006 2.00072
24 -6.1486 2.01666
25 -5.9178 1.99606
26 0.0903 0.00000
27 0.2552 0.00000
28 0.5844 0.00000
29 0.6382 0.00000
30 0.8375 0.00000
31 0.9697 0.00000
32 1.2168 0.00000
33 1.3345 0.00000
34 1.4812 0.00000
35 1.6685 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2378 2.00000
2 -24.0065 2.00000
3 -23.6601 2.00000
4 -23.3317 2.00000
5 -14.0549 2.00000
6 -13.4284 2.00000
7 -12.5796 2.00000
8 -11.5516 2.00000
9 -10.4958 2.00000
10 -9.8520 2.00000
11 -9.4441 2.00000
12 -9.3526 2.00000
13 -8.9421 2.00000
14 -8.5902 2.00000
15 -8.5066 2.00000
16 -8.1867 2.00000
17 -7.8399 2.00000
18 -7.5907 2.00000
19 -7.0929 2.00000
20 -6.8901 2.00000
21 -6.7934 2.00000
22 -6.4524 2.00001
23 -6.2986 2.00075
24 -6.1473 2.01702
25 -5.9108 1.97927
26 0.0915 0.00000
27 0.2339 0.00000
28 0.5722 0.00000
29 0.6054 0.00000
30 0.9293 0.00000
31 1.1250 0.00000
32 1.1824 0.00000
33 1.3323 0.00000
34 1.4862 0.00000
35 1.6371 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.770
0.059 -0.075 12.652 -0.018 0.050 -15.546 0.024 -0.068
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.050 -0.083 12.770 -0.068 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.021 0.066 0.028 -0.009
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -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 -31.13448 1064.37989 -127.85638 -47.73789 -53.08515 -589.87871
Hartree 728.63535 1458.09454 689.09291 -57.79794 -36.32605 -434.68775
E(xc) -204.34045 -203.40402 -204.46714 0.11427 -0.00512 -0.25978
Local -1282.31085 -3067.23626 -1157.16473 115.34765 90.27666 1016.33395
n-local 17.02359 16.34146 15.65024 0.32547 -0.37195 -0.27547
augment 7.52291 6.04004 8.25555 -0.69676 -0.01092 0.23892
Kinetic 754.35757 715.19307 766.14852 -9.20647 -0.29155 8.24396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7133097 -3.0582089 -2.8079707 0.3483346 0.1859103 -0.2848853
in kB -4.3472033 -4.8997929 -4.4988669 0.5580938 0.2978613 -0.4564368
external PRESSURE = -4.5819544 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.188E+03 0.601E+02 0.403E+02 -.208E+03 -.683E+02 -.253E+01 0.192E+02 0.821E+01 -.952E-04 -.314E-03 0.345E-03
-.473E+02 -.421E+02 0.135E+03 0.382E+02 0.378E+02 -.147E+03 0.916E+01 0.422E+01 0.123E+02 0.497E-03 0.377E-03 0.227E-03
0.181E+02 0.529E+02 -.142E+03 -.484E+01 -.548E+02 0.151E+03 -.133E+02 0.191E+01 -.972E+01 -.490E-03 -.333E-03 -.278E-04
0.104E+03 -.140E+03 0.424E+02 -.127E+03 0.132E+03 -.710E+02 0.231E+02 0.779E+01 0.287E+02 -.506E-03 0.443E-03 -.760E-04
0.115E+03 0.135E+03 -.659E+01 -.118E+03 -.138E+03 0.620E+01 0.255E+01 0.220E+01 0.374E+00 -.572E-03 -.697E-03 0.186E-04
-.165E+03 0.615E+02 0.263E+02 0.168E+03 -.624E+02 -.259E+02 -.371E+01 0.839E+00 -.415E+00 0.821E-03 -.607E-03 0.245E-03
0.859E+02 -.383E+02 -.146E+03 -.874E+02 0.400E+02 0.149E+03 0.157E+01 -.157E+01 -.316E+01 -.364E-03 0.976E-03 -.109E-03
-.327E+02 -.144E+03 0.476E+02 0.322E+02 0.148E+03 -.478E+02 0.366E+00 -.362E+01 0.150E+00 -.499E-04 0.113E-02 0.802E-04
0.106E+02 0.424E+02 -.264E+02 -.107E+02 -.450E+02 0.282E+02 0.953E-01 0.259E+01 -.180E+01 -.556E-04 -.695E-04 -.309E-05
0.445E+02 0.142E+02 0.277E+02 -.469E+02 -.140E+02 -.296E+02 0.244E+01 -.115E+00 0.199E+01 -.326E-04 -.574E-04 0.587E-04
-.332E+02 0.257E+02 0.348E+02 0.348E+02 -.273E+02 -.372E+02 -.153E+01 0.154E+01 0.238E+01 0.711E-04 -.814E-04 -.274E-05
-.434E+02 0.167E+01 -.303E+02 0.453E+02 -.116E+01 0.328E+02 -.189E+01 -.458E+00 -.248E+01 0.833E-04 -.394E-04 0.351E-04
0.485E+02 0.867E+00 -.202E+02 -.516E+02 -.131E+01 0.207E+02 0.313E+01 0.418E+00 -.471E+00 -.256E-04 0.282E-04 0.918E-05
-.117E+02 -.160E+02 -.467E+02 0.132E+02 0.168E+02 0.494E+02 -.156E+01 -.889E+00 -.261E+01 -.200E-04 0.671E-04 0.447E-04
0.278E+02 -.261E+02 0.237E+02 -.307E+02 0.270E+02 -.242E+02 0.300E+01 -.877E+00 0.461E+00 0.452E-04 0.977E-04 0.378E-04
-.248E+02 -.249E+02 0.307E+02 0.267E+02 0.261E+02 -.329E+02 -.181E+01 -.119E+01 0.223E+01 -.240E-04 0.880E-04 0.198E-04
-.246E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.271E+02 -.959E+00 -.103E+01 -.268E+01 -.367E-04 0.826E-04 -.306E-04
-.470E+02 -.873E+02 -.176E+02 0.526E+02 0.943E+02 0.189E+02 -.531E+01 -.671E+01 -.112E+01 -.337E-03 -.304E-03 -.712E-04
-----------------------------------------------------------------------------------------------
-.128E+02 -.243E+02 -.323E+02 0.426E-13 0.000E+00 0.817E-13 0.128E+02 0.243E+02 0.323E+02 -.109E-02 0.787E-03 0.802E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67911 2.37561 4.78258 -0.003994 0.001543 -0.003186
5.40200 4.75648 3.74688 0.032172 -0.005209 -0.028245
3.30975 3.74703 6.64849 -0.039425 0.001993 0.006282
2.79566 6.34464 5.99430 -0.430831 -0.516310 0.068109
3.29464 2.43224 5.66431 -0.006780 -0.031593 -0.016069
5.94180 3.31958 4.31781 -0.016339 0.028186 -0.007185
2.64812 5.16428 7.15294 0.034085 0.182630 -0.133350
5.31893 6.40051 3.78112 -0.079059 0.034169 -0.027036
3.24798 1.20754 6.51103 0.000527 0.031697 -0.018639
2.13496 2.49102 4.72779 0.011460 0.020439 0.045780
6.64581 2.60856 3.22343 0.000760 -0.035289 -0.033655
6.83352 3.54331 5.48850 0.031416 0.045704 0.032675
1.19322 4.95902 7.37428 -0.000375 -0.026420 0.015768
3.37936 5.58760 8.37697 -0.015898 -0.030784 0.067077
3.91105 6.83014 3.54892 0.072043 -0.008234 -0.052498
6.19196 6.96836 2.71445 0.055970 -0.016306 0.003789
5.77648 6.91086 5.11403 0.004882 0.007751 -0.023536
3.39654 7.07840 6.14275 0.349386 0.316033 0.103916
-----------------------------------------------------------------------------------
total drift: 0.009124 -0.001237 -0.013367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3713936419 eV
energy without entropy= -90.3879444310 energy(sigma->0) = -90.37691057
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.953 0.010 4.207
5 0.671 0.956 0.306 1.933
6 0.671 0.959 0.309 1.940
7 0.673 0.959 0.298 1.930
8 0.686 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.386
User time (sec): 160.454
System time (sec): 0.932
Elapsed time (sec): 161.623
Maximum memory used (kb): 893004.
Average memory used (kb): N/A
Minor page faults: 156668
Major page faults: 0
Voluntary context switches: 4782