iterations/neb0_image06_iter6_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:43:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.486- 6 1.61 5 1.65
2 0.562 0.460 0.384- 8 1.62 6 1.70
3 0.331 0.358 0.669- 5 1.60 7 1.70
4 0.336 0.619 0.566- 7 1.76
5 0.332 0.228 0.575- 9 1.47 10 1.48 3 1.60 1 1.65
6 0.603 0.306 0.441- 11 1.48 12 1.48 1 1.61 2 1.70
7 0.280 0.517 0.698- 14 1.47 13 1.49 3 1.70 4 1.76
8 0.512 0.609 0.426- 17 1.44 16 1.61 2 1.62
9 0.333 0.114 0.667- 5 1.47
10 0.216 0.229 0.483- 5 1.48
11 0.665 0.235 0.327- 6 1.48
12 0.697 0.324 0.555- 6 1.48
13 0.131 0.514 0.698- 7 1.49
14 0.344 0.556 0.825- 7 1.47
15 0.345 0.813 0.392-
16 0.540 0.691 0.291- 8 1.61
17 0.591 0.676 0.526- 8 1.44
18 0.321 0.796 0.521-
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)
0.470709340 0.227534880 0.485659480
0.562451610 0.460473080 0.383822210
0.331357240 0.357818870 0.669002850
0.335569300 0.619103700 0.566134220
0.332004750 0.228479240 0.575123030
0.603444650 0.306033300 0.441141450
0.279606350 0.517370540 0.698455370
0.511975570 0.608657870 0.426168370
0.332886630 0.113683060 0.666921620
0.216309640 0.229262660 0.483179580
0.665294780 0.235168330 0.327145870
0.696584470 0.323683250 0.555068040
0.131115270 0.513510610 0.698244560
0.344326770 0.555510780 0.825338790
0.344643750 0.812602620 0.391572790
0.539793590 0.691016630 0.291229160
0.590778790 0.676498220 0.525802140
0.321233650 0.796110320 0.521048500
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)
0.47070934 0.22753488 0.48565948
0.56245161 0.46047308 0.38382221
0.33135724 0.35781887 0.66900285
0.33556930 0.61910370 0.56613422
0.33200475 0.22847924 0.57512303
0.60344465 0.30603330 0.44114145
0.27960635 0.51737054 0.69845537
0.51197557 0.60865787 0.42616837
0.33288663 0.11368306 0.66692162
0.21630964 0.22926266 0.48317958
0.66529478 0.23516833 0.32714587
0.69658447 0.32368325 0.55506804
0.13111527 0.51351061 0.69824456
0.34432677 0.55551078 0.82533879
0.34464375 0.81260262 0.39157279
0.53979359 0.69101663 0.29122916
0.59077879 0.67649822 0.52580214
0.32123365 0.79611032 0.52104850
position of ions in cartesian coordinates (Angst):
4.70709340 2.27534880 4.85659480
5.62451610 4.60473080 3.83822210
3.31357240 3.57818870 6.69002850
3.35569300 6.19103700 5.66134220
3.32004750 2.28479240 5.75123030
6.03444650 3.06033300 4.41141450
2.79606350 5.17370540 6.98455370
5.11975570 6.08657870 4.26168370
3.32886630 1.13683060 6.66921620
2.16309640 2.29262660 4.83179580
6.65294780 2.35168330 3.27145870
6.96584470 3.23683250 5.55068040
1.31115270 5.13510610 6.98244560
3.44326770 5.55510780 8.25338790
3.44643750 8.12602620 3.91572790
5.39793590 6.91016630 2.91229160
5.90778790 6.76498220 5.25802140
3.21233650 7.96110320 5.21048500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3612225E+03 (-0.1417564E+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 = 922.69148457
-Hartree energ DENC = -2736.03550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84801486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01576170
eigenvalues EBANDS = -256.99053732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.22251789 eV
energy without entropy = 361.23827959 energy(sigma->0) = 361.22777179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3544181E+03 (-0.3406236E+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 = 922.69148457
-Hartree energ DENC = -2736.03550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84801486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197910
eigenvalues EBANDS = -611.42640595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.80439005 eV
energy without entropy = 6.80241095 energy(sigma->0) = 6.80373035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9802217E+02 (-0.9742671E+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 = 922.69148457
-Hartree energ DENC = -2736.03550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84801486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01330915
eigenvalues EBANDS = -709.45990212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21777607 eV
energy without entropy = -91.23108522 energy(sigma->0) = -91.22221245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4729730E+01 (-0.4706504E+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 = 922.69148457
-Hartree energ DENC = -2736.03550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84801486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163193
eigenvalues EBANDS = -714.18795521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.94750637 eV
energy without entropy = -95.95913830 energy(sigma->0) = -95.95138368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1043528E+00 (-0.1042834E+00)
number of electron 49.9999991 magnetization
augmentation part 2.6439808 magnetization
Broyden mixing:
rms(total) = 0.21691E+01 rms(broyden)= 0.21682E+01
rms(prec ) = 0.26981E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2736.03550052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84801486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162958
eigenvalues EBANDS = -714.29230561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05185913 eV
energy without entropy = -96.06348871 energy(sigma->0) = -96.05573566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8456044E+01 (-0.3258241E+01)
number of electron 49.9999992 magnetization
augmentation part 1.9984906 magnetization
Broyden mixing:
rms(total) = 0.11400E+01 rms(broyden)= 0.11395E+01
rms(prec ) = 0.12722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2837.14485818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.40108712
PAW double counting = 2993.36229303 -2931.62953618
entropy T*S EENTRO = 0.02405102
eigenvalues EBANDS = -609.93548766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.59581509 eV
energy without entropy = -87.61986610 energy(sigma->0) = -87.60383209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7252369E+00 (-0.2045182E+00)
number of electron 49.9999990 magnetization
augmentation part 1.9627834 magnetization
Broyden mixing:
rms(total) = 0.49461E+00 rms(broyden)= 0.49455E+00
rms(prec ) = 0.60461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
1.0114 1.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2852.62876503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76403838
PAW double counting = 4297.84122020 -4236.07094590
entropy T*S EENTRO = 0.01644229
eigenvalues EBANDS = -595.11920393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.87057823 eV
energy without entropy = -86.88702052 energy(sigma->0) = -86.87605900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3884005E+00 (-0.6490004E-01)
number of electron 49.9999990 magnetization
augmentation part 1.9718270 magnetization
Broyden mixing:
rms(total) = 0.17591E+00 rms(broyden)= 0.17587E+00
rms(prec ) = 0.23894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
2.1245 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2869.52297610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.07418002
PAW double counting = 5041.80170905 -4980.03222363
entropy T*S EENTRO = 0.02490597
eigenvalues EBANDS = -579.15440884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.48217777 eV
energy without entropy = -86.50708374 energy(sigma->0) = -86.49047976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8221296E-01 (-0.1933314E-01)
number of electron 49.9999993 magnetization
augmentation part 1.9655512 magnetization
Broyden mixing:
rms(total) = 0.74550E-01 rms(broyden)= 0.74398E-01
rms(prec ) = 0.11716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.1466 1.1421 0.9500 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2884.68209540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98770924
PAW double counting = 5293.89209268 -5232.16032136
entropy T*S EENTRO = 0.02365514
eigenvalues EBANDS = -564.78764089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39996482 eV
energy without entropy = -86.42361996 energy(sigma->0) = -86.40784987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9493828E-02 (-0.2420568E-02)
number of electron 49.9999991 magnetization
augmentation part 1.9730601 magnetization
Broyden mixing:
rms(total) = 0.40702E-01 rms(broyden)= 0.40442E-01
rms(prec ) = 0.79167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.3525 1.5380 1.0261 1.0261 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2887.21636114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08665236
PAW double counting = 5294.38788817 -5232.65576782
entropy T*S EENTRO = 0.02613226
eigenvalues EBANDS = -562.34565059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39047099 eV
energy without entropy = -86.41660325 energy(sigma->0) = -86.39918174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.4935341E-02 (-0.2376500E-02)
number of electron 49.9999991 magnetization
augmentation part 1.9665989 magnetization
Broyden mixing:
rms(total) = 0.29655E-01 rms(broyden)= 0.29645E-01
rms(prec ) = 0.55859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.1985 2.0513 1.0160 1.0160 0.7254 0.7254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2892.93193523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30936725
PAW double counting = 5309.78986683 -5248.06660299
entropy T*S EENTRO = 0.02541197
eigenvalues EBANDS = -556.83827925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.38553565 eV
energy without entropy = -86.41094762 energy(sigma->0) = -86.39400631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1576836E-02 (-0.6379198E-03)
number of electron 49.9999992 magnetization
augmentation part 1.9649746 magnetization
Broyden mixing:
rms(total) = 0.12612E-01 rms(broyden)= 0.12538E-01
rms(prec ) = 0.34968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.5643 2.4059 1.1275 1.1275 0.8863 0.7301 0.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2894.48925115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31573847
PAW double counting = 5278.13149084 -5216.39340937
entropy T*S EENTRO = 0.02450639
eigenvalues EBANDS = -555.30282343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.38711249 eV
energy without entropy = -86.41161888 energy(sigma->0) = -86.39528128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3584779E-02 (-0.4535467E-03)
number of electron 49.9999992 magnetization
augmentation part 1.9687639 magnetization
Broyden mixing:
rms(total) = 0.13158E-01 rms(broyden)= 0.13154E-01
rms(prec ) = 0.23527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.6259 2.6259 1.5426 1.0355 1.0355 0.8709 0.7617 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2897.29368598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37118811
PAW double counting = 5255.36975308 -5193.61415459
entropy T*S EENTRO = 0.02469906
eigenvalues EBANDS = -552.57513271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39069727 eV
energy without entropy = -86.41539633 energy(sigma->0) = -86.39893029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.3954081E-02 (-0.2114140E-03)
number of electron 49.9999991 magnetization
augmentation part 1.9668791 magnetization
Broyden mixing:
rms(total) = 0.55411E-02 rms(broyden)= 0.55328E-02
rms(prec ) = 0.11677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
3.7747 2.5026 2.0480 1.0556 1.0556 1.0243 0.8079 0.8079 0.7004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2899.28866266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41234465
PAW double counting = 5259.96930357 -5198.21327760
entropy T*S EENTRO = 0.02487713
eigenvalues EBANDS = -550.62587219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39465135 eV
energy without entropy = -86.41952847 energy(sigma->0) = -86.40294372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2225326E-02 (-0.4877229E-04)
number of electron 49.9999991 magnetization
augmentation part 1.9662474 magnetization
Broyden mixing:
rms(total) = 0.49401E-02 rms(broyden)= 0.49389E-02
rms(prec ) = 0.80831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
4.4150 2.5836 2.1525 1.1930 1.1930 1.0117 1.0117 0.8103 0.8103 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.12409741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42296924
PAW double counting = 5264.42584168 -5202.66834868
entropy T*S EENTRO = 0.02480626
eigenvalues EBANDS = -549.80468353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39687667 eV
energy without entropy = -86.42168293 energy(sigma->0) = -86.40514543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2049744E-02 (-0.4012074E-04)
number of electron 49.9999992 magnetization
augmentation part 1.9668659 magnetization
Broyden mixing:
rms(total) = 0.22032E-02 rms(broyden)= 0.21981E-02
rms(prec ) = 0.42890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.6923 2.5301 2.3368 1.4070 1.4070 1.0370 1.0370 1.0510 0.7504 0.8047
0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.32015315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41645192
PAW double counting = 5261.11895860 -5199.36052353
entropy T*S EENTRO = 0.02473492
eigenvalues EBANDS = -549.60503094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39892642 eV
energy without entropy = -86.42366134 energy(sigma->0) = -86.40717139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1332031E-02 (-0.1204585E-04)
number of electron 49.9999992 magnetization
augmentation part 1.9670883 magnetization
Broyden mixing:
rms(total) = 0.12667E-02 rms(broyden)= 0.12618E-02
rms(prec ) = 0.24317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
6.3718 2.9034 2.3780 1.9223 1.0685 1.0685 1.0904 1.0904 0.7582 0.8105
0.8105 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38103050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41381464
PAW double counting = 5262.21211991 -5200.45455248
entropy T*S EENTRO = 0.02481772
eigenvalues EBANDS = -549.54206350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40025845 eV
energy without entropy = -86.42507616 energy(sigma->0) = -86.40853102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.6981205E-03 (-0.4566726E-05)
number of electron 49.9999992 magnetization
augmentation part 1.9669618 magnetization
Broyden mixing:
rms(total) = 0.70705E-03 rms(broyden)= 0.70667E-03
rms(prec ) = 0.13434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
7.0558 3.2521 2.4932 2.1745 1.2505 1.2505 1.0611 1.0611 1.3063 0.7589
0.8086 0.8086 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.43808226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41279032
PAW double counting = 5262.91814359 -5201.16086061
entropy T*S EENTRO = 0.02479090
eigenvalues EBANDS = -549.48437427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40095657 eV
energy without entropy = -86.42574747 energy(sigma->0) = -86.40922020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.4396441E-03 (-0.6363586E-05)
number of electron 49.9999992 magnetization
augmentation part 1.9669193 magnetization
Broyden mixing:
rms(total) = 0.78318E-03 rms(broyden)= 0.78277E-03
rms(prec ) = 0.10623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.1827 3.5379 2.3965 2.3965 1.5174 1.0729 1.0729 1.0295 1.0295 0.9737
0.9111 0.7898 0.7898 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38459300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41019992
PAW double counting = 5263.06223641 -5201.30455410
entropy T*S EENTRO = 0.02479346
eigenvalues EBANDS = -549.53611467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40139621 eV
energy without entropy = -86.42618967 energy(sigma->0) = -86.40966070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5442383E-04 (-0.3339419E-06)
number of electron 49.9999992 magnetization
augmentation part 1.9669508 magnetization
Broyden mixing:
rms(total) = 0.45611E-03 rms(broyden)= 0.45605E-03
rms(prec ) = 0.62233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8411
7.3088 3.6504 2.4090 2.4090 1.7760 1.2859 1.2859 1.0415 1.0415 0.7575
0.8087 0.8087 1.0380 1.0380 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38048100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41003500
PAW double counting = 5263.05522280 -5201.29753716
entropy T*S EENTRO = 0.02479562
eigenvalues EBANDS = -549.54012165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40145063 eV
energy without entropy = -86.42624626 energy(sigma->0) = -86.40971584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.5435735E-04 (-0.2567235E-05)
number of electron 49.9999992 magnetization
augmentation part 1.9669296 magnetization
Broyden mixing:
rms(total) = 0.75451E-03 rms(broyden)= 0.75381E-03
rms(prec ) = 0.97525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8506
7.4025 4.2267 2.5242 2.5242 1.9017 1.0446 1.0446 1.1810 1.1810 1.1603
0.7574 0.8081 0.8081 0.9347 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38337248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41046745
PAW double counting = 5263.07091233 -5201.31333870
entropy T*S EENTRO = 0.02479864
eigenvalues EBANDS = -549.53760800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40150499 eV
energy without entropy = -86.42630363 energy(sigma->0) = -86.40977120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1307381E-04 (-0.5024313E-06)
number of electron 49.9999992 magnetization
augmentation part 1.9669173 magnetization
Broyden mixing:
rms(total) = 0.21126E-03 rms(broyden)= 0.21098E-03
rms(prec ) = 0.27989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
7.7085 4.5954 2.6614 2.4860 1.9718 0.9981 0.9981 1.3001 1.1887 1.1887
1.0582 1.0582 0.9176 0.9176 0.8072 0.8072 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38298728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41041185
PAW double counting = 5262.84193474 -5201.08431649
entropy T*S EENTRO = 0.02479544
eigenvalues EBANDS = -549.53799210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40151807 eV
energy without entropy = -86.42631351 energy(sigma->0) = -86.40978321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8438804E-05 (-0.4783686E-06)
number of electron 49.9999992 magnetization
augmentation part 1.9669173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.69148457
-Hartree energ DENC = -2900.38407004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41048702
PAW double counting = 5262.84412397 -5201.08651455
entropy T*S EENTRO = 0.02479538
eigenvalues EBANDS = -549.53698404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40152650 eV
energy without entropy = -86.42632188 energy(sigma->0) = -86.40979163
--------------------------------------------------------------------------------------------------------
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 -79.8383 2 -80.2921 3 -79.4630 4 -78.4538 5 -92.9343
6 -93.4110 7 -93.0419 8 -94.1740 9 -39.5661 10 -39.6344
11 -39.9671 12 -39.9565 13 -39.7613 14 -39.7726 15 -38.9926
16 -40.0089 17 -40.2921 18 -39.8650
E-fermi : -5.0581 XC(G=0): -2.6665 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4335 2.00000
2 -23.9518 2.00000
3 -23.3799 2.00000
4 -21.2861 2.00000
5 -14.2282 2.00000
6 -13.2094 2.00000
7 -12.3843 2.00000
8 -10.6297 2.00000
9 -10.3027 2.00000
10 -9.6078 2.00000
11 -9.4705 2.00000
12 -9.1151 2.00000
13 -8.8963 2.00000
14 -8.5662 2.00000
15 -8.3278 2.00000
16 -8.0876 2.00000
17 -7.8250 2.00000
18 -7.3416 2.00000
19 -7.1054 2.00000
20 -6.9721 2.00000
21 -6.7188 2.00000
22 -6.4007 2.00000
23 -6.0674 2.00000
24 -5.2528 2.04439
25 -5.1910 1.89384
26 -1.9074 -0.00000
27 -0.4614 -0.00000
28 0.0563 -0.00000
29 0.4611 0.00000
30 0.5802 0.00000
31 0.6189 0.00000
32 1.1020 0.00000
33 1.3123 0.00000
34 1.4450 0.00000
35 1.6321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4339 2.00000
2 -23.9523 2.00000
3 -23.3804 2.00000
4 -21.2865 2.00000
5 -14.2284 2.00000
6 -13.2096 2.00000
7 -12.3848 2.00000
8 -10.6292 2.00000
9 -10.3021 2.00000
10 -9.6095 2.00000
11 -9.4723 2.00000
12 -9.1145 2.00000
13 -8.8969 2.00000
14 -8.5673 2.00000
15 -8.3271 2.00000
16 -8.0887 2.00000
17 -7.8260 2.00000
18 -7.3426 2.00000
19 -7.1059 2.00000
20 -6.9741 2.00000
21 -6.7207 2.00000
22 -6.3964 2.00000
23 -6.0717 2.00000
24 -5.2550 2.04695
25 -5.1919 1.89741
26 -1.9053 -0.00000
27 -0.4612 -0.00000
28 0.1635 -0.00000
29 0.4922 0.00000
30 0.6054 0.00000
31 0.6817 0.00000
32 0.8808 0.00000
33 1.1396 0.00000
34 1.4608 0.00000
35 1.6136 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4339 2.00000
2 -23.9523 2.00000
3 -23.3805 2.00000
4 -21.2865 2.00000
5 -14.2280 2.00000
6 -13.2096 2.00000
7 -12.3860 2.00000
8 -10.6249 2.00000
9 -10.3084 2.00000
10 -9.6017 2.00000
11 -9.4721 2.00000
12 -9.1227 2.00000
13 -8.8808 2.00000
14 -8.5665 2.00000
15 -8.3502 2.00000
16 -8.1021 2.00000
17 -7.8335 2.00000
18 -7.3429 2.00000
19 -7.0860 2.00000
20 -6.9380 2.00000
21 -6.7313 2.00000
22 -6.4033 2.00000
23 -6.0449 2.00000
24 -5.2548 2.04673
25 -5.2309 2.00936
26 -1.8936 -0.00000
27 -0.4982 -0.00000
28 0.1037 -0.00000
29 0.4520 0.00000
30 0.5098 0.00000
31 0.9946 0.00000
32 1.0131 0.00000
33 1.1797 0.00000
34 1.3140 0.00000
35 1.4474 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4339 2.00000
2 -23.9523 2.00000
3 -23.3804 2.00000
4 -21.2865 2.00000
5 -14.2284 2.00000
6 -13.2096 2.00000
7 -12.3847 2.00000
8 -10.6298 2.00000
9 -10.3030 2.00000
10 -9.6086 2.00000
11 -9.4711 2.00000
12 -9.1146 2.00000
13 -8.8975 2.00000
14 -8.5655 2.00000
15 -8.3289 2.00000
16 -8.0893 2.00000
17 -7.8257 2.00000
18 -7.3441 2.00000
19 -7.1057 2.00000
20 -6.9713 2.00000
21 -6.7193 2.00000
22 -6.4009 2.00000
23 -6.0685 2.00000
24 -5.2551 2.04698
25 -5.1918 1.89691
26 -1.9077 -0.00000
27 -0.4695 -0.00000
28 0.1750 -0.00000
29 0.4325 0.00000
30 0.6084 0.00000
31 0.7305 0.00000
32 0.8861 0.00000
33 1.2932 0.00000
34 1.3931 0.00000
35 1.5047 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4339 2.00000
2 -23.9523 2.00000
3 -23.3804 2.00000
4 -21.2865 2.00000
5 -14.2279 2.00000
6 -13.2096 2.00000
7 -12.3862 2.00000
8 -10.6240 2.00000
9 -10.3073 2.00000
10 -9.6029 2.00000
11 -9.4733 2.00000
12 -9.1216 2.00000
13 -8.8810 2.00000
14 -8.5667 2.00000
15 -8.3490 2.00000
16 -8.1024 2.00000
17 -7.8338 2.00000
18 -7.3429 2.00000
19 -7.0863 2.00000
20 -6.9392 2.00000
21 -6.7321 2.00000
22 -6.3982 2.00000
23 -6.0487 2.00000
24 -5.2562 2.04823
25 -5.2307 2.00900
26 -1.8915 -0.00000
27 -0.4939 -0.00000
28 0.2114 -0.00000
29 0.4608 0.00000
30 0.6637 0.00000
31 0.8729 0.00000
32 0.9120 0.00000
33 1.1092 0.00000
34 1.3328 0.00000
35 1.4015 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4338 2.00000
2 -23.9523 2.00000
3 -23.3804 2.00000
4 -21.2865 2.00000
5 -14.2279 2.00000
6 -13.2095 2.00000
7 -12.3862 2.00000
8 -10.6248 2.00000
9 -10.3084 2.00000
10 -9.6018 2.00000
11 -9.4722 2.00000
12 -9.1218 2.00000
13 -8.8816 2.00000
14 -8.5651 2.00000
15 -8.3507 2.00000
16 -8.1034 2.00000
17 -7.8332 2.00000
18 -7.3444 2.00000
19 -7.0854 2.00000
20 -6.9369 2.00000
21 -6.7306 2.00000
22 -6.4027 2.00000
23 -6.0451 2.00000
24 -5.2561 2.04818
25 -5.2309 2.00931
26 -1.8943 -0.00000
27 -0.5062 -0.00000
28 0.2066 -0.00000
29 0.4901 0.00000
30 0.5756 0.00000
31 0.9445 0.00000
32 0.9726 0.00000
33 1.1289 0.00000
34 1.2675 0.00000
35 1.3406 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4339 2.00000
2 -23.9523 2.00000
3 -23.3805 2.00000
4 -21.2865 2.00000
5 -14.2284 2.00000
6 -13.2095 2.00000
7 -12.3849 2.00000
8 -10.6289 2.00000
9 -10.3020 2.00000
10 -9.6097 2.00000
11 -9.4724 2.00000
12 -9.1136 2.00000
13 -8.8975 2.00000
14 -8.5659 2.00000
15 -8.3276 2.00000
16 -8.0896 2.00000
17 -7.8261 2.00000
18 -7.3444 2.00000
19 -7.1055 2.00000
20 -6.9727 2.00000
21 -6.7202 2.00000
22 -6.3959 2.00000
23 -6.0717 2.00000
24 -5.2564 2.04844
25 -5.1918 1.89704
26 -1.9063 -0.00000
27 -0.4691 -0.00000
28 0.2205 -0.00000
29 0.5068 0.00000
30 0.6323 0.00000
31 0.8023 0.00000
32 1.0533 0.00000
33 1.1654 0.00000
34 1.2147 0.00000
35 1.3955 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4335 2.00000
2 -23.9519 2.00000
3 -23.3800 2.00000
4 -21.2861 2.00000
5 -14.2278 2.00000
6 -13.2093 2.00000
7 -12.3861 2.00000
8 -10.6237 2.00000
9 -10.3070 2.00000
10 -9.6028 2.00000
11 -9.4730 2.00000
12 -9.1204 2.00000
13 -8.8814 2.00000
14 -8.5651 2.00000
15 -8.3491 2.00000
16 -8.1034 2.00000
17 -7.8334 2.00000
18 -7.3442 2.00000
19 -7.0850 2.00000
20 -6.9378 2.00000
21 -6.7310 2.00000
22 -6.3971 2.00000
23 -6.0481 2.00000
24 -5.2567 2.04880
25 -5.2304 2.00843
26 -1.8927 -0.00000
27 -0.5001 -0.00000
28 0.2784 0.00000
29 0.5042 0.00000
30 0.6331 0.00000
31 0.9542 0.00000
32 1.0324 0.00000
33 1.1358 0.00000
34 1.2685 0.00000
35 1.3986 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
13.703 -16.792 -0.041 -0.018 -0.005 0.052 0.023 0.007
-16.792 20.606 0.052 0.023 0.007 -0.066 -0.029 -0.009
-0.041 0.052 -10.274 0.014 -0.040 12.694 -0.019 0.053
-0.018 0.023 0.014 -10.278 0.063 -0.019 12.700 -0.084
-0.005 0.007 -0.040 0.063 -10.379 0.053 -0.084 12.835
0.052 -0.066 12.694 -0.019 0.053 -15.605 0.026 -0.071
0.023 -0.029 -0.019 12.700 -0.084 0.026 -15.613 0.113
0.007 -0.009 0.053 -0.084 12.835 -0.071 0.113 -15.795
total augmentation occupancy for first ion, spin component: 1
3.039 0.588 0.149 0.060 0.023 0.060 0.025 0.008
0.588 0.144 0.131 0.058 0.015 0.027 0.011 0.003
0.149 0.131 2.275 -0.025 0.081 0.280 -0.018 0.053
0.060 0.058 -0.025 2.309 -0.130 -0.018 0.292 -0.086
0.023 0.015 0.081 -0.130 2.493 0.053 -0.086 0.424
0.060 0.027 0.280 -0.018 0.053 0.039 -0.005 0.015
0.025 0.011 -0.018 0.292 -0.086 -0.005 0.043 -0.024
0.008 0.003 0.053 -0.086 0.424 0.015 -0.024 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -18.65499 1147.79634 -206.45196 -91.75935 -28.96437 -664.05024
Hartree 720.92834 1589.51096 589.94578 -59.33402 -38.56605 -455.15646
E(xc) -201.95972 -201.14784 -201.99500 -0.23891 -0.26279 -0.71065
Local -1280.80431 -3292.98667 -973.90215 145.36176 70.25501 1100.59921
n-local 16.37327 17.84034 20.26561 1.24407 3.21939 1.56170
augment 7.14402 6.08695 6.92594 0.32033 -0.36336 0.85666
Kinetic 742.39116 720.17878 744.42615 5.25925 -1.84535 23.80157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0491772 -5.1880940 -13.2525758 0.8531414 3.4724829 6.9017850
in kB -11.2940318 -8.3122466 -21.2329765 1.3668838 5.5635333 11.0578835
external PRESSURE = -13.6130850 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.181E+03 0.621E+02 0.252E+02 -.197E+03 -.695E+02 0.168E+01 0.163E+02 0.746E+01 -.878E-04 -.750E-03 0.316E-03
-.955E+02 -.399E+02 0.155E+03 0.100E+03 0.361E+02 -.175E+03 -.483E+01 0.313E+01 0.207E+02 0.800E-04 0.189E-03 0.289E-03
0.478E+02 0.410E+02 -.167E+03 -.391E+02 -.403E+02 0.182E+03 -.916E+01 0.141E+01 -.145E+02 0.815E-04 -.420E-03 0.155E-03
0.639E+02 -.140E+03 0.145E+02 -.659E+02 0.156E+03 -.267E+02 0.298E+01 -.177E+02 0.122E+02 -.170E-03 0.444E-03 0.623E-03
0.115E+03 0.144E+03 -.357E+01 -.118E+03 -.145E+03 0.567E+01 0.339E+01 0.157E+00 -.244E+01 0.154E-03 -.490E-03 -.379E-04
-.169E+03 0.633E+02 0.328E+02 0.172E+03 -.664E+02 -.317E+02 -.244E+01 0.396E+01 -.157E+01 -.235E-03 -.921E-04 0.210E-03
0.947E+02 -.687E+02 -.129E+03 -.960E+02 0.698E+02 0.131E+03 0.280E+01 -.111E+01 -.467E+01 -.906E-04 0.309E-03 0.222E-03
-.615E+01 -.138E+03 0.409E+02 0.192E+02 0.141E+03 -.414E+02 -.142E+02 -.144E+01 0.641E+00 0.212E-03 0.577E-04 0.119E-03
0.945E+01 0.418E+02 -.304E+02 -.942E+01 -.447E+02 0.324E+02 -.162E-01 0.252E+01 -.210E+01 -.211E-04 -.794E-04 0.473E-05
0.454E+02 0.149E+02 0.270E+02 -.481E+02 -.149E+02 -.292E+02 0.253E+01 -.250E-01 0.199E+01 0.508E-05 -.762E-04 0.691E-04
-.313E+02 0.265E+02 0.366E+02 0.327E+02 -.281E+02 -.392E+02 -.136E+01 0.159E+01 0.253E+01 0.660E-05 -.967E-04 -.215E-04
-.442E+02 0.432E+01 -.298E+02 0.463E+02 -.392E+01 0.323E+02 -.202E+01 -.365E+00 -.248E+01 0.157E-04 -.692E-05 0.109E-03
0.493E+02 -.655E+01 -.132E+02 -.525E+02 0.664E+01 0.133E+02 0.317E+01 0.116E+00 0.672E-01 -.618E-04 0.684E-05 0.794E-04
-.825E+01 -.176E+02 -.473E+02 0.967E+01 0.185E+02 0.503E+02 -.149E+01 -.831E+00 -.277E+01 -.595E-06 0.718E-04 0.325E-05
0.867E+01 -.184E+02 0.249E+02 -.918E+01 0.185E+02 -.226E+02 -.103E+00 -.192E+00 0.122E+01 0.476E-04 0.929E-04 0.350E-04
-.111E+02 -.278E+02 0.361E+02 0.106E+02 0.284E+02 -.371E+02 -.587E+00 -.133E+01 0.213E+01 0.385E-04 0.100E-03 -.161E-04
-.344E+02 -.314E+02 -.211E+02 0.367E+02 0.332E+02 0.243E+02 -.184E+01 -.171E+01 -.241E+01 0.102E-04 0.641E-04 0.496E-04
0.138E+02 -.332E+02 -.373E+01 -.133E+02 0.329E+02 0.119E+01 0.293E+00 0.121E+00 -.123E+01 0.328E-04 0.940E-04 0.850E-04
-----------------------------------------------------------------------------------------------
0.212E+02 -.462E+01 -.148E+02 0.178E-14 -.497E-13 0.395E-13 -.212E+02 0.462E+01 0.148E+02 0.160E-04 -.581E-03 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70709 2.27535 4.85659 -0.552775 -0.481950 0.078492
5.62452 4.60473 3.83822 -0.284368 -0.681280 0.491319
3.31357 3.57819 6.69003 -0.408883 2.097758 1.029488
3.35569 6.19104 5.66134 0.945434 -1.323994 -0.006506
3.32005 2.28479 5.75123 0.112832 -0.568182 -0.333637
6.03445 3.06033 4.41141 0.205056 0.827055 -0.400700
2.79606 5.17371 6.98455 1.547430 -0.063257 -2.786070
5.11976 6.08658 4.26168 -1.121637 1.276072 0.178788
3.32887 1.13683 6.66922 0.020872 -0.404928 -0.012173
2.16310 2.29263 4.83180 -0.119368 -0.076681 -0.191570
6.65295 2.35168 3.27146 0.060172 0.011235 -0.073185
6.96584 3.23683 5.55068 0.078490 0.038651 0.080140
1.31115 5.13511 6.98245 -0.041294 0.201619 0.127391
3.44327 5.55511 8.25339 -0.077510 0.127852 0.230412
3.44644 8.12603 3.91573 -0.611792 -0.107156 3.516809
5.39794 6.91017 2.91229 -1.052982 -0.794998 1.133880
5.90779 6.76498 5.25802 0.510502 0.144766 0.712122
3.21234 7.96110 5.21048 0.789819 -0.222584 -3.775000
-----------------------------------------------------------------------------------
total drift: -0.004142 0.003199 -0.006277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.4015265039 eV
energy without entropy= -86.4263218832 energy(sigma->0) = -86.40979163
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.989 0.005 4.229
2 1.242 2.947 0.005 4.194
3 1.236 2.973 0.005 4.214
4 1.266 2.774 0.003 4.043
5 0.677 0.982 0.327 1.987
6 0.676 0.957 0.301 1.934
7 0.675 0.894 0.240 1.809
8 0.686 0.832 0.201 1.719
9 0.155 0.001 0.000 0.155
10 0.154 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.111 0.000 0.000 0.111
16 0.136 0.000 0.000 0.136
17 0.156 0.001 0.000 0.156
18 0.094 0.000 0.000 0.094
--------------------------------------------------
tot 9.11 15.36 1.09 25.55
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.820
User time (sec): 163.048
System time (sec): 0.772
Elapsed time (sec): 163.947
Maximum memory used (kb): 894216.
Average memory used (kb): N/A
Minor page faults: 141713
Major page faults: 0
Voluntary context switches: 2718