iterations/neb0_image05_iter171_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 04:27:52
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 0.475 0.237 0.488- 6 1.63 5 1.64
2 0.540 0.495 0.485- 6 1.64 8 1.65
3 0.296 0.361 0.650- 5 1.64 7 1.64
4 0.221 0.587 0.516- 18 0.99 7 1.66
5 0.330 0.225 0.564- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.596 0.342 0.463- 12 1.47 11 1.47 1 1.63 2 1.64
7 0.256 0.519 0.663- 13 1.48 14 1.50 3 1.64 4 1.66
8 0.554 0.652 0.437- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.338 0.115 0.663- 5 1.48
10 0.225 0.203 0.462- 5 1.48
11 0.646 0.327 0.325- 6 1.47
12 0.701 0.314 0.562- 6 1.47
13 0.135 0.527 0.748- 7 1.48
14 0.368 0.592 0.730- 7 1.50
15 0.455 0.729 0.519- 8 1.49
16 0.517 0.666 0.292- 8 1.50
17 0.690 0.706 0.463- 8 1.50
18 0.265 0.675 0.501- 4 0.99
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)
0.474990520 0.236975120 0.488180450
0.540381620 0.494992320 0.484793060
0.296488480 0.360937690 0.649646960
0.221335060 0.587366980 0.515919650
0.330281500 0.225447930 0.564373160
0.596473270 0.342303870 0.462596390
0.255653010 0.519017240 0.663294430
0.553505970 0.652024320 0.437247150
0.337983480 0.115466030 0.662612280
0.225428020 0.203008110 0.462253730
0.646094750 0.326808940 0.324581930
0.700951880 0.314051760 0.561931010
0.134580150 0.527272850 0.748190020
0.368247230 0.591802850 0.729855530
0.455442090 0.728647310 0.518953630
0.517125030 0.665758080 0.292312270
0.690492070 0.706081800 0.463454330
0.264631910 0.674554720 0.500862130
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)
0.47499052 0.23697512 0.48818045
0.54038162 0.49499232 0.48479306
0.29648848 0.36093769 0.64964696
0.22133506 0.58736698 0.51591965
0.33028150 0.22544793 0.56437316
0.59647327 0.34230387 0.46259639
0.25565301 0.51901724 0.66329443
0.55350597 0.65202432 0.43724715
0.33798348 0.11546603 0.66261228
0.22542802 0.20300811 0.46225373
0.64609475 0.32680894 0.32458193
0.70095188 0.31405176 0.56193101
0.13458015 0.52727285 0.74819002
0.36824723 0.59180285 0.72985553
0.45544209 0.72864731 0.51895363
0.51712503 0.66575808 0.29231227
0.69049207 0.70608180 0.46345433
0.26463191 0.67455472 0.50086213
position of ions in cartesian coordinates (Angst):
4.74990520 2.36975120 4.88180450
5.40381620 4.94992320 4.84793060
2.96488480 3.60937690 6.49646960
2.21335060 5.87366980 5.15919650
3.30281500 2.25447930 5.64373160
5.96473270 3.42303870 4.62596390
2.55653010 5.19017240 6.63294430
5.53505970 6.52024320 4.37247150
3.37983480 1.15466030 6.62612280
2.25428020 2.03008110 4.62253730
6.46094750 3.26808940 3.24581930
7.00951880 3.14051760 5.61931010
1.34580150 5.27272850 7.48190020
3.68247230 5.91802850 7.29855530
4.55442090 7.28647310 5.18953630
5.17125030 6.65758080 2.92312270
6.90492070 7.06081800 4.63454330
2.64631910 6.74554720 5.00862130
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4059 (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) : 0.3708469E+03 (-0.1430311E+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 = 1011.75275142
-Hartree energ DENC = -2804.51061148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01587802
eigenvalues EBANDS = -269.24864502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.84691043 eV
energy without entropy = 370.86278846 energy(sigma->0) = 370.85220311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3666070E+03 (-0.3526348E+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 = 1011.75275142
-Hartree energ DENC = -2804.51061148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00456405
eigenvalues EBANDS = -635.87612622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23987132 eV
energy without entropy = 4.23530726 energy(sigma->0) = 4.23834997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9960360E+02 (-0.9927566E+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 = 1011.75275142
-Hartree energ DENC = -2804.51061148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02452361
eigenvalues EBANDS = -735.49969021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36373313 eV
energy without entropy = -95.38825673 energy(sigma->0) = -95.37190766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4627433E+01 (-0.4616058E+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 = 1011.75275142
-Hartree energ DENC = -2804.51061148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02852584
eigenvalues EBANDS = -740.13112502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99116570 eV
energy without entropy = -100.01969154 energy(sigma->0) = -100.00067431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9360210E-01 (-0.9354684E-01)
number of electron 49.9999930 magnetization
augmentation part 2.6622321 magnetization
Broyden mixing:
rms(total) = 0.22291E+01 rms(broyden)= 0.22280E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2804.51061148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02846999
eigenvalues EBANDS = -740.22467127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08476779 eV
energy without entropy = -100.11323779 energy(sigma->0) = -100.09425779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8508646E+01 (-0.3011549E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1072455 magnetization
Broyden mixing:
rms(total) = 0.11776E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
1.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2906.59641908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83505413
PAW double counting = 3120.75469130 -3059.15930331
entropy T*S EENTRO = 0.02296882
eigenvalues EBANDS = -634.82101616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57612168 eV
energy without entropy = -91.59909051 energy(sigma->0) = -91.58377796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8255305E+00 (-0.1824947E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0190549 magnetization
Broyden mixing:
rms(total) = 0.48180E+00 rms(broyden)= 0.48173E+00
rms(prec ) = 0.58864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1306 1.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2933.25511817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93904872
PAW double counting = 4786.09827112 -4724.62560772
entropy T*S EENTRO = 0.02558092
eigenvalues EBANDS = -609.32066861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75059114 eV
energy without entropy = -90.77617205 energy(sigma->0) = -90.75911811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3791598E+00 (-0.5374521E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0421025 magnetization
Broyden mixing:
rms(total) = 0.17073E+00 rms(broyden)= 0.17072E+00
rms(prec ) = 0.23287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2096 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2948.53521490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15934422
PAW double counting = 5504.87421253 -5443.40815313
entropy T*S EENTRO = 0.02532967
eigenvalues EBANDS = -594.87485232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37143132 eV
energy without entropy = -90.39676099 energy(sigma->0) = -90.37987454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8904548E-01 (-0.1441404E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0458206 magnetization
Broyden mixing:
rms(total) = 0.44860E-01 rms(broyden)= 0.44834E-01
rms(prec ) = 0.89356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.3042 1.1333 1.1333 1.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2964.83913943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18305397
PAW double counting = 5827.77200648 -5766.36581511
entropy T*S EENTRO = 0.02517671
eigenvalues EBANDS = -579.44557107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28238584 eV
energy without entropy = -90.30756255 energy(sigma->0) = -90.29077807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7587909E-02 (-0.3673136E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0359334 magnetization
Broyden mixing:
rms(total) = 0.31272E-01 rms(broyden)= 0.31254E-01
rms(prec ) = 0.58549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.1023 2.1023 1.0852 1.0852 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2972.51011272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48924454
PAW double counting = 5853.96141123 -5792.56621622
entropy T*S EENTRO = 0.02539306
eigenvalues EBANDS = -572.06242044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27479793 eV
energy without entropy = -90.30019099 energy(sigma->0) = -90.28326228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1954581E-02 (-0.5983018E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0355359 magnetization
Broyden mixing:
rms(total) = 0.18593E-01 rms(broyden)= 0.18589E-01
rms(prec ) = 0.40565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.5342 2.1950 0.9654 0.9654 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2974.62643918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51159727
PAW double counting = 5821.40646912 -5759.98897381
entropy T*S EENTRO = 0.02534858
eigenvalues EBANDS = -569.99265710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27675251 eV
energy without entropy = -90.30210109 energy(sigma->0) = -90.28520204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2411563E-02 (-0.6023173E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0401254 magnetization
Broyden mixing:
rms(total) = 0.10492E-01 rms(broyden)= 0.10483E-01
rms(prec ) = 0.25073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.6391 2.6391 1.0919 1.0798 1.0798 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2977.07743234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55834198
PAW double counting = 5802.99424498 -5741.55725070
entropy T*S EENTRO = 0.02523877
eigenvalues EBANDS = -567.61020938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27916407 eV
energy without entropy = -90.30440285 energy(sigma->0) = -90.28757700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3200519E-02 (-0.9612619E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0402989 magnetization
Broyden mixing:
rms(total) = 0.82958E-02 rms(broyden)= 0.82953E-02
rms(prec ) = 0.16456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
3.6532 2.4522 2.0616 0.9631 0.9943 0.9943 1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2978.85852610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57568837
PAW double counting = 5784.45387116 -5723.00957177
entropy T*S EENTRO = 0.02525148
eigenvalues EBANDS = -565.85698034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28236459 eV
energy without entropy = -90.30761607 energy(sigma->0) = -90.29078175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3571609E-02 (-0.1438900E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0386066 magnetization
Broyden mixing:
rms(total) = 0.36920E-02 rms(broyden)= 0.36889E-02
rms(prec ) = 0.79532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
4.9400 2.7112 2.2087 1.1842 1.0044 1.0359 1.0359 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.60123257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61280279
PAW double counting = 5796.52012211 -5735.07751830
entropy T*S EENTRO = 0.02526534
eigenvalues EBANDS = -564.15327819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28593620 eV
energy without entropy = -90.31120154 energy(sigma->0) = -90.29435798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3123822E-02 (-0.3509935E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0383971 magnetization
Broyden mixing:
rms(total) = 0.29936E-02 rms(broyden)= 0.29930E-02
rms(prec ) = 0.49456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
5.3750 2.6804 2.4004 1.5437 1.0422 1.0422 1.0133 1.0133 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.87815088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60372640
PAW double counting = 5794.24282960 -5732.80063799
entropy T*S EENTRO = 0.02524639
eigenvalues EBANDS = -563.86997616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28906002 eV
energy without entropy = -90.31430641 energy(sigma->0) = -90.29747549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1879939E-02 (-0.3154843E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0391182 magnetization
Broyden mixing:
rms(total) = 0.16903E-02 rms(broyden)= 0.16887E-02
rms(prec ) = 0.27272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
6.5478 3.0304 2.4692 1.9286 1.0502 1.0502 1.1017 1.1017 0.9215 0.9760
0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2981.00501253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60122982
PAW double counting = 5794.13781193 -5732.69448417
entropy T*S EENTRO = 0.02523327
eigenvalues EBANDS = -563.74362091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29093996 eV
energy without entropy = -90.31617323 energy(sigma->0) = -90.29935105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5832554E-03 (-0.4458118E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0391351 magnetization
Broyden mixing:
rms(total) = 0.12683E-02 rms(broyden)= 0.12681E-02
rms(prec ) = 0.18081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
6.7941 3.3169 2.5504 2.5504 1.0793 1.0793 1.3149 1.1550 1.1550 1.0113
1.0113 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.99633163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59839608
PAW double counting = 5794.54430108 -5733.10080833
entropy T*S EENTRO = 0.02524016
eigenvalues EBANDS = -563.75022319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29152322 eV
energy without entropy = -90.31676337 energy(sigma->0) = -90.29993660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4075049E-03 (-0.9346467E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0390413 magnetization
Broyden mixing:
rms(total) = 0.87273E-03 rms(broyden)= 0.87171E-03
rms(prec ) = 0.11429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.3388 4.0550 2.6060 2.3687 1.6396 1.0863 1.0863 1.0219 1.0219 1.0009
1.0009 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.94883095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59562121
PAW double counting = 5794.46868428 -5733.02446924
entropy T*S EENTRO = 0.02524946
eigenvalues EBANDS = -563.79608809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29193072 eV
energy without entropy = -90.31718018 energy(sigma->0) = -90.30034721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2917500E-04 (-0.5043491E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0389790 magnetization
Broyden mixing:
rms(total) = 0.58866E-03 rms(broyden)= 0.58860E-03
rms(prec ) = 0.78381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.3960 4.1673 2.6432 2.3660 1.7334 1.1714 1.1714 1.0331 1.0331 1.0081
1.0081 0.9068 0.9068 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.96527974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59684741
PAW double counting = 5795.00081465 -5733.55698636
entropy T*S EENTRO = 0.02524654
eigenvalues EBANDS = -563.78050500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29195990 eV
energy without entropy = -90.31720644 energy(sigma->0) = -90.30037541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.4664506E-04 (-0.1582019E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0388756 magnetization
Broyden mixing:
rms(total) = 0.38294E-03 rms(broyden)= 0.38211E-03
rms(prec ) = 0.51934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.4830 4.3148 2.5060 2.5060 1.8079 1.0897 1.0897 0.9832 0.9024 0.9958
0.9958 1.0336 1.0336 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.96636403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59730743
PAW double counting = 5794.82516477 -5733.38152981
entropy T*S EENTRO = 0.02524244
eigenvalues EBANDS = -563.77972996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29200654 eV
energy without entropy = -90.31724898 energy(sigma->0) = -90.30042069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2396715E-04 (-0.3044629E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0389089 magnetization
Broyden mixing:
rms(total) = 0.35514E-03 rms(broyden)= 0.35510E-03
rms(prec ) = 0.45995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.7487 4.6147 2.7325 2.5000 2.1516 1.5391 1.0269 1.0269 1.0390 1.0390
1.0370 1.0370 0.9330 0.9330 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.95962011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59701296
PAW double counting = 5794.71002687 -5733.26633726
entropy T*S EENTRO = 0.02524214
eigenvalues EBANDS = -563.78625773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29203051 eV
energy without entropy = -90.31727265 energy(sigma->0) = -90.30044456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1206117E-04 (-0.2394797E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0389058 magnetization
Broyden mixing:
rms(total) = 0.22253E-03 rms(broyden)= 0.22243E-03
rms(prec ) = 0.28538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
7.7992 4.6732 2.8647 2.5526 1.9947 1.6340 0.9566 0.9566 1.1415 1.1415
1.0532 1.0532 1.0059 1.0059 0.9202 0.9202 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.96170284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59725336
PAW double counting = 5794.77633301 -5733.33272513
entropy T*S EENTRO = 0.02524292
eigenvalues EBANDS = -563.78434650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29204257 eV
energy without entropy = -90.31728549 energy(sigma->0) = -90.30045688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1834362E-05 (-0.1016328E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0389058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1011.75275142
-Hartree energ DENC = -2980.96169049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59716812
PAW double counting = 5794.72214849 -5733.27852775
entropy T*S EENTRO = 0.02524439
eigenvalues EBANDS = -563.78428979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29204440 eV
energy without entropy = -90.31728880 energy(sigma->0) = -90.30045920
--------------------------------------------------------------------------------------------------------
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 -79.6810 2 -79.7642 3 -79.6391 4 -79.5463 5 -93.0749
6 -93.0557 7 -92.9027 8 -92.9406 9 -39.6824 10 -39.7044
11 -39.7053 12 -39.6444 13 -39.4180 14 -39.4717 15 -40.0423
16 -39.8087 17 -39.8794 18 -43.7195
E-fermi : -5.7161 XC(G=0): -2.6197 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2523 2.00000
2 -23.9680 2.00000
3 -23.6869 2.00000
4 -23.3693 2.00000
5 -14.0635 2.00000
6 -13.4253 2.00000
7 -12.5175 2.00000
8 -11.4555 2.00000
9 -10.6118 2.00000
10 -9.8050 2.00000
11 -9.7295 2.00000
12 -9.3174 2.00000
13 -8.8926 2.00000
14 -8.7964 2.00000
15 -8.5001 2.00000
16 -8.0209 2.00000
17 -7.9221 2.00000
18 -7.7383 2.00000
19 -7.1885 2.00000
20 -7.0003 2.00000
21 -6.7773 2.00000
22 -6.6295 2.00000
23 -6.3601 2.00005
24 -5.9898 2.06570
25 -5.8600 1.93299
26 -0.0654 0.00000
27 0.0425 0.00000
28 0.4458 0.00000
29 0.6365 0.00000
30 0.8633 0.00000
31 1.3048 0.00000
32 1.4068 0.00000
33 1.5000 0.00000
34 1.5800 0.00000
35 1.7265 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2528 2.00000
2 -23.9685 2.00000
3 -23.6874 2.00000
4 -23.3698 2.00000
5 -14.0638 2.00000
6 -13.4256 2.00000
7 -12.5181 2.00000
8 -11.4556 2.00000
9 -10.6119 2.00000
10 -9.8053 2.00000
11 -9.7289 2.00000
12 -9.3190 2.00000
13 -8.8930 2.00000
14 -8.7984 2.00000
15 -8.4998 2.00000
16 -8.0201 2.00000
17 -7.9232 2.00000
18 -7.7379 2.00000
19 -7.1897 2.00000
20 -7.0016 2.00000
21 -6.7764 2.00000
22 -6.6344 2.00000
23 -6.3604 2.00005
24 -5.9889 2.06600
25 -5.8642 1.94648
26 0.0045 0.00000
27 0.2479 0.00000
28 0.4278 0.00000
29 0.6161 0.00000
30 0.8727 0.00000
31 0.9786 0.00000
32 1.2844 0.00000
33 1.4528 0.00000
34 1.5240 0.00000
35 1.6719 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2528 2.00000
2 -23.9685 2.00000
3 -23.6873 2.00000
4 -23.3698 2.00000
5 -14.0630 2.00000
6 -13.4258 2.00000
7 -12.5198 2.00000
8 -11.4564 2.00000
9 -10.6069 2.00000
10 -9.8038 2.00000
11 -9.7376 2.00000
12 -9.3172 2.00000
13 -8.8912 2.00000
14 -8.7953 2.00000
15 -8.5023 2.00000
16 -8.0171 2.00000
17 -7.9295 2.00000
18 -7.7400 2.00000
19 -7.1884 2.00000
20 -6.9973 2.00000
21 -6.7802 2.00000
22 -6.6259 2.00000
23 -6.3649 2.00004
24 -5.9903 2.06554
25 -5.8567 1.92201
26 -0.0152 0.00000
27 0.0912 0.00000
28 0.5580 0.00000
29 0.5974 0.00000
30 0.7444 0.00000
31 1.0450 0.00000
32 1.3653 0.00000
33 1.3914 0.00000
34 1.5863 0.00000
35 1.8029 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2527 2.00000
2 -23.9686 2.00000
3 -23.6874 2.00000
4 -23.3698 2.00000
5 -14.0637 2.00000
6 -13.4256 2.00000
7 -12.5179 2.00000
8 -11.4561 2.00000
9 -10.6120 2.00000
10 -9.8056 2.00000
11 -9.7298 2.00000
12 -9.3178 2.00000
13 -8.8929 2.00000
14 -8.7969 2.00000
15 -8.5009 2.00000
16 -8.0213 2.00000
17 -7.9224 2.00000
18 -7.7390 2.00000
19 -7.1883 2.00000
20 -7.0014 2.00000
21 -6.7782 2.00000
22 -6.6301 2.00000
23 -6.3613 2.00005
24 -5.9902 2.06557
25 -5.8609 1.93604
26 -0.0588 0.00000
27 0.0942 0.00000
28 0.5896 0.00000
29 0.6490 0.00000
30 0.7282 0.00000
31 1.1648 0.00000
32 1.2700 0.00000
33 1.4706 0.00000
34 1.6660 0.00000
35 1.7230 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2527 2.00000
2 -23.9686 2.00000
3 -23.6874 2.00000
4 -23.3697 2.00000
5 -14.0629 2.00000
6 -13.4259 2.00000
7 -12.5200 2.00000
8 -11.4559 2.00000
9 -10.6067 2.00000
10 -9.8035 2.00000
11 -9.7367 2.00000
12 -9.3186 2.00000
13 -8.8911 2.00000
14 -8.7968 2.00000
15 -8.5015 2.00000
16 -8.0157 2.00000
17 -7.9301 2.00000
18 -7.7388 2.00000
19 -7.1889 2.00000
20 -6.9979 2.00000
21 -6.7785 2.00000
22 -6.6302 2.00000
23 -6.3646 2.00005
24 -5.9886 2.06609
25 -5.8598 1.93256
26 0.0715 0.00000
27 0.2662 0.00000
28 0.4658 0.00000
29 0.6787 0.00000
30 0.7809 0.00000
31 0.9340 0.00000
32 1.2724 0.00000
33 1.3093 0.00000
34 1.4619 0.00000
35 1.5846 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2528 2.00000
2 -23.9685 2.00000
3 -23.6872 2.00000
4 -23.3697 2.00000
5 -14.0630 2.00000
6 -13.4258 2.00000
7 -12.5198 2.00000
8 -11.4562 2.00000
9 -10.6068 2.00000
10 -9.8040 2.00000
11 -9.7375 2.00000
12 -9.3172 2.00000
13 -8.8912 2.00000
14 -8.7952 2.00000
15 -8.5027 2.00000
16 -8.0168 2.00000
17 -7.9294 2.00000
18 -7.7399 2.00000
19 -7.1875 2.00000
20 -6.9976 2.00000
21 -6.7803 2.00000
22 -6.6260 2.00000
23 -6.3653 2.00004
24 -5.9900 2.06564
25 -5.8568 1.92222
26 -0.0103 0.00000
27 0.1117 0.00000
28 0.5741 0.00000
29 0.6956 0.00000
30 0.8513 0.00000
31 1.0359 0.00000
32 1.2135 0.00000
33 1.3223 0.00000
34 1.4780 0.00000
35 1.5913 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2528 2.00000
2 -23.9684 2.00000
3 -23.6874 2.00000
4 -23.3697 2.00000
5 -14.0638 2.00000
6 -13.4257 2.00000
7 -12.5181 2.00000
8 -11.4556 2.00000
9 -10.6117 2.00000
10 -9.8054 2.00000
11 -9.7289 2.00000
12 -9.3192 2.00000
13 -8.8928 2.00000
14 -8.7984 2.00000
15 -8.5000 2.00000
16 -8.0200 2.00000
17 -7.9233 2.00000
18 -7.7377 2.00000
19 -7.1886 2.00000
20 -7.0020 2.00000
21 -6.7765 2.00000
22 -6.6343 2.00000
23 -6.3607 2.00005
24 -5.9881 2.06626
25 -5.8644 1.94730
26 0.0070 0.00000
27 0.2660 0.00000
28 0.5198 0.00000
29 0.7267 0.00000
30 0.8680 0.00000
31 0.9428 0.00000
32 1.1477 0.00000
33 1.3706 0.00000
34 1.4770 0.00000
35 1.6332 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2524 2.00000
2 -23.9682 2.00000
3 -23.6869 2.00000
4 -23.3693 2.00000
5 -14.0628 2.00000
6 -13.4257 2.00000
7 -12.5197 2.00000
8 -11.4555 2.00000
9 -10.6062 2.00000
10 -9.8034 2.00000
11 -9.7364 2.00000
12 -9.3183 2.00000
13 -8.8906 2.00000
14 -8.7965 2.00000
15 -8.5012 2.00000
16 -8.0150 2.00000
17 -7.9297 2.00000
18 -7.7383 2.00000
19 -7.1873 2.00000
20 -6.9975 2.00000
21 -6.7780 2.00000
22 -6.6295 2.00000
23 -6.3647 2.00004
24 -5.9873 2.06650
25 -5.8599 1.93270
26 0.0830 0.00000
27 0.2521 0.00000
28 0.4958 0.00000
29 0.7064 0.00000
30 0.9677 0.00000
31 1.0599 0.00000
32 1.1417 0.00000
33 1.2234 0.00000
34 1.3604 0.00000
35 1.5974 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
13.677 -16.758 -0.045 -0.023 0.009 0.057 0.029 -0.012
-16.758 20.562 0.057 0.029 -0.012 -0.073 -0.037 0.015
-0.045 0.057 -10.260 0.012 -0.050 12.675 -0.016 0.067
-0.023 0.029 0.012 -10.236 0.051 -0.016 12.642 -0.068
0.009 -0.012 -0.050 0.051 -10.342 0.067 -0.068 12.784
0.057 -0.073 12.675 -0.016 0.067 -15.577 0.021 -0.091
0.029 -0.037 -0.016 12.642 -0.068 0.021 -15.533 0.091
-0.012 0.015 0.067 -0.068 12.784 -0.091 0.091 -15.724
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.162 0.082 -0.032 0.065 0.033 -0.013
0.581 0.143 0.146 0.074 -0.031 0.030 0.015 -0.006
0.162 0.146 2.303 -0.026 0.106 0.302 -0.016 0.070
0.082 0.074 -0.026 2.282 -0.095 -0.016 0.275 -0.068
-0.032 -0.031 0.106 -0.095 2.473 0.069 -0.068 0.415
0.065 0.030 0.302 -0.016 0.069 0.044 -0.005 0.020
0.033 0.015 -0.016 0.275 -0.068 -0.005 0.038 -0.019
-0.013 -0.006 0.070 -0.068 0.415 0.020 -0.019 0.078
------------------------ 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 436.94850 1156.05541 -581.25323 -39.40715 -113.84900 -468.02832
Hartree 1156.68720 1529.51679 294.75119 -46.71906 -73.11222 -332.30242
E(xc) -204.46488 -203.49416 -204.75455 0.12075 -0.07613 -0.28799
Local -2183.11438 -3225.39256 -310.91957 92.87849 181.83023 790.23490
n-local 17.03659 16.61234 17.36000 0.32642 -1.22544 0.05897
augment 7.78561 5.71817 8.06031 -0.50697 0.41627 0.34373
Kinetic 760.11079 711.08890 766.85458 -6.42959 5.90262 9.36317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4775156 -2.3620574 -2.3682043 0.2628909 -0.1136662 -0.6179648
in kB -2.3672420 -3.7844348 -3.7942832 0.4211979 -0.1821134 -0.9900891
external PRESSURE = -3.3153200 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
-----------------------------------------------------------------------------------------------
-.584E+02 0.193E+03 0.798E+02 0.621E+02 -.212E+03 -.892E+02 -.400E+01 0.183E+02 0.933E+01 0.169E-03 -.482E-03 -.137E-03
-.818E+02 -.709E+02 0.478E+01 0.682E+02 0.696E+02 0.902E+01 0.138E+02 0.146E+01 -.138E+02 -.266E-03 -.531E-04 0.294E-03
0.811E+02 0.683E+02 -.162E+03 -.798E+02 -.728E+02 0.176E+03 -.148E+01 0.452E+01 -.148E+02 0.304E-04 -.377E-03 0.453E-03
0.161E+03 -.909E+02 0.112E+03 -.184E+03 0.706E+02 -.134E+03 0.238E+02 0.208E+02 0.220E+02 -.260E-03 -.361E-03 -.553E-04
0.960E+02 0.157E+03 -.538E+01 -.981E+02 -.160E+03 0.553E+01 0.207E+01 0.266E+01 -.235E-01 0.274E-03 -.654E-04 0.721E-04
-.170E+03 0.564E+02 0.576E+02 0.173E+03 -.575E+02 -.581E+02 -.340E+01 0.122E+01 0.533E+00 -.286E-03 -.126E-03 0.108E-03
0.607E+02 -.793E+02 -.146E+03 -.613E+02 0.825E+02 0.149E+03 0.667E+00 -.302E+01 -.291E+01 -.264E-04 -.384E-04 0.127E-04
-.582E+02 -.147E+03 0.610E+02 0.584E+02 0.150E+03 -.620E+02 -.143E+00 -.278E+01 0.826E+00 -.808E-04 -.640E-04 0.808E-04
0.574E+01 0.421E+02 -.318E+02 -.556E+01 -.447E+02 0.340E+02 -.173E+00 0.239E+01 -.218E+01 0.129E-04 -.726E-04 0.640E-04
0.393E+02 0.232E+02 0.311E+02 -.417E+02 -.237E+02 -.334E+02 0.227E+01 0.468E+00 0.222E+01 0.120E-04 -.256E-04 -.840E-05
-.282E+02 0.119E+02 0.467E+02 0.294E+02 -.123E+02 -.500E+02 -.109E+01 0.356E+00 0.304E+01 0.103E-04 -.441E-04 -.485E-04
-.449E+02 0.148E+02 -.253E+02 0.476E+02 -.155E+02 0.277E+02 -.232E+01 0.649E+00 -.223E+01 0.147E-04 -.924E-05 0.343E-04
0.392E+02 -.950E+01 -.372E+02 -.419E+02 0.961E+01 0.391E+02 0.261E+01 -.204E+00 -.184E+01 -.233E-04 -.340E-06 0.656E-04
-.202E+02 -.292E+02 -.416E+02 0.225E+02 0.306E+02 0.429E+02 -.232E+01 -.148E+01 -.140E+01 0.165E-04 0.556E-04 0.664E-04
0.485E+01 -.397E+02 -.123E+02 -.677E+01 0.414E+02 0.141E+02 0.192E+01 -.159E+01 -.174E+01 -.203E-04 0.826E-04 0.383E-04
0.687E+00 -.178E+02 0.449E+02 -.134E+01 0.181E+02 -.477E+02 0.760E+00 -.273E+00 0.296E+01 -.157E-04 0.464E-04 -.619E-04
-.372E+02 -.253E+02 -.818E+00 0.400E+02 0.264E+02 0.133E+01 -.284E+01 -.113E+01 -.554E+00 -.171E-04 0.246E-04 -.227E-06
-.164E+02 -.928E+02 0.233E+02 0.195E+02 0.992E+02 -.247E+02 -.333E+01 -.697E+01 0.141E+01 -.342E-04 -.105E-03 0.378E-04
-----------------------------------------------------------------------------------------------
-.267E+02 -.354E+02 -.836E+00 0.568E-13 0.568E-13 0.462E-13 0.268E+02 0.354E+02 0.833E+00 -.490E-03 -.161E-02 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74991 2.36975 4.88180 -0.256324 -0.217576 -0.072949
5.40382 4.94992 4.84793 0.150320 0.138306 -0.016904
2.96488 3.60938 6.49647 -0.159952 0.052380 -0.078315
2.21335 5.87367 5.15920 0.216544 0.443489 0.003957
3.30281 2.25448 5.64373 -0.033225 0.154780 0.122024
5.96473 3.42304 4.62596 0.074023 0.116437 0.009582
2.55653 5.19017 6.63294 0.095390 0.154797 0.210910
5.53506 6.52024 4.37247 -0.018368 -0.004468 -0.162617
3.37983 1.15466 6.62612 0.005804 -0.201520 0.062857
2.25428 2.03008 4.62254 -0.103424 -0.052135 -0.097252
6.46095 3.26809 3.24582 0.061914 -0.039656 -0.241344
7.00952 3.14052 5.61931 0.308170 0.002904 0.202410
1.34580 5.27273 7.48190 -0.134277 -0.097081 0.039753
3.68247 5.91803 7.29856 -0.033168 -0.031874 -0.086446
4.55442 7.28647 5.18954 0.001152 0.172313 0.017129
5.17125 6.65758 2.92312 0.102847 0.014251 0.125153
6.90492 7.06082 4.63454 -0.061282 -0.044826 -0.046800
2.64632 6.74555 5.00862 -0.216144 -0.560523 0.008850
-----------------------------------------------------------------------------------
total drift: 0.012058 -0.012557 -0.002593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2920444049 eV
energy without entropy= -90.3172887957 energy(sigma->0) = -90.30045920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.224
2 1.235 2.975 0.005 4.215
3 1.233 2.983 0.004 4.220
4 1.247 2.934 0.010 4.191
5 0.673 0.964 0.313 1.951
6 0.675 0.975 0.317 1.968
7 0.673 0.961 0.300 1.934
8 0.687 0.977 0.204 1.868
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.155 0.001 0.000 0.156
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.18 15.76 1.16 26.10
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): 161.363
User time (sec): 160.571
System time (sec): 0.792
Elapsed time (sec): 161.521
Maximum memory used (kb): 891372.
Average memory used (kb): N/A
Minor page faults: 150931
Major page faults: 0
Voluntary context switches: 3128