iterations/neb0_image06_iter139_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 02:58:03
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 0.230 0.486- 5 1.64 6 1.65
2 0.572 0.479 0.430- 8 1.62 6 1.63
3 0.314 0.353 0.671- 7 1.64 5 1.66
4 0.337 0.568 0.513- 7 1.66 8 1.72
5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.604 0.320 0.450- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.287 0.514 0.662- 14 1.50 13 1.50 3 1.64 4 1.66
8 0.488 0.617 0.447- 17 1.49 16 1.49 2 1.62 4 1.72
9 0.332 0.105 0.659- 5 1.48
10 0.217 0.220 0.473- 5 1.49
11 0.659 0.268 0.323- 6 1.48
12 0.703 0.314 0.560- 6 1.49
13 0.141 0.536 0.688- 7 1.50
14 0.368 0.586 0.765- 7 1.50
15 0.392 0.808 0.492- 18 0.77
16 0.476 0.671 0.309- 8 1.49
17 0.587 0.697 0.524- 8 1.49
18 0.331 0.765 0.510- 15 0.77
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)
0.470952930 0.229718600 0.486084000
0.572240400 0.478508240 0.430413450
0.314155920 0.353219500 0.671016830
0.336946070 0.568461250 0.512808450
0.330128600 0.222683970 0.569864540
0.604027590 0.320022340 0.449961910
0.286695590 0.514430910 0.661796350
0.488472200 0.616586930 0.447149890
0.331524210 0.104828880 0.659325470
0.217197460 0.219742840 0.472782870
0.658511550 0.267738860 0.322524500
0.703435810 0.313813580 0.560486650
0.140906000 0.536249020 0.687927730
0.368269910 0.585807760 0.764799110
0.392132440 0.807546130 0.491574080
0.476024730 0.671265410 0.309238270
0.587123180 0.697309400 0.523570970
0.331341450 0.764584250 0.509732920
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)
0.47095293 0.22971860 0.48608400
0.57224040 0.47850824 0.43041345
0.31415592 0.35321950 0.67101683
0.33694607 0.56846125 0.51280845
0.33012860 0.22268397 0.56986454
0.60402759 0.32002234 0.44996191
0.28669559 0.51443091 0.66179635
0.48847220 0.61658693 0.44714989
0.33152421 0.10482888 0.65932547
0.21719746 0.21974284 0.47278287
0.65851155 0.26773886 0.32252450
0.70343581 0.31381358 0.56048665
0.14090600 0.53624902 0.68792773
0.36826991 0.58580776 0.76479911
0.39213244 0.80754613 0.49157408
0.47602473 0.67126541 0.30923827
0.58712318 0.69730940 0.52357097
0.33134145 0.76458425 0.50973292
position of ions in cartesian coordinates (Angst):
4.70952930 2.29718600 4.86084000
5.72240400 4.78508240 4.30413450
3.14155920 3.53219500 6.71016830
3.36946070 5.68461250 5.12808450
3.30128600 2.22683970 5.69864540
6.04027590 3.20022340 4.49961910
2.86695590 5.14430910 6.61796350
4.88472200 6.16586930 4.47149890
3.31524210 1.04828880 6.59325470
2.17197460 2.19742840 4.72782870
6.58511550 2.67738860 3.22524500
7.03435810 3.13813580 5.60486650
1.40906000 5.36249020 6.87927730
3.68269910 5.85807760 7.64799110
3.92132440 8.07546130 4.91574080
4.76024730 6.71265410 3.09238270
5.87123180 6.97309400 5.23570970
3.31341450 7.64584250 5.09732920
--------------------------------------------------------------------------------------------------------
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 : 640
total energy-change (2. order) : 0.3712176E+03 (-0.1434151E+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 = 1139.31440203
-Hartree energ DENC = -2930.86609915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49162542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01598166
eigenvalues EBANDS = -270.43120067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.21756396 eV
energy without entropy = 371.23354562 energy(sigma->0) = 371.22289118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676537E+03 (-0.3554319E+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 = 1139.31440203
-Hartree energ DENC = -2930.86609915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49162542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197378
eigenvalues EBANDS = -638.10283193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56388814 eV
energy without entropy = 3.56191436 energy(sigma->0) = 3.56323021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9951555E+02 (-0.9918924E+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 = 1139.31440203
-Hartree energ DENC = -2930.86609915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49162542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01934190
eigenvalues EBANDS = -737.63575254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95166435 eV
energy without entropy = -95.97100625 energy(sigma->0) = -95.95811165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4388749E+01 (-0.4375988E+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 = 1139.31440203
-Hartree energ DENC = -2930.86609915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49162542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543849
eigenvalues EBANDS = -742.03059844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34041366 eV
energy without entropy = -100.36585215 energy(sigma->0) = -100.34889316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8710891E-01 (-0.8707183E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6892778 magnetization
Broyden mixing:
rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01
rms(prec ) = 0.27524E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -2930.86609915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49162542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02515815
eigenvalues EBANDS = -742.11742701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42752257 eV
energy without entropy = -100.45268072 energy(sigma->0) = -100.43590862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8523305E+01 (-0.3055666E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1215435 magnetization
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3032.40026894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19796394
PAW double counting = 3133.70477180 -3072.07008132
entropy T*S EENTRO = 0.02209418
eigenvalues EBANDS = -637.30825041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.90421752 eV
energy without entropy = -91.92631170 energy(sigma->0) = -91.91158225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8200456E+00 (-0.1712717E+00)
number of electron 50.0000063 magnetization
augmentation part 2.0332653 magnetization
Broyden mixing:
rms(total) = 0.48149E+00 rms(broyden)= 0.48142E+00
rms(prec ) = 0.58672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1220 1.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3058.92601884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29469868
PAW double counting = 4809.98032612 -4748.45995292
entropy T*S EENTRO = 0.01910783
eigenvalues EBANDS = -611.94188604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08417195 eV
energy without entropy = -91.10327978 energy(sigma->0) = -91.09054123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789748E+00 (-0.5479151E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0558452 magnetization
Broyden mixing:
rms(total) = 0.16584E+00 rms(broyden)= 0.16582E+00
rms(prec ) = 0.22730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1856 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3074.58391086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54061501
PAW double counting = 5548.54596765 -5487.02495034
entropy T*S EENTRO = 0.01580287
eigenvalues EBANDS = -597.14827469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70519714 eV
energy without entropy = -90.72100001 energy(sigma->0) = -90.71046476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8961368E-01 (-0.1306480E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0564416 magnetization
Broyden mixing:
rms(total) = 0.42563E-01 rms(broyden)= 0.42540E-01
rms(prec ) = 0.87133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.3837 1.0878 1.0878 1.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3091.01996880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55329726
PAW double counting = 5843.71989053 -5782.25564055
entropy T*S EENTRO = 0.01385054
eigenvalues EBANDS = -581.57656569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61558346 eV
energy without entropy = -90.62943401 energy(sigma->0) = -90.62020031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1004745E-01 (-0.3783093E-02)
number of electron 50.0000063 magnetization
augmentation part 2.0478740 magnetization
Broyden mixing:
rms(total) = 0.28827E-01 rms(broyden)= 0.28816E-01
rms(prec ) = 0.54468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
2.4793 2.4793 0.9481 1.1420 1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3099.96173997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90330804
PAW double counting = 5857.88724599 -5796.43250671
entropy T*S EENTRO = 0.01298547
eigenvalues EBANDS = -572.96438206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60553602 eV
energy without entropy = -90.61852149 energy(sigma->0) = -90.60986451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3810707E-02 (-0.9494086E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0532542 magnetization
Broyden mixing:
rms(total) = 0.14270E-01 rms(broyden)= 0.14263E-01
rms(prec ) = 0.30522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
2.6518 2.1380 0.9828 1.3205 1.1637 1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3102.57071160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87139959
PAW double counting = 5779.17851757 -5717.68307896
entropy T*S EENTRO = 0.01275418
eigenvalues EBANDS = -570.36778071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60934672 eV
energy without entropy = -90.62210090 energy(sigma->0) = -90.61359811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2306655E-02 (-0.1875997E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0521602 magnetization
Broyden mixing:
rms(total) = 0.92907E-02 rms(broyden)= 0.92897E-02
rms(prec ) = 0.20768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
3.3262 2.6374 1.7844 0.9922 1.0931 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3104.92467870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95508837
PAW double counting = 5797.04137539 -5735.54624202
entropy T*S EENTRO = 0.01261621
eigenvalues EBANDS = -568.09936586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61165338 eV
energy without entropy = -90.62426959 energy(sigma->0) = -90.61585878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4323654E-02 (-0.1613466E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0528648 magnetization
Broyden mixing:
rms(total) = 0.68648E-02 rms(broyden)= 0.68631E-02
rms(prec ) = 0.11829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
3.6650 2.3726 2.3726 0.9411 1.1221 1.1221 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3106.71493639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95707037
PAW double counting = 5786.06107668 -5724.55513486
entropy T*S EENTRO = 0.01247060
eigenvalues EBANDS = -566.32607665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61597703 eV
energy without entropy = -90.62844763 energy(sigma->0) = -90.62013390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2462947E-02 (-0.6339649E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0514015 magnetization
Broyden mixing:
rms(total) = 0.27776E-02 rms(broyden)= 0.27748E-02
rms(prec ) = 0.65011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
5.0709 2.6403 2.3432 0.9110 1.0974 1.1678 1.1678 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.65663665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98725601
PAW double counting = 5798.58950237 -5737.08869282
entropy T*S EENTRO = 0.01248739
eigenvalues EBANDS = -565.41190951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61843998 eV
energy without entropy = -90.63092737 energy(sigma->0) = -90.62260244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2802787E-02 (-0.3648091E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0508327 magnetization
Broyden mixing:
rms(total) = 0.31229E-02 rms(broyden)= 0.31216E-02
rms(prec ) = 0.46823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
5.8319 2.7357 2.3307 1.8393 1.0904 1.0904 0.9387 0.9387 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.97304411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98425627
PAW double counting = 5799.95108634 -5738.45141243
entropy T*S EENTRO = 0.01253347
eigenvalues EBANDS = -565.09421553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62124277 eV
energy without entropy = -90.63377623 energy(sigma->0) = -90.62542059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1274941E-02 (-0.1141558E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0512856 magnetization
Broyden mixing:
rms(total) = 0.13313E-02 rms(broyden)= 0.13310E-02
rms(prec ) = 0.23709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
6.7042 3.2207 2.5603 2.0023 1.1443 1.1443 1.3431 1.1266 1.1266 0.9334
0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.96572992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97703379
PAW double counting = 5796.90002302 -5735.39961535
entropy T*S EENTRO = 0.01251817
eigenvalues EBANDS = -565.09630064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62251771 eV
energy without entropy = -90.63503588 energy(sigma->0) = -90.62669043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.8704158E-03 (-0.1267151E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0517024 magnetization
Broyden mixing:
rms(total) = 0.12551E-02 rms(broyden)= 0.12542E-02
rms(prec ) = 0.16840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0227
7.2497 3.5722 2.5888 2.0885 1.5771 1.0776 1.0776 1.1137 1.1137 0.9240
0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.89914154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97165897
PAW double counting = 5795.86291279 -5734.36165707
entropy T*S EENTRO = 0.01251178
eigenvalues EBANDS = -565.15922628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62338812 eV
energy without entropy = -90.63589991 energy(sigma->0) = -90.62755872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1861208E-03 (-0.1525719E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0516805 magnetization
Broyden mixing:
rms(total) = 0.86431E-03 rms(broyden)= 0.86424E-03
rms(prec ) = 0.11107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.4358 3.7653 2.5359 2.3915 1.6278 1.1666 1.1666 1.1206 1.1206 1.0703
1.0703 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.87951140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97091351
PAW double counting = 5795.42774059 -5733.92635561
entropy T*S EENTRO = 0.01253143
eigenvalues EBANDS = -565.17844599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62357424 eV
energy without entropy = -90.63610567 energy(sigma->0) = -90.62775139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1118057E-03 (-0.3816073E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0514974 magnetization
Broyden mixing:
rms(total) = 0.81193E-03 rms(broyden)= 0.81117E-03
rms(prec ) = 0.10466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9966
7.4944 4.0513 2.4844 2.4844 1.6581 1.1575 1.1575 1.1853 1.1853 1.0872
1.0872 1.0066 1.0066 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.86682252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97062330
PAW double counting = 5795.57169552 -5734.07030063
entropy T*S EENTRO = 0.01254497
eigenvalues EBANDS = -565.19097992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62368605 eV
energy without entropy = -90.63623102 energy(sigma->0) = -90.62786771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2006689E-04 (-0.8648920E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0515385 magnetization
Broyden mixing:
rms(total) = 0.33754E-03 rms(broyden)= 0.33726E-03
rms(prec ) = 0.45353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.7139 4.4787 2.7493 2.5406 1.8775 1.1546 1.1546 1.1421 1.1421 1.1686
0.9724 0.9345 0.9345 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.85856091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97016911
PAW double counting = 5795.71585745 -5734.21448597
entropy T*S EENTRO = 0.01252549
eigenvalues EBANDS = -565.19876452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62370612 eV
energy without entropy = -90.63623161 energy(sigma->0) = -90.62788128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2443349E-04 (-0.4605820E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0514913 magnetization
Broyden mixing:
rms(total) = 0.17510E-03 rms(broyden)= 0.17496E-03
rms(prec ) = 0.24061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
7.8041 4.7590 2.8233 2.5808 1.8084 1.8084 1.0158 1.0158 1.1620 1.1620
1.1250 1.1250 0.9776 0.9776 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.87190223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97118871
PAW double counting = 5796.01843939 -5734.51718194
entropy T*S EENTRO = 0.01253088
eigenvalues EBANDS = -565.18635858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62373055 eV
energy without entropy = -90.63626143 energy(sigma->0) = -90.62790751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1415931E-04 (-0.2876952E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0514746 magnetization
Broyden mixing:
rms(total) = 0.16591E-03 rms(broyden)= 0.16580E-03
rms(prec ) = 0.21197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.9590 4.9196 2.9762 2.4905 2.4905 1.8682 0.9912 0.9912 1.1336 1.1336
1.1413 1.1413 1.0368 1.0368 0.9009 0.9009 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.87492278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97130407
PAW double counting = 5796.08917345 -5734.58797901
entropy T*S EENTRO = 0.01252724
eigenvalues EBANDS = -565.18340091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62374471 eV
energy without entropy = -90.63627195 energy(sigma->0) = -90.62792045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3503920E-05 (-0.8945997E-07)
number of electron 50.0000064 magnetization
augmentation part 2.0514746 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.31440203
-Hartree energ DENC = -3107.87419233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97123192
PAW double counting = 5796.10006606 -5734.59886548
entropy T*S EENTRO = 0.01252666
eigenvalues EBANDS = -565.18406827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62374821 eV
energy without entropy = -90.63627487 energy(sigma->0) = -90.62792377
--------------------------------------------------------------------------------------------------------
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 -79.6979 2 -79.5525 3 -79.6486 4 -79.6218 5 -93.1407
6 -93.0176 7 -93.1742 8 -93.2805 9 -39.7015 10 -39.6974
11 -39.5684 12 -39.4981 13 -39.7797 14 -39.6653 15 -40.9649
16 -39.7241 17 -39.7755 18 -41.1934
E-fermi : -5.6154 XC(G=0): -2.5617 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7287 2.00000
3 -23.6880 2.00000
4 -23.1314 2.00000
5 -14.2221 2.00000
6 -13.1142 2.00000
7 -12.9020 2.00000
8 -11.2567 2.00000
9 -10.7738 2.00000
10 -9.7699 2.00000
11 -9.5638 2.00000
12 -9.2578 2.00000
13 -9.2398 2.00000
14 -8.7313 2.00000
15 -8.6344 2.00000
16 -8.3797 2.00000
17 -8.1235 2.00000
18 -7.5733 2.00000
19 -7.4917 2.00000
20 -7.1107 2.00000
21 -7.0099 2.00000
22 -6.4604 2.00000
23 -6.2702 2.00004
24 -6.1117 2.00252
25 -5.7808 1.99315
26 0.0921 0.00000
27 0.1550 0.00000
28 0.3765 0.00000
29 0.6240 0.00000
30 0.9024 0.00000
31 1.3352 0.00000
32 1.3987 0.00000
33 1.4422 0.00000
34 1.6369 0.00000
35 1.6740 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7292 2.00000
3 -23.6886 2.00000
4 -23.1319 2.00000
5 -14.2223 2.00000
6 -13.1145 2.00000
7 -12.9025 2.00000
8 -11.2570 2.00000
9 -10.7740 2.00000
10 -9.7682 2.00000
11 -9.5654 2.00000
12 -9.2601 2.00000
13 -9.2404 2.00000
14 -8.7318 2.00000
15 -8.6334 2.00000
16 -8.3801 2.00000
17 -8.1240 2.00000
18 -7.5741 2.00000
19 -7.4931 2.00000
20 -7.1113 2.00000
21 -7.0113 2.00000
22 -6.4616 2.00000
23 -6.2708 2.00004
24 -6.1116 2.00252
25 -5.7840 2.00029
26 0.1448 0.00000
27 0.2474 0.00000
28 0.4106 0.00000
29 0.7053 0.00000
30 0.8348 0.00000
31 1.0393 0.00000
32 1.3397 0.00000
33 1.4622 0.00000
34 1.6073 0.00000
35 1.7423 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7292 2.00000
3 -23.6885 2.00000
4 -23.1320 2.00000
5 -14.2204 2.00000
6 -13.1182 2.00000
7 -12.9054 2.00000
8 -11.2421 2.00000
9 -10.7676 2.00000
10 -9.8117 2.00000
11 -9.5613 2.00000
12 -9.2641 2.00000
13 -9.2431 2.00000
14 -8.7141 2.00000
15 -8.6309 2.00000
16 -8.3451 2.00000
17 -8.1461 2.00000
18 -7.5696 2.00000
19 -7.4904 2.00000
20 -7.1035 2.00000
21 -7.0090 2.00000
22 -6.4827 2.00000
23 -6.2734 2.00003
24 -6.1145 2.00236
25 -5.7812 1.99412
26 0.1962 0.00000
27 0.2520 0.00000
28 0.3981 0.00000
29 0.5761 0.00000
30 0.9260 0.00000
31 1.1880 0.00000
32 1.2843 0.00000
33 1.5165 0.00000
34 1.6899 0.00000
35 1.7300 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7292 2.00000
3 -23.6885 2.00000
4 -23.1319 2.00000
5 -14.2223 2.00000
6 -13.1144 2.00000
7 -12.9024 2.00000
8 -11.2571 2.00000
9 -10.7742 2.00000
10 -9.7702 2.00000
11 -9.5645 2.00000
12 -9.2584 2.00000
13 -9.2405 2.00000
14 -8.7310 2.00000
15 -8.6350 2.00000
16 -8.3802 2.00000
17 -8.1243 2.00000
18 -7.5740 2.00000
19 -7.4923 2.00000
20 -7.1116 2.00000
21 -7.0095 2.00000
22 -6.4615 2.00000
23 -6.2720 2.00004
24 -6.1122 2.00249
25 -5.7821 1.99606
26 0.1310 0.00000
27 0.1856 0.00000
28 0.5226 0.00000
29 0.6281 0.00000
30 0.7989 0.00000
31 0.9210 0.00000
32 1.3083 0.00000
33 1.5230 0.00000
34 1.7668 0.00000
35 1.8757 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7291 2.00000
3 -23.6885 2.00000
4 -23.1319 2.00000
5 -14.2204 2.00000
6 -13.1181 2.00000
7 -12.9055 2.00000
8 -11.2419 2.00000
9 -10.7671 2.00000
10 -9.8096 2.00000
11 -9.5624 2.00000
12 -9.2656 2.00000
13 -9.2438 2.00000
14 -8.7140 2.00000
15 -8.6296 2.00000
16 -8.3447 2.00000
17 -8.1461 2.00000
18 -7.5695 2.00000
19 -7.4910 2.00000
20 -7.1034 2.00000
21 -7.0097 2.00000
22 -6.4829 2.00000
23 -6.2731 2.00003
24 -6.1140 2.00239
25 -5.7838 1.99987
26 0.2209 0.00000
27 0.3816 0.00000
28 0.5173 0.00000
29 0.6066 0.00000
30 0.8987 0.00000
31 0.9595 0.00000
32 1.3134 0.00000
33 1.4051 0.00000
34 1.5368 0.00000
35 1.6706 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7292 2.00000
3 -23.6885 2.00000
4 -23.1318 2.00000
5 -14.2204 2.00000
6 -13.1181 2.00000
7 -12.9053 2.00000
8 -11.2420 2.00000
9 -10.7675 2.00000
10 -9.8115 2.00000
11 -9.5615 2.00000
12 -9.2641 2.00000
13 -9.2435 2.00000
14 -8.7133 2.00000
15 -8.6310 2.00000
16 -8.3450 2.00000
17 -8.1464 2.00000
18 -7.5695 2.00000
19 -7.4903 2.00000
20 -7.1035 2.00000
21 -7.0082 2.00000
22 -6.4829 2.00000
23 -6.2743 2.00003
24 -6.1141 2.00239
25 -5.7819 1.99576
26 0.1837 0.00000
27 0.3140 0.00000
28 0.4435 0.00000
29 0.6613 0.00000
30 0.9212 0.00000
31 1.0794 0.00000
32 1.2369 0.00000
33 1.4110 0.00000
34 1.5894 0.00000
35 1.6582 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2520 2.00000
2 -23.7291 2.00000
3 -23.6885 2.00000
4 -23.1320 2.00000
5 -14.2223 2.00000
6 -13.1145 2.00000
7 -12.9025 2.00000
8 -11.2570 2.00000
9 -10.7738 2.00000
10 -9.7681 2.00000
11 -9.5655 2.00000
12 -9.2603 2.00000
13 -9.2408 2.00000
14 -8.7309 2.00000
15 -8.6334 2.00000
16 -8.3801 2.00000
17 -8.1243 2.00000
18 -7.5742 2.00000
19 -7.4930 2.00000
20 -7.1114 2.00000
21 -7.0106 2.00000
22 -6.4615 2.00000
23 -6.2717 2.00004
24 -6.1112 2.00254
25 -5.7843 2.00102
26 0.1211 0.00000
27 0.2506 0.00000
28 0.5521 0.00000
29 0.8323 0.00000
30 0.8677 0.00000
31 0.9610 0.00000
32 1.2097 0.00000
33 1.3448 0.00000
34 1.5080 0.00000
35 1.6482 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7288 2.00000
3 -23.6881 2.00000
4 -23.1316 2.00000
5 -14.2202 2.00000
6 -13.1179 2.00000
7 -12.9053 2.00000
8 -11.2416 2.00000
9 -10.7667 2.00000
10 -9.8093 2.00000
11 -9.5623 2.00000
12 -9.2651 2.00000
13 -9.2439 2.00000
14 -8.7129 2.00000
15 -8.6293 2.00000
16 -8.3444 2.00000
17 -8.1460 2.00000
18 -7.5690 2.00000
19 -7.4904 2.00000
20 -7.1027 2.00000
21 -7.0086 2.00000
22 -6.4822 2.00000
23 -6.2735 2.00003
24 -6.1129 2.00245
25 -5.7837 1.99977
26 0.1858 0.00000
27 0.3786 0.00000
28 0.5803 0.00000
29 0.6988 0.00000
30 0.9647 0.00000
31 1.1009 0.00000
32 1.2158 0.00000
33 1.3418 0.00000
34 1.5130 0.00000
35 1.6653 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
13.681 -16.764 -0.039 -0.024 0.005 0.049 0.030 -0.007
-16.764 20.570 0.050 0.030 -0.007 -0.063 -0.038 0.008
-0.039 0.050 -10.254 0.012 -0.044 12.667 -0.016 0.058
-0.024 0.030 0.012 -10.248 0.057 -0.016 12.659 -0.076
0.005 -0.007 -0.044 0.057 -10.350 0.058 -0.076 12.796
0.049 -0.063 12.667 -0.016 0.058 -15.568 0.022 -0.078
0.030 -0.038 -0.016 12.659 -0.076 0.022 -15.557 0.102
-0.007 0.008 0.058 -0.076 12.796 -0.078 0.102 -15.740
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.136 0.081 -0.019 0.055 0.033 -0.008
0.573 0.140 0.127 0.076 -0.017 0.025 0.015 -0.003
0.136 0.127 2.265 -0.028 0.084 0.282 -0.017 0.060
0.081 0.076 -0.028 2.282 -0.111 -0.017 0.280 -0.077
-0.019 -0.017 0.084 -0.111 2.467 0.060 -0.078 0.416
0.055 0.025 0.282 -0.017 0.060 0.040 -0.005 0.017
0.033 0.015 -0.017 0.280 -0.078 -0.005 0.040 -0.022
-0.008 -0.003 0.060 -0.077 0.416 0.017 -0.022 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 269.27141 1257.61981 -387.57895 -66.59150 -95.81630 -673.82722
Hartree 943.88541 1690.25402 473.72974 -53.10153 -69.36317 -445.53352
E(xc) -204.42622 -203.86496 -205.00295 -0.04392 -0.04131 -0.60201
Local -1787.74878 -3506.41260 -679.17067 120.63169 162.81858 1098.88144
n-local 14.78946 14.53083 15.12103 0.92023 -0.11784 0.56152
augment 7.39361 6.91471 7.96946 -0.16313 0.07275 0.63870
Kinetic 743.87258 734.77187 763.63595 -4.46950 2.71088 21.27119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4294737 1.3467434 -3.7633335 -2.8176542 0.2635925 1.3901075
in kB -8.6989797 2.1577217 -6.0295277 -4.5143817 0.4223219 2.2271987
external PRESSURE = -4.1902619 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.190E+03 0.730E+02 0.447E+02 -.206E+03 -.827E+02 -.205E+01 0.160E+02 0.972E+01 -.958E-04 -.417E-03 -.154E-03
-.168E+03 -.557E+02 0.105E+03 0.179E+03 0.601E+02 -.113E+03 -.112E+02 -.507E+01 0.697E+01 -.197E-03 0.311E-03 -.102E-03
0.800E+02 0.707E+02 -.201E+03 -.776E+02 -.783E+02 0.222E+03 -.239E+01 0.719E+01 -.208E+02 -.291E-03 0.219E-03 -.303E-03
0.141E+03 -.111E+03 0.746E+02 -.157E+03 0.112E+03 -.917E+02 0.160E+02 -.712E+00 0.170E+02 -.114E-03 0.363E-03 -.167E-03
0.111E+03 0.148E+03 -.788E+01 -.113E+03 -.151E+03 0.799E+01 0.227E+01 0.274E+01 0.188E+00 0.146E-03 -.518E-03 -.503E-03
-.166E+03 0.819E+02 0.418E+02 0.170E+03 -.823E+02 -.422E+02 -.371E+01 0.303E+00 0.436E+00 -.204E-03 -.195E-05 -.546E-04
0.103E+03 -.961E+02 -.138E+03 -.103E+03 0.973E+02 0.141E+03 0.408E+00 -.105E+01 -.274E+01 0.461E-05 0.851E-03 -.470E-03
-.473E+02 -.164E+03 0.590E+02 0.535E+02 0.164E+03 -.621E+02 -.674E+01 -.122E+01 0.301E+01 -.463E-03 -.176E-03 0.144E-03
0.900E+01 0.423E+02 -.292E+02 -.895E+01 -.450E+02 0.312E+02 -.303E-01 0.255E+01 -.199E+01 -.511E-05 -.545E-04 -.424E-04
0.441E+02 0.180E+02 0.288E+02 -.464E+02 -.180E+02 -.309E+02 0.240E+01 0.633E-01 0.207E+01 0.288E-04 -.216E-04 0.801E-06
-.299E+02 0.219E+02 0.423E+02 0.311E+02 -.231E+02 -.452E+02 -.118E+01 0.112E+01 0.278E+01 -.311E-06 -.226E-04 -.104E-04
-.450E+02 0.109E+02 -.288E+02 0.471E+02 -.112E+02 0.312E+02 -.212E+01 0.794E-01 -.234E+01 0.759E-05 -.874E-05 -.103E-04
0.486E+02 -.146E+02 -.195E+02 -.515E+02 0.151E+02 0.198E+02 0.305E+01 -.413E+00 -.615E+00 0.366E-04 0.342E-04 0.102E-05
-.123E+02 -.275E+02 -.470E+02 0.139E+02 0.289E+02 0.492E+02 -.170E+01 -.150E+01 -.216E+01 -.328E-04 0.532E-04 -.213E-04
-.950E+01 -.397E+02 0.639E+01 0.128E+02 0.431E+02 -.735E+01 -.371E+01 -.295E+01 0.108E+01 -.390E-04 -.391E-04 0.177E-04
-.165E+01 -.277E+02 0.483E+02 0.109E+01 0.289E+02 -.512E+02 0.161E+00 -.113E+01 0.298E+01 -.126E-04 0.146E-04 0.290E-04
-.368E+02 -.365E+02 -.175E+02 0.386E+02 0.384E+02 0.194E+02 -.224E+01 -.164E+01 -.154E+01 -.725E-04 0.417E-06 -.301E-04
0.304E+02 -.282E+02 -.358E+01 -.342E+02 0.262E+02 0.462E+01 0.406E+01 0.267E+01 -.122E+01 0.169E-04 -.793E-04 0.141E-04
-----------------------------------------------------------------------------------------------
0.865E+01 -.171E+02 -.129E+02 -.711E-14 0.497E-13 -.258E-13 -.866E+01 0.171E+02 0.129E+02 -.129E-02 0.508E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70953 2.29719 4.86084 0.085387 0.112457 -0.014631
5.72240 4.78508 4.30413 0.124932 -0.682987 -0.209045
3.14156 3.53220 6.71017 0.042039 -0.366210 -0.118681
3.36946 5.68461 5.12808 0.797496 0.086737 -0.084470
3.30129 2.22684 5.69865 -0.034739 0.288014 0.297290
6.04028 3.20022 4.49962 0.159775 -0.093798 0.033822
2.86696 5.14431 6.61796 0.221928 0.134756 -0.047824
4.88472 6.16587 4.47150 -0.619106 -0.576457 -0.031481
3.31524 1.04829 6.59325 0.016909 -0.154497 -0.035472
2.17197 2.19743 4.72783 0.022544 -0.015351 0.000446
6.58512 2.67739 3.22525 0.025987 -0.078882 -0.053312
7.03436 3.13814 5.60487 -0.007888 -0.201646 0.058935
1.40906 5.36249 6.87928 0.148755 0.121463 -0.305590
3.68270 5.85808 7.64799 -0.041204 -0.112524 0.016615
3.92132 8.07546 4.91574 -0.373786 0.525674 0.112936
4.76025 6.71265 3.09238 -0.401177 0.079710 0.171158
5.87123 6.97309 5.23571 -0.444303 0.259653 0.390774
3.31341 7.64584 5.09733 0.276452 0.673887 -0.181470
-----------------------------------------------------------------------------------
total drift: -0.003283 -0.006701 -0.004928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6237482132 eV
energy without entropy= -90.6362748742 energy(sigma->0) = -90.62792377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.234 2.996 0.005 4.234
3 1.239 2.966 0.005 4.210
4 1.241 2.937 0.005 4.184
5 0.673 0.953 0.301 1.927
6 0.671 0.960 0.313 1.944
7 0.673 0.954 0.300 1.926
8 0.672 0.930 0.291 1.894
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.152 0.002 0.000 0.153
--------------------------------------------------
tot 9.17 15.68 1.23 26.07
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): 160.930
User time (sec): 160.150
System time (sec): 0.780
Elapsed time (sec): 161.088
Maximum memory used (kb): 890328.
Average memory used (kb): N/A
Minor page faults: 140664
Major page faults: 0
Voluntary context switches: 2546