./iterations/neb0_image02_iter283_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 09:42:56
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 0.455 0.269 0.485- 6 1.63 5 1.64
2 0.538 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.697- 7 1.64 5 1.65
4 0.253 0.612 0.610- 18 0.97 7 1.66
5 0.325 0.241 0.582- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.565 0.656 0.357- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.348 0.111 0.651- 5 1.49
10 0.204 0.238 0.496- 5 1.49
11 0.643 0.268 0.319- 6 1.48
12 0.682 0.373 0.538- 6 1.49
13 0.094 0.483 0.755- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.438 0.721 0.315- 8 1.49
16 0.673 0.686 0.258- 8 1.50
17 0.604 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 4 0.97
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)
0.454913630 0.268659550 0.485022230
0.538108470 0.493699160 0.365559250
0.311447020 0.359206030 0.696562820
0.252654620 0.612104680 0.610256210
0.324894540 0.241111570 0.581799820
0.584306610 0.349045390 0.428068160
0.240268890 0.502517160 0.734004540
0.565487150 0.655923550 0.357019350
0.347603920 0.111382520 0.651208810
0.203502610 0.238110310 0.495971790
0.643062380 0.268034650 0.318554180
0.681610340 0.373274710 0.538388710
0.094232700 0.483459010 0.755156340
0.310787690 0.552192520 0.855075410
0.438188050 0.720753960 0.315255930
0.673219670 0.686181930 0.257697050
0.604438000 0.707860660 0.491749600
0.341360160 0.649000870 0.593707470
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)
0.45491363 0.26865955 0.48502223
0.53810847 0.49369916 0.36555925
0.31144702 0.35920603 0.69656282
0.25265462 0.61210468 0.61025621
0.32489454 0.24111157 0.58179982
0.58430661 0.34904539 0.42806816
0.24026889 0.50251716 0.73400454
0.56548715 0.65592355 0.35701935
0.34760392 0.11138252 0.65120881
0.20350261 0.23811031 0.49597179
0.64306238 0.26803465 0.31855418
0.68161034 0.37327471 0.53838871
0.09423270 0.48345901 0.75515634
0.31078769 0.55219252 0.85507541
0.43818805 0.72075396 0.31525593
0.67321967 0.68618193 0.25769705
0.60443800 0.70786066 0.49174960
0.34136016 0.64900087 0.59370747
position of ions in cartesian coordinates (Angst):
4.54913630 2.68659550 4.85022230
5.38108470 4.93699160 3.65559250
3.11447020 3.59206030 6.96562820
2.52654620 6.12104680 6.10256210
3.24894540 2.41111570 5.81799820
5.84306610 3.49045390 4.28068160
2.40268890 5.02517160 7.34004540
5.65487150 6.55923550 3.57019350
3.47603920 1.11382520 6.51208810
2.03502610 2.38110310 4.95971790
6.43062380 2.68034650 3.18554180
6.81610340 3.73274710 5.38388710
0.94232700 4.83459010 7.55156340
3.10787690 5.52192520 8.55075410
4.38188050 7.20753960 3.15255930
6.73219670 6.86181930 2.57697050
6.04438000 7.07860660 4.91749600
3.41360160 6.49000870 5.93707470
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1349
Maximum index for augmentation-charges 4065 (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) : 0.3653950E+03 (-0.1429553E+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 = 826.39923586
-Hartree energ DENC = -2621.44464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78267538
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01122693
eigenvalues EBANDS = -272.05587626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.39498469 eV
energy without entropy = 365.40621162 energy(sigma->0) = 365.39872700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3638933E+03 (-0.3522175E+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 = 826.39923586
-Hartree energ DENC = -2621.44464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78267538
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157449
eigenvalues EBANDS = -635.96196740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.50169497 eV
energy without entropy = 1.50012048 energy(sigma->0) = 1.50117014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9709975E+02 (-0.9676603E+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 = 826.39923586
-Hartree energ DENC = -2621.44464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78267538
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02323704
eigenvalues EBANDS = -733.08338023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59805532 eV
energy without entropy = -95.62129236 energy(sigma->0) = -95.60580100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4638485E+01 (-0.4627605E+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 = 826.39923586
-Hartree energ DENC = -2621.44464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78267538
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02970435
eigenvalues EBANDS = -737.72833248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23654025 eV
energy without entropy = -100.26624460 energy(sigma->0) = -100.24644170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9228238E-01 (-0.9224847E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6694670 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2621.44464135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78267538
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02936303
eigenvalues EBANDS = -737.82027354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32882263 eV
energy without entropy = -100.35818566 energy(sigma->0) = -100.33861031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8662560E+01 (-0.3092627E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1068719 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2724.61431890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56536221
PAW double counting = 3102.28363175 -3040.69491171
entropy T*S EENTRO = 0.03196278
eigenvalues EBANDS = -631.27237612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66626292 eV
energy without entropy = -91.69822570 energy(sigma->0) = -91.67691718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8195129E+00 (-0.1816962E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0192327 magnetization
Broyden mixing:
rms(total) = 0.48500E+00 rms(broyden)= 0.48493E+00
rms(prec ) = 0.59041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1394 1.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2750.89105335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66553950
PAW double counting = 4727.62758515 -4666.14641865
entropy T*S EENTRO = 0.03265183
eigenvalues EBANDS = -606.16944155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84675001 eV
energy without entropy = -90.87940184 energy(sigma->0) = -90.85763395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3781190E+00 (-0.5468922E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0409995 magnetization
Broyden mixing:
rms(total) = 0.17028E+00 rms(broyden)= 0.17026E+00
rms(prec ) = 0.22992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.1808 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2765.76636704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90453777
PAW double counting = 5440.93496278 -5379.45265579
entropy T*S EENTRO = 0.02794676
eigenvalues EBANDS = -592.15144260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46863106 eV
energy without entropy = -90.49657782 energy(sigma->0) = -90.47794665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8379299E-01 (-0.1272533E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0452180 magnetization
Broyden mixing:
rms(total) = 0.43233E-01 rms(broyden)= 0.43208E-01
rms(prec ) = 0.84043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.3496 1.1323 1.1323 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2781.14549896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90915764
PAW double counting = 5737.52562122 -5676.09411614
entropy T*S EENTRO = 0.02572973
eigenvalues EBANDS = -577.64011862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38483807 eV
energy without entropy = -90.41056780 energy(sigma->0) = -90.39341464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4083454E-02 (-0.4226936E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0364641 magnetization
Broyden mixing:
rms(total) = 0.32873E-01 rms(broyden)= 0.32857E-01
rms(prec ) = 0.57536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.0883 1.8858 0.9377 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2788.05428217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22258531
PAW double counting = 5776.09810792 -5714.68087711
entropy T*S EENTRO = 0.02528315
eigenvalues EBANDS = -571.02595878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38075461 eV
energy without entropy = -90.40603777 energy(sigma->0) = -90.38918233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3939836E-02 (-0.8345751E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0405336 magnetization
Broyden mixing:
rms(total) = 0.12447E-01 rms(broyden)= 0.12433E-01
rms(prec ) = 0.34951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.6209 2.0945 1.0502 1.0502 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2789.35021675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19509799
PAW double counting = 5732.34235631 -5670.89542703
entropy T*S EENTRO = 0.02595691
eigenvalues EBANDS = -569.73684893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38469445 eV
energy without entropy = -90.41065136 energy(sigma->0) = -90.39334675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2276056E-02 (-0.5441463E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0394419 magnetization
Broyden mixing:
rms(total) = 0.11770E-01 rms(broyden)= 0.11767E-01
rms(prec ) = 0.23866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.6259 2.6259 0.9249 1.1492 1.1492 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2792.72169804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31634818
PAW double counting = 5739.72573199 -5678.27589433
entropy T*S EENTRO = 0.02565038
eigenvalues EBANDS = -566.49149574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38697050 eV
energy without entropy = -90.41262088 energy(sigma->0) = -90.39552063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3335057E-02 (-0.2333346E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0399215 magnetization
Broyden mixing:
rms(total) = 0.81526E-02 rms(broyden)= 0.81489E-02
rms(prec ) = 0.15205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
3.0582 2.5859 1.9509 0.9070 1.1117 1.1117 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2793.79385847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30477854
PAW double counting = 5718.30815064 -5656.84715467
entropy T*S EENTRO = 0.02525078
eigenvalues EBANDS = -565.42185944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39030556 eV
energy without entropy = -90.41555634 energy(sigma->0) = -90.39872249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3326116E-02 (-0.1196368E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0386830 magnetization
Broyden mixing:
rms(total) = 0.64553E-02 rms(broyden)= 0.64538E-02
rms(prec ) = 0.98583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
4.1193 2.6512 2.0147 1.1382 1.1382 1.0749 0.9599 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.17667773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34175573
PAW double counting = 5726.69869757 -5665.23654185
entropy T*S EENTRO = 0.02520585
eigenvalues EBANDS = -564.08045830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39363168 eV
energy without entropy = -90.41883753 energy(sigma->0) = -90.40203363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1416812E-02 (-0.2788998E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0384302 magnetization
Broyden mixing:
rms(total) = 0.28677E-02 rms(broyden)= 0.28665E-02
rms(prec ) = 0.52398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7862
5.1658 2.7043 2.2773 1.5656 1.0440 1.0440 1.1111 1.1111 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.55345519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34195621
PAW double counting = 5721.82888872 -5660.36619472
entropy T*S EENTRO = 0.02528702
eigenvalues EBANDS = -563.70591758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39504849 eV
energy without entropy = -90.42033551 energy(sigma->0) = -90.40347749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1775239E-02 (-0.5212882E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0387777 magnetization
Broyden mixing:
rms(total) = 0.36201E-02 rms(broyden)= 0.36174E-02
rms(prec ) = 0.49497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.4965 2.6473 2.6473 1.4532 1.0497 1.0497 1.1026 1.1026 0.8817 1.0723
1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.71845781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34092193
PAW double counting = 5722.47373933 -5661.01066643
entropy T*S EENTRO = 0.02547966
eigenvalues EBANDS = -563.54222747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39682373 eV
energy without entropy = -90.42230339 energy(sigma->0) = -90.40531695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4898560E-03 (-0.1765610E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0387218 magnetization
Broyden mixing:
rms(total) = 0.21503E-02 rms(broyden)= 0.21492E-02
rms(prec ) = 0.28690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
5.8750 2.8066 2.4271 1.6147 1.0623 1.0623 1.0505 1.0505 1.0359 1.0359
0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.75164840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34121103
PAW double counting = 5724.03166517 -5662.56952615
entropy T*S EENTRO = 0.02543961
eigenvalues EBANDS = -563.50884190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39731358 eV
energy without entropy = -90.42275319 energy(sigma->0) = -90.40579345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1161005E-03 (-0.5674306E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0386962 magnetization
Broyden mixing:
rms(total) = 0.14557E-02 rms(broyden)= 0.14551E-02
rms(prec ) = 0.20872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
6.3367 2.9278 2.5903 1.8778 1.0370 1.0370 1.1503 1.1503 1.1224 0.9621
0.8710 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.71914848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33848349
PAW double counting = 5723.25706614 -5661.79472616
entropy T*S EENTRO = 0.02540376
eigenvalues EBANDS = -563.53889549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39742968 eV
energy without entropy = -90.42283344 energy(sigma->0) = -90.40589760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2890566E-03 (-0.5255498E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0388204 magnetization
Broyden mixing:
rms(total) = 0.62597E-03 rms(broyden)= 0.62476E-03
rms(prec ) = 0.90878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
6.8199 3.5737 2.6134 2.1669 0.9878 0.9878 1.0326 1.0326 1.2772 1.1341
1.1341 1.0414 0.9028 0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.69694748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33600613
PAW double counting = 5723.46088857 -5661.99828500
entropy T*S EENTRO = 0.02537710
eigenvalues EBANDS = -563.55914512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39771874 eV
energy without entropy = -90.42309584 energy(sigma->0) = -90.40617777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9937220E-04 (-0.1294846E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0387681 magnetization
Broyden mixing:
rms(total) = 0.57056E-03 rms(broyden)= 0.57041E-03
rms(prec ) = 0.74457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
7.3075 4.0298 2.6609 2.3800 1.5423 0.9308 0.9308 1.0530 1.0530 1.1243
1.1243 1.0275 1.0275 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.69795295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33555417
PAW double counting = 5723.40640307 -5661.94404153
entropy T*S EENTRO = 0.02539670
eigenvalues EBANDS = -563.55756463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39781811 eV
energy without entropy = -90.42321481 energy(sigma->0) = -90.40628368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5416787E-04 (-0.5988171E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0387425 magnetization
Broyden mixing:
rms(total) = 0.29297E-03 rms(broyden)= 0.29293E-03
rms(prec ) = 0.39839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
7.6885 4.5241 2.6978 2.5397 2.0411 0.9820 0.9820 1.3920 1.0408 1.0408
1.1290 1.1290 0.9748 0.9748 0.9360 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.69026884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33539671
PAW double counting = 5723.48094427 -5662.01866518
entropy T*S EENTRO = 0.02539711
eigenvalues EBANDS = -563.56506341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787228 eV
energy without entropy = -90.42326939 energy(sigma->0) = -90.40633798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2946932E-04 (-0.7984839E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0387111 magnetization
Broyden mixing:
rms(total) = 0.26763E-03 rms(broyden)= 0.26734E-03
rms(prec ) = 0.33172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
7.7377 4.6122 2.7344 2.2815 2.2815 1.7666 0.9772 0.9772 1.0434 1.0434
1.1338 1.1338 0.9801 0.9801 0.9795 0.9795 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.68654925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33559851
PAW double counting = 5723.42536550 -5661.96317563
entropy T*S EENTRO = 0.02539456
eigenvalues EBANDS = -563.56892250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39790175 eV
energy without entropy = -90.42329631 energy(sigma->0) = -90.40636660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4346902E-05 (-0.1374029E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0387111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.39923586
-Hartree energ DENC = -2795.68909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33568790
PAW double counting = 5723.23695017 -5661.77472513
entropy T*S EENTRO = 0.02539447
eigenvalues EBANDS = -563.56650455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39790610 eV
energy without entropy = -90.42330056 energy(sigma->0) = -90.40637092
--------------------------------------------------------------------------------------------------------
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 -79.7697 2 -79.7199 3 -79.6114 4 -79.5629 5 -93.1911
6 -93.1380 7 -92.8925 8 -92.8671 9 -39.7296 10 -39.7550
11 -39.6686 12 -39.7040 13 -39.5470 14 -39.4912 15 -39.7999
16 -39.8207 17 -39.8796 18 -43.8671
E-fermi : -5.8641 XC(G=0): -2.6798 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1994 2.00000
2 -24.0027 2.00000
3 -23.6572 2.00000
4 -23.3489 2.00000
5 -14.1607 2.00000
6 -13.3208 2.00000
7 -12.5966 2.00000
8 -11.5864 2.00000
9 -10.5745 2.00000
10 -9.7320 2.00000
11 -9.5051 2.00000
12 -9.2502 2.00000
13 -9.0241 2.00000
14 -8.6544 2.00000
15 -8.4424 2.00000
16 -8.2051 2.00000
17 -8.0085 2.00000
18 -7.7162 2.00000
19 -7.1314 2.00000
20 -6.8388 2.00000
21 -6.7537 2.00000
22 -6.5407 2.00002
23 -6.3493 2.00320
24 -6.1604 2.05693
25 -6.0082 1.93391
26 -0.1360 0.00000
27 0.0887 0.00000
28 0.5016 0.00000
29 0.6058 0.00000
30 0.6794 0.00000
31 1.0752 0.00000
32 1.3994 0.00000
33 1.4700 0.00000
34 1.5613 0.00000
35 1.7222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0032 2.00000
3 -23.6578 2.00000
4 -23.3495 2.00000
5 -14.1610 2.00000
6 -13.3211 2.00000
7 -12.5972 2.00000
8 -11.5867 2.00000
9 -10.5743 2.00000
10 -9.7317 2.00000
11 -9.5077 2.00000
12 -9.2504 2.00000
13 -9.0237 2.00000
14 -8.6548 2.00000
15 -8.4426 2.00000
16 -8.2045 2.00000
17 -8.0095 2.00000
18 -7.7173 2.00000
19 -7.1339 2.00000
20 -6.8404 2.00000
21 -6.7541 2.00000
22 -6.5418 2.00002
23 -6.3511 2.00308
24 -6.1541 2.05959
25 -6.0150 1.95497
26 -0.1026 0.00000
27 0.1695 0.00000
28 0.5547 0.00000
29 0.6200 0.00000
30 0.7183 0.00000
31 0.8587 0.00000
32 1.2479 0.00000
33 1.4354 0.00000
34 1.6076 0.00000
35 1.7079 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0032 2.00000
3 -23.6579 2.00000
4 -23.3494 2.00000
5 -14.1608 2.00000
6 -13.3210 2.00000
7 -12.5978 2.00000
8 -11.5870 2.00000
9 -10.5723 2.00000
10 -9.7345 2.00000
11 -9.5057 2.00000
12 -9.2508 2.00000
13 -9.0240 2.00000
14 -8.6534 2.00000
15 -8.4433 2.00000
16 -8.2073 2.00000
17 -8.0119 2.00000
18 -7.7151 2.00000
19 -7.1314 2.00000
20 -6.8417 2.00000
21 -6.7573 2.00000
22 -6.5430 2.00002
23 -6.3455 2.00347
24 -6.1612 2.05658
25 -6.0050 1.92298
26 -0.1227 0.00000
27 0.1878 0.00000
28 0.4870 0.00000
29 0.5978 0.00000
30 0.8515 0.00000
31 0.9810 0.00000
32 1.0206 0.00000
33 1.4080 0.00000
34 1.5419 0.00000
35 1.6788 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0031 2.00000
3 -23.6578 2.00000
4 -23.3494 2.00000
5 -14.1610 2.00000
6 -13.3209 2.00000
7 -12.5972 2.00000
8 -11.5870 2.00000
9 -10.5745 2.00000
10 -9.7325 2.00000
11 -9.5057 2.00000
12 -9.2520 2.00000
13 -9.0229 2.00000
14 -8.6542 2.00000
15 -8.4431 2.00000
16 -8.2063 2.00000
17 -8.0097 2.00000
18 -7.7165 2.00000
19 -7.1327 2.00000
20 -6.8384 2.00000
21 -6.7544 2.00000
22 -6.5415 2.00002
23 -6.3505 2.00312
24 -6.1616 2.05640
25 -6.0087 1.93532
26 -0.1078 0.00000
27 0.1693 0.00000
28 0.4836 0.00000
29 0.5784 0.00000
30 0.7598 0.00000
31 0.9956 0.00000
32 1.1483 0.00000
33 1.4261 0.00000
34 1.5474 0.00000
35 1.6597 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0033 2.00000
3 -23.6577 2.00000
4 -23.3494 2.00000
5 -14.1607 2.00000
6 -13.3210 2.00000
7 -12.5980 2.00000
8 -11.5868 2.00000
9 -10.5717 2.00000
10 -9.7337 2.00000
11 -9.5080 2.00000
12 -9.2507 2.00000
13 -9.0232 2.00000
14 -8.6534 2.00000
15 -8.4432 2.00000
16 -8.2063 2.00000
17 -8.0121 2.00000
18 -7.7154 2.00000
19 -7.1332 2.00000
20 -6.8424 2.00000
21 -6.7568 2.00000
22 -6.5429 2.00002
23 -6.3462 2.00342
24 -6.1544 2.05947
25 -6.0112 1.94340
26 -0.0856 0.00000
27 0.2269 0.00000
28 0.5241 0.00000
29 0.6770 0.00000
30 0.8129 0.00000
31 0.9505 0.00000
32 1.1602 0.00000
33 1.2786 0.00000
34 1.4569 0.00000
35 1.5617 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0032 2.00000
3 -23.6578 2.00000
4 -23.3493 2.00000
5 -14.1608 2.00000
6 -13.3207 2.00000
7 -12.5980 2.00000
8 -11.5872 2.00000
9 -10.5718 2.00000
10 -9.7346 2.00000
11 -9.5058 2.00000
12 -9.2523 2.00000
13 -9.0223 2.00000
14 -8.6524 2.00000
15 -8.4437 2.00000
16 -8.2080 2.00000
17 -8.0125 2.00000
18 -7.7147 2.00000
19 -7.1319 2.00000
20 -6.8403 2.00000
21 -6.7572 2.00000
22 -6.5430 2.00002
23 -6.3457 2.00346
24 -6.1618 2.05631
25 -6.0048 1.92214
26 -0.1029 0.00000
27 0.2214 0.00000
28 0.5501 0.00000
29 0.6260 0.00000
30 0.8103 0.00000
31 0.9662 0.00000
32 1.0963 0.00000
33 1.2595 0.00000
34 1.4764 0.00000
35 1.6487 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0031 2.00000
3 -23.6577 2.00000
4 -23.3494 2.00000
5 -14.1611 2.00000
6 -13.3208 2.00000
7 -12.5974 2.00000
8 -11.5868 2.00000
9 -10.5740 2.00000
10 -9.7318 2.00000
11 -9.5078 2.00000
12 -9.2517 2.00000
13 -9.0222 2.00000
14 -8.6539 2.00000
15 -8.4429 2.00000
16 -8.2055 2.00000
17 -8.0098 2.00000
18 -7.7167 2.00000
19 -7.1347 2.00000
20 -6.8390 2.00000
21 -6.7542 2.00000
22 -6.5416 2.00002
23 -6.3514 2.00306
24 -6.1543 2.05953
25 -6.0151 1.95526
26 -0.0825 0.00000
27 0.2196 0.00000
28 0.5796 0.00000
29 0.6126 0.00000
30 0.7734 0.00000
31 0.9868 0.00000
32 1.2137 0.00000
33 1.2943 0.00000
34 1.4056 0.00000
35 1.6188 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1994 2.00000
2 -24.0029 2.00000
3 -23.6574 2.00000
4 -23.3490 2.00000
5 -14.1607 2.00000
6 -13.3205 2.00000
7 -12.5979 2.00000
8 -11.5865 2.00000
9 -10.5711 2.00000
10 -9.7335 2.00000
11 -9.5078 2.00000
12 -9.2516 2.00000
13 -9.0212 2.00000
14 -8.6519 2.00000
15 -8.4430 2.00000
16 -8.2067 2.00000
17 -8.0124 2.00000
18 -7.7143 2.00000
19 -7.1333 2.00000
20 -6.8406 2.00000
21 -6.7564 2.00000
22 -6.5425 2.00002
23 -6.3460 2.00344
24 -6.1542 2.05958
25 -6.0105 1.94125
26 -0.0596 0.00000
27 0.2589 0.00000
28 0.4993 0.00000
29 0.6840 0.00000
30 0.9075 0.00000
31 1.0697 0.00000
32 1.1237 0.00000
33 1.3018 0.00000
34 1.3596 0.00000
35 1.5068 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
13.695 -16.782 -0.027 -0.018 -0.002 0.034 0.023 0.003
-16.782 20.593 0.035 0.023 0.003 -0.044 -0.029 -0.004
-0.027 0.035 -10.261 0.025 -0.049 12.677 -0.034 0.065
-0.018 0.023 0.025 -10.277 0.068 -0.034 12.698 -0.091
-0.002 0.003 -0.049 0.068 -10.351 0.065 -0.091 12.797
0.034 -0.044 12.677 -0.034 0.065 -15.581 0.045 -0.087
0.023 -0.029 -0.034 12.698 -0.091 0.045 -15.609 0.122
0.003 -0.004 0.065 -0.091 12.797 -0.087 0.122 -15.742
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.096 0.060 0.011 0.038 0.025 0.004
0.584 0.140 0.087 0.059 0.006 0.017 0.011 0.002
0.096 0.087 2.278 -0.050 0.100 0.280 -0.034 0.066
0.060 0.059 -0.050 2.314 -0.141 -0.034 0.302 -0.094
0.011 0.006 0.100 -0.141 2.456 0.066 -0.094 0.402
0.038 0.017 0.280 -0.034 0.066 0.039 -0.010 0.019
0.025 0.011 -0.034 0.302 -0.094 -0.010 0.046 -0.027
0.004 0.002 0.066 -0.094 0.402 0.019 -0.027 0.074
------------------------ 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 25.60210 817.74278 -16.94774 10.21371 -155.43660 -605.89625
Hartree 754.46636 1280.62926 760.59123 -23.26373 -88.36024 -425.51877
E(xc) -204.08470 -203.56787 -204.32423 0.14585 -0.17670 -0.36568
Local -1353.53089 -2658.68289 -1335.88109 23.04114 235.24539 1014.65072
n-local 17.14776 16.38666 16.43408 0.39554 -0.31444 -0.31320
augment 6.80304 6.86267 8.00217 -0.59679 0.42834 0.68918
Kinetic 742.84980 730.29363 761.33007 -10.11528 8.40680 16.83316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2134686 -2.8027009 -3.2624510 -0.1795685 -0.2074517 0.0791611
in kB -5.1485465 -4.4904239 -5.2270251 -0.2877006 -0.3323744 0.1268301
external PRESSURE = -4.9553318 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.150E+03 0.593E+02 0.260E+02 -.161E+03 -.667E+02 0.666E+00 0.109E+02 0.759E+01 0.713E-04 -.159E-03 0.413E-03
-.193E+02 -.441E+02 0.122E+03 0.468E+01 0.401E+02 -.133E+03 0.147E+02 0.394E+01 0.109E+02 -.821E-04 -.115E-04 -.108E-04
0.128E+02 0.719E+02 -.156E+03 -.124E+01 -.769E+02 0.171E+03 -.114E+02 0.452E+01 -.152E+02 0.800E-04 -.213E-03 0.584E-03
0.111E+03 -.157E+03 0.476E+02 -.145E+03 0.163E+03 -.648E+02 0.343E+02 -.616E+01 0.172E+02 0.414E-03 0.211E-03 0.606E-03
0.919E+02 0.146E+03 -.156E+01 -.945E+02 -.148E+03 0.134E+01 0.276E+01 0.294E+01 0.389E+00 -.487E-03 0.150E-03 0.978E-03
-.155E+03 0.656E+02 0.273E+02 0.159E+03 -.667E+02 -.272E+02 -.356E+01 0.120E+01 -.200E+00 0.314E-03 0.604E-03 -.237E-03
0.874E+02 -.449E+02 -.141E+03 -.885E+02 0.466E+02 0.144E+03 0.102E+01 -.149E+01 -.222E+01 0.280E-03 -.727E-03 0.315E-03
-.474E+02 -.142E+03 0.434E+02 0.475E+02 0.145E+03 -.435E+02 -.112E+00 -.311E+01 -.714E-01 -.179E-03 -.335E-03 0.172E-03
0.121E+01 0.454E+02 -.218E+02 -.754E+00 -.482E+02 0.233E+02 -.490E+00 0.277E+01 -.149E+01 -.525E-04 -.217E-04 0.670E-04
0.437E+02 0.176E+02 0.256E+02 -.464E+02 -.177E+02 -.275E+02 0.259E+01 0.649E-01 0.185E+01 -.202E-04 -.339E-04 0.102E-03
-.293E+02 0.291E+02 0.348E+02 0.306E+02 -.309E+02 -.371E+02 -.126E+01 0.175E+01 0.238E+01 0.126E-04 -.264E-04 -.115E-04
-.431E+02 0.144E+01 -.281E+02 0.451E+02 -.959E+00 0.305E+02 -.205E+01 -.501E+00 -.232E+01 0.191E-04 -.712E-05 0.331E-04
0.476E+02 0.824E+00 -.193E+02 -.507E+02 -.120E+01 0.197E+02 0.313E+01 0.399E+00 -.460E+00 0.231E-04 -.370E-04 0.224E-04
-.105E+02 -.190E+02 -.448E+02 0.119E+02 0.200E+02 0.474E+02 -.150E+01 -.106E+01 -.258E+01 0.330E-06 -.155E-04 -.393E-04
0.240E+02 -.291E+02 0.205E+02 -.267E+02 0.305E+02 -.215E+02 0.270E+01 -.135E+01 0.895E+00 0.300E-04 0.243E-04 0.449E-04
-.297E+02 -.189E+02 0.280E+02 0.319E+02 0.196E+02 -.300E+02 -.222E+01 -.628E+00 0.206E+01 -.397E-04 0.274E-04 0.153E-04
-.201E+02 -.278E+02 -.256E+02 0.210E+02 0.289E+02 0.283E+02 -.827E+00 -.107E+01 -.274E+01 -.614E-04 0.158E-04 0.437E-05
-.697E+02 -.557E+02 0.127E+02 0.768E+02 0.590E+02 -.143E+02 -.731E+01 -.323E+01 0.157E+01 0.355E-03 0.165E-03 0.904E-05
-----------------------------------------------------------------------------------------------
-.311E+02 -.994E+01 -.176E+02 0.426E-13 0.355E-13 -.515E-13 0.311E+02 0.992E+01 0.176E+02 0.676E-03 -.390E-03 0.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54914 2.68660 4.85022 -0.302465 -0.171840 0.157702
5.38108 4.93699 3.65559 0.044153 -0.014592 0.007801
3.11447 3.59206 6.96563 0.069233 -0.452823 -0.265022
2.52655 6.12105 6.10256 0.150472 0.023841 -0.008967
3.24895 2.41112 5.81800 0.200026 0.259685 0.170088
5.84307 3.49045 4.28068 0.140524 0.142455 -0.137086
2.40269 5.02517 7.34005 -0.069132 0.180443 0.044586
5.65487 6.55924 3.57019 -0.025107 -0.025730 -0.103257
3.47604 1.11383 6.51209 -0.029154 0.049530 0.000440
2.03503 2.38110 4.95972 -0.037424 -0.001543 -0.013031
6.43062 2.68035 3.18554 0.027702 -0.038163 -0.008097
6.81610 3.73275 5.38389 0.009616 -0.016070 0.034812
0.94233 4.83459 7.55156 0.054020 0.026709 -0.039362
3.10788 5.52193 8.55075 -0.010938 -0.011082 0.051817
4.38188 7.20754 3.15256 -0.013079 0.043281 -0.018623
6.73220 6.86182 2.57697 -0.044311 -0.007346 0.083332
6.04438 7.07861 4.91750 0.029714 0.018281 0.022062
3.41360 6.49001 5.93707 -0.193849 -0.005036 0.020805
-----------------------------------------------------------------------------------
total drift: -0.017552 -0.019436 0.013345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3979060966 eV
energy without entropy= -90.4233005634 energy(sigma->0) = -90.40637092
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.222
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.247 2.939 0.011 4.196
5 0.670 0.950 0.301 1.921
6 0.670 0.963 0.315 1.948
7 0.676 0.963 0.299 1.939
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.545
User time (sec): 158.745
System time (sec): 0.800
Elapsed time (sec): 159.747
Maximum memory used (kb): 889668.
Average memory used (kb): N/A
Minor page faults: 115409
Major page faults: 0
Voluntary context switches: 2565