./iterations/neb0_image01_iter164_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:08:23
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 0.465 0.253 0.477- 6 1.64 5 1.64
2 0.556 0.477 0.354- 8 1.64 6 1.64
3 0.325 0.378 0.670- 5 1.64 7 1.64
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.537 0.639 0.364- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.326 0.125 0.644- 5 1.48
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.494 0.750- 7 1.48
14 0.328 0.540 0.860- 7 1.49
15 0.399 0.675 0.323- 8 1.49
16 0.637 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 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)
0.465224050 0.252949440 0.476593510
0.556293430 0.476591800 0.354081650
0.325177420 0.377511680 0.670432040
0.267115470 0.642368140 0.628601590
0.327372390 0.251062720 0.565862180
0.597656660 0.335385290 0.427470020
0.257044840 0.513592560 0.731944540
0.537341180 0.639452500 0.363729110
0.325686690 0.124715350 0.643832170
0.211121350 0.259886170 0.473607470
0.667311740 0.251529550 0.327141160
0.683991760 0.366242480 0.544814730
0.111329470 0.493515680 0.750467100
0.328268190 0.540162380 0.859877000
0.398841770 0.675062870 0.322776940
0.636824470 0.707165550 0.276004480
0.558399320 0.686158080 0.504852100
0.355085760 0.679165640 0.608970120
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)
0.46522405 0.25294944 0.47659351
0.55629343 0.47659180 0.35408165
0.32517742 0.37751168 0.67043204
0.26711547 0.64236814 0.62860159
0.32737239 0.25106272 0.56586218
0.59765666 0.33538529 0.42747002
0.25704484 0.51359256 0.73194454
0.53734118 0.63945250 0.36372911
0.32568669 0.12471535 0.64383217
0.21112135 0.25988617 0.47360747
0.66731174 0.25152955 0.32714116
0.68399176 0.36624248 0.54481473
0.11132947 0.49351568 0.75046710
0.32826819 0.54016238 0.85987700
0.39884177 0.67506287 0.32277694
0.63682447 0.70716555 0.27600448
0.55839932 0.68615808 0.50485210
0.35508576 0.67916564 0.60897012
position of ions in cartesian coordinates (Angst):
4.65224050 2.52949440 4.76593510
5.56293430 4.76591800 3.54081650
3.25177420 3.77511680 6.70432040
2.67115470 6.42368140 6.28601590
3.27372390 2.51062720 5.65862180
5.97656660 3.35385290 4.27470020
2.57044840 5.13592560 7.31944540
5.37341180 6.39452500 3.63729110
3.25686690 1.24715350 6.43832170
2.11121350 2.59886170 4.73607470
6.67311740 2.51529550 3.27141160
6.83991760 3.66242480 5.44814730
1.11329470 4.93515680 7.50467100
3.28268190 5.40162380 8.59877000
3.98841770 6.75062870 3.22776940
6.36824470 7.07165550 2.76004480
5.58399320 6.86158080 5.04852100
3.55085760 6.79165640 6.08970120
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1336
Maximum index for augmentation-charges 4068 (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) : 0.3659400E+03 (-0.1430061E+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 = 842.79527324
-Hartree energ DENC = -2636.95910869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87249212
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00126941
eigenvalues EBANDS = -272.49477329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.93997078 eV
energy without entropy = 365.93870137 energy(sigma->0) = 365.93954764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627460E+03 (-0.3498521E+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 = 842.79527324
-Hartree energ DENC = -2636.95910869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87249212
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323582
eigenvalues EBANDS = -635.24272123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19398924 eV
energy without entropy = 3.19075342 energy(sigma->0) = 3.19291064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9870780E+02 (-0.9835752E+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 = 842.79527324
-Hartree energ DENC = -2636.95910869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87249212
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02302955
eigenvalues EBANDS = -733.97031478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51381057 eV
energy without entropy = -95.53684012 energy(sigma->0) = -95.52148709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4714762E+01 (-0.4703281E+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 = 842.79527324
-Hartree energ DENC = -2636.95910869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87249212
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03041457
eigenvalues EBANDS = -738.69246171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22857249 eV
energy without entropy = -100.25898706 energy(sigma->0) = -100.23871068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9561436E-01 (-0.9556374E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6715025 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2636.95910869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87249212
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03001835
eigenvalues EBANDS = -738.78767986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32418685 eV
energy without entropy = -100.35420520 energy(sigma->0) = -100.33419297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8637416E+01 (-0.3091116E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1088444 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2739.84112034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64668283
PAW double counting = 3110.25026037 -3048.66506211
entropy T*S EENTRO = 0.02819051
eigenvalues EBANDS = -632.53614642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68677073 eV
energy without entropy = -91.71496124 energy(sigma->0) = -91.69616756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8080975E+00 (-0.1835301E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0219685 magnetization
Broyden mixing:
rms(total) = 0.48430E+00 rms(broyden)= 0.48424E+00
rms(prec ) = 0.58901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.1405 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2766.05319561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74715530
PAW double counting = 4742.38846571 -4680.91556076
entropy T*S EENTRO = 0.02746385
eigenvalues EBANDS = -607.50342615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87867323 eV
energy without entropy = -90.90613708 energy(sigma->0) = -90.88782784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3752688E+00 (-0.5535256E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0446208 magnetization
Broyden mixing:
rms(total) = 0.16642E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.22526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1960 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2780.94654880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99118909
PAW double counting = 5468.61252716 -5407.14148528
entropy T*S EENTRO = 0.02381994
eigenvalues EBANDS = -593.47333093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50340438 eV
energy without entropy = -90.52722433 energy(sigma->0) = -90.51134436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8126766E-01 (-0.1291792E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0482971 magnetization
Broyden mixing:
rms(total) = 0.42488E-01 rms(broyden)= 0.42466E-01
rms(prec ) = 0.83344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.3805 1.1147 1.1147 1.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2796.50857466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00104222
PAW double counting = 5770.37119088 -5708.95451918
entropy T*S EENTRO = 0.02224665
eigenvalues EBANDS = -578.78394707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42213673 eV
energy without entropy = -90.44438338 energy(sigma->0) = -90.42955228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4455855E-02 (-0.4774703E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0374013 magnetization
Broyden mixing:
rms(total) = 0.32867E-01 rms(broyden)= 0.32852E-01
rms(prec ) = 0.54922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.2103 2.2103 0.9313 1.1361 1.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2804.84060120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36317403
PAW double counting = 5808.97900325 -5747.57828836
entropy T*S EENTRO = 0.02136491
eigenvalues EBANDS = -570.79275793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41768087 eV
energy without entropy = -90.43904578 energy(sigma->0) = -90.42480251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4312974E-02 (-0.9208244E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0420605 magnetization
Broyden mixing:
rms(total) = 0.11492E-01 rms(broyden)= 0.11487E-01
rms(prec ) = 0.31048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.6466 1.9940 1.0076 1.2062 1.1894 1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2805.39298161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28708184
PAW double counting = 5750.30659705 -5688.86953751
entropy T*S EENTRO = 0.02125778
eigenvalues EBANDS = -570.20483583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42199385 eV
energy without entropy = -90.44325163 energy(sigma->0) = -90.42907977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2951685E-02 (-0.6048960E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0441367 magnetization
Broyden mixing:
rms(total) = 0.12786E-01 rms(broyden)= 0.12780E-01
rms(prec ) = 0.23123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.6155 2.6155 0.9524 1.1436 1.1436 1.0454 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2808.21900725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38525825
PAW double counting = 5758.25891330 -5696.81561806
entropy T*S EENTRO = 0.02089634
eigenvalues EBANDS = -567.48581255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42494553 eV
energy without entropy = -90.44584188 energy(sigma->0) = -90.43191098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2662218E-02 (-0.1456666E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0424673 magnetization
Broyden mixing:
rms(total) = 0.79840E-02 rms(broyden)= 0.79825E-02
rms(prec ) = 0.14891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
3.2510 2.5759 1.9736 0.9329 1.0984 1.0984 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2809.23292443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38272666
PAW double counting = 5742.25825685 -5680.81143786
entropy T*S EENTRO = 0.02071264
eigenvalues EBANDS = -566.47536604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42760775 eV
energy without entropy = -90.44832039 energy(sigma->0) = -90.43451196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3436917E-02 (-0.1781300E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0409695 magnetization
Broyden mixing:
rms(total) = 0.77971E-02 rms(broyden)= 0.77936E-02
rms(prec ) = 0.10938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
4.2291 2.4150 2.4150 1.1733 1.1733 1.0323 0.8909 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2810.77800632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42355865
PAW double counting = 5752.72506751 -5691.27788875
entropy T*S EENTRO = 0.02046824
eigenvalues EBANDS = -564.97466842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43104467 eV
energy without entropy = -90.45151291 energy(sigma->0) = -90.43786741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1348057E-02 (-0.3046764E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0404659 magnetization
Broyden mixing:
rms(total) = 0.52639E-02 rms(broyden)= 0.52631E-02
rms(prec ) = 0.75336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
4.6582 2.4928 2.4928 1.0694 1.0694 1.1407 1.1407 1.0431 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.18590185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43276697
PAW double counting = 5752.45674447 -5691.01108282
entropy T*S EENTRO = 0.02038789
eigenvalues EBANDS = -564.57573182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43239272 eV
energy without entropy = -90.45278061 energy(sigma->0) = -90.43918869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1352729E-02 (-0.9899320E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0424201 magnetization
Broyden mixing:
rms(total) = 0.37361E-02 rms(broyden)= 0.37305E-02
rms(prec ) = 0.52768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
5.4721 2.6769 2.6769 1.5861 1.0565 1.0565 1.0836 1.0836 1.0455 1.0455
0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.10285001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41915614
PAW double counting = 5747.56950100 -5686.12051609
entropy T*S EENTRO = 0.02046667
eigenvalues EBANDS = -564.64992760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43374545 eV
energy without entropy = -90.45421213 energy(sigma->0) = -90.44056768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8108858E-03 (-0.1619384E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0422982 magnetization
Broyden mixing:
rms(total) = 0.31509E-02 rms(broyden)= 0.31506E-02
rms(prec ) = 0.39399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
6.0408 2.7965 2.2763 2.0417 0.9969 0.9969 1.1104 1.1104 1.0096 1.0096
0.9577 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.18493605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41835266
PAW double counting = 5748.02324566 -5686.57557384
entropy T*S EENTRO = 0.02048574
eigenvalues EBANDS = -564.56655494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43455634 eV
energy without entropy = -90.45504208 energy(sigma->0) = -90.44138492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1680292E-03 (-0.2821246E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0423190 magnetization
Broyden mixing:
rms(total) = 0.24408E-02 rms(broyden)= 0.24407E-02
rms(prec ) = 0.31321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.6678 3.2881 2.5035 2.0280 1.0944 1.0944 1.1381 1.1381 1.3633 1.1111
1.1111 0.8874 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.12969338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41403600
PAW double counting = 5747.45875905 -5686.01040228
entropy T*S EENTRO = 0.02045109
eigenvalues EBANDS = -564.61829928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43472437 eV
energy without entropy = -90.45517546 energy(sigma->0) = -90.44154140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3382867E-03 (-0.9443443E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0418134 magnetization
Broyden mixing:
rms(total) = 0.10360E-02 rms(broyden)= 0.10348E-02
rms(prec ) = 0.13471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
6.9435 3.7625 2.5658 2.1992 1.0537 1.0537 1.1084 1.1084 1.3381 1.1557
1.1557 0.9443 0.8479 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.17812589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41634205
PAW double counting = 5751.45291265 -5690.00502539
entropy T*S EENTRO = 0.02037089
eigenvalues EBANDS = -564.57196139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43506265 eV
energy without entropy = -90.45543354 energy(sigma->0) = -90.44185295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5076168E-04 (-0.2343582E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0417751 magnetization
Broyden mixing:
rms(total) = 0.59528E-03 rms(broyden)= 0.59455E-03
rms(prec ) = 0.76382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
7.2314 3.9068 2.5644 2.2078 1.6160 1.0474 1.0474 1.1124 1.1124 1.1454
1.1454 0.9478 0.8657 0.8195 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.16994131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41570635
PAW double counting = 5751.14586178 -5689.69799297
entropy T*S EENTRO = 0.02038986
eigenvalues EBANDS = -564.57956157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43511342 eV
energy without entropy = -90.45550328 energy(sigma->0) = -90.44191004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3543289E-04 (-0.8913817E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0417198 magnetization
Broyden mixing:
rms(total) = 0.64749E-03 rms(broyden)= 0.64732E-03
rms(prec ) = 0.81153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
7.5258 4.1617 2.6875 2.3584 1.8437 1.0894 1.0894 1.1040 1.1040 1.1620
1.1620 1.1439 0.9359 0.9359 0.9154 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.17807548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41645195
PAW double counting = 5751.06324452 -5689.61564172
entropy T*S EENTRO = 0.02040410
eigenvalues EBANDS = -564.57195665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43514885 eV
energy without entropy = -90.45555295 energy(sigma->0) = -90.44195022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.4075531E-04 (-0.6255730E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0416804 magnetization
Broyden mixing:
rms(total) = 0.46186E-03 rms(broyden)= 0.46179E-03
rms(prec ) = 0.58516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8953
7.6494 4.5494 2.8297 2.5007 2.1738 1.4979 1.0377 1.0377 1.1244 1.1244
1.0736 1.0736 1.0197 1.0197 0.8714 0.8714 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.17210532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41645877
PAW double counting = 5750.40980003 -5688.96220545
entropy T*S EENTRO = 0.02041108
eigenvalues EBANDS = -564.57797314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43518960 eV
energy without entropy = -90.45560068 energy(sigma->0) = -90.44199330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8011642E-05 (-0.3459536E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0416804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.79527324
-Hartree energ DENC = -2811.16258850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41593749
PAW double counting = 5749.93511185 -5688.48732997
entropy T*S EENTRO = 0.02040870
eigenvalues EBANDS = -564.58716162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43519762 eV
energy without entropy = -90.45560631 energy(sigma->0) = -90.44200051
--------------------------------------------------------------------------------------------------------
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 -79.7409 2 -79.7411 3 -79.6966 4 -79.5694 5 -93.1566
6 -93.1316 7 -92.9329 8 -92.8906 9 -39.7062 10 -39.7041
11 -39.6740 12 -39.6645 13 -39.5799 14 -39.5428 15 -39.8043
16 -39.8433 17 -39.9425 18 -43.8316
E-fermi : -5.8397 XC(G=0): -2.6552 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0080 2.00000
3 -23.6902 2.00000
4 -23.3850 2.00000
5 -14.1451 2.00000
6 -13.4245 2.00000
7 -12.6412 2.00000
8 -11.6185 2.00000
9 -10.6207 2.00000
10 -9.7476 2.00000
11 -9.4891 2.00000
12 -9.2560 2.00000
13 -9.0555 2.00000
14 -8.6183 2.00000
15 -8.4715 2.00000
16 -8.2256 2.00000
17 -7.9625 2.00000
18 -7.7947 2.00000
19 -7.1354 2.00000
20 -6.9283 2.00000
21 -6.7538 2.00000
22 -6.5691 2.00000
23 -6.3264 2.00310
24 -6.1993 2.02903
25 -5.9945 1.96620
26 -0.0190 0.00000
27 0.0505 0.00000
28 0.5253 0.00000
29 0.6484 0.00000
30 0.7134 0.00000
31 1.0830 0.00000
32 1.3707 0.00000
33 1.4901 0.00000
34 1.6369 0.00000
35 1.6578 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0085 2.00000
3 -23.6906 2.00000
4 -23.3854 2.00000
5 -14.1453 2.00000
6 -13.4248 2.00000
7 -12.6417 2.00000
8 -11.6189 2.00000
9 -10.6204 2.00000
10 -9.7474 2.00000
11 -9.4916 2.00000
12 -9.2565 2.00000
13 -9.0553 2.00000
14 -8.6187 2.00000
15 -8.4715 2.00000
16 -8.2253 2.00000
17 -7.9636 2.00000
18 -7.7954 2.00000
19 -7.1378 2.00000
20 -6.9301 2.00000
21 -6.7544 2.00000
22 -6.5701 2.00000
23 -6.3280 2.00300
24 -6.1942 2.03100
25 -6.0001 1.98102
26 0.0100 0.00000
27 0.1522 0.00000
28 0.5784 0.00000
29 0.6598 0.00000
30 0.7608 0.00000
31 0.9174 0.00000
32 1.2329 0.00000
33 1.4288 0.00000
34 1.6270 0.00000
35 1.6983 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0085 2.00000
3 -23.6906 2.00000
4 -23.3854 2.00000
5 -14.1450 2.00000
6 -13.4246 2.00000
7 -12.6426 2.00000
8 -11.6192 2.00000
9 -10.6187 2.00000
10 -9.7485 2.00000
11 -9.4899 2.00000
12 -9.2567 2.00000
13 -9.0552 2.00000
14 -8.6172 2.00000
15 -8.4752 2.00000
16 -8.2276 2.00000
17 -7.9665 2.00000
18 -7.7948 2.00000
19 -7.1342 2.00000
20 -6.9308 2.00000
21 -6.7586 2.00000
22 -6.5682 2.00000
23 -6.3226 2.00337
24 -6.1990 2.02914
25 -5.9904 1.95429
26 -0.0004 0.00000
27 0.0735 0.00000
28 0.4928 0.00000
29 0.6519 0.00000
30 0.9513 0.00000
31 0.9687 0.00000
32 1.0785 0.00000
33 1.4164 0.00000
34 1.5620 0.00000
35 1.7099 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0086 2.00000
3 -23.6907 2.00000
4 -23.3854 2.00000
5 -14.1454 2.00000
6 -13.4245 2.00000
7 -12.6417 2.00000
8 -11.6193 2.00000
9 -10.6206 2.00000
10 -9.7481 2.00000
11 -9.4904 2.00000
12 -9.2579 2.00000
13 -9.0539 2.00000
14 -8.6171 2.00000
15 -8.4722 2.00000
16 -8.2272 2.00000
17 -7.9638 2.00000
18 -7.7953 2.00000
19 -7.1367 2.00000
20 -6.9270 2.00000
21 -6.7549 2.00000
22 -6.5691 2.00000
23 -6.3279 2.00300
24 -6.2016 2.02812
25 -5.9952 1.96813
26 0.0055 0.00000
27 0.1704 0.00000
28 0.4602 0.00000
29 0.6678 0.00000
30 0.7815 0.00000
31 1.0008 0.00000
32 1.1704 0.00000
33 1.4107 0.00000
34 1.5818 0.00000
35 1.6651 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0085 2.00000
3 -23.6907 2.00000
4 -23.3854 2.00000
5 -14.1450 2.00000
6 -13.4246 2.00000
7 -12.6428 2.00000
8 -11.6189 2.00000
9 -10.6180 2.00000
10 -9.7478 2.00000
11 -9.4919 2.00000
12 -9.2568 2.00000
13 -9.0545 2.00000
14 -8.6171 2.00000
15 -8.4749 2.00000
16 -8.2268 2.00000
17 -7.9669 2.00000
18 -7.7948 2.00000
19 -7.1362 2.00000
20 -6.9315 2.00000
21 -6.7581 2.00000
22 -6.5684 2.00000
23 -6.3234 2.00331
24 -6.1933 2.03137
25 -5.9950 1.96761
26 0.0277 0.00000
27 0.1367 0.00000
28 0.5766 0.00000
29 0.7135 0.00000
30 0.8457 0.00000
31 1.0257 0.00000
32 1.1987 0.00000
33 1.2586 0.00000
34 1.4636 0.00000
35 1.5439 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0084 2.00000
3 -23.6906 2.00000
4 -23.3855 2.00000
5 -14.1451 2.00000
6 -13.4243 2.00000
7 -12.6429 2.00000
8 -11.6192 2.00000
9 -10.6183 2.00000
10 -9.7485 2.00000
11 -9.4906 2.00000
12 -9.2583 2.00000
13 -9.0532 2.00000
14 -8.6154 2.00000
15 -8.4755 2.00000
16 -8.2287 2.00000
17 -7.9671 2.00000
18 -7.7948 2.00000
19 -7.1349 2.00000
20 -6.9284 2.00000
21 -6.7588 2.00000
22 -6.5673 2.00000
23 -6.3236 2.00330
24 -6.2005 2.02855
25 -5.9900 1.95324
26 0.0360 0.00000
27 0.1440 0.00000
28 0.5168 0.00000
29 0.6733 0.00000
30 0.8282 0.00000
31 1.0097 0.00000
32 1.1105 0.00000
33 1.2922 0.00000
34 1.4564 0.00000
35 1.7454 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -24.0086 2.00000
3 -23.6906 2.00000
4 -23.3855 2.00000
5 -14.1454 2.00000
6 -13.4245 2.00000
7 -12.6419 2.00000
8 -11.6189 2.00000
9 -10.6199 2.00000
10 -9.7474 2.00000
11 -9.4922 2.00000
12 -9.2581 2.00000
13 -9.0532 2.00000
14 -8.6169 2.00000
15 -8.4719 2.00000
16 -8.2264 2.00000
17 -7.9642 2.00000
18 -7.7955 2.00000
19 -7.1386 2.00000
20 -6.9279 2.00000
21 -6.7544 2.00000
22 -6.5694 2.00000
23 -6.3289 2.00294
24 -6.1957 2.03041
25 -5.9997 1.98014
26 0.0222 0.00000
27 0.2490 0.00000
28 0.6052 0.00000
29 0.6609 0.00000
30 0.8104 0.00000
31 0.9851 0.00000
32 1.1848 0.00000
33 1.2618 0.00000
34 1.3919 0.00000
35 1.5666 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0081 2.00000
3 -23.6902 2.00000
4 -23.3850 2.00000
5 -14.1449 2.00000
6 -13.4241 2.00000
7 -12.6427 2.00000
8 -11.6186 2.00000
9 -10.6174 2.00000
10 -9.7476 2.00000
11 -9.4922 2.00000
12 -9.2580 2.00000
13 -9.0521 2.00000
14 -8.6148 2.00000
15 -8.4748 2.00000
16 -8.2275 2.00000
17 -7.9671 2.00000
18 -7.7943 2.00000
19 -7.1363 2.00000
20 -6.9287 2.00000
21 -6.7580 2.00000
22 -6.5673 2.00000
23 -6.3237 2.00328
24 -6.1942 2.03101
25 -5.9942 1.96542
26 0.0606 0.00000
27 0.2027 0.00000
28 0.5695 0.00000
29 0.6614 0.00000
30 0.9476 0.00000
31 1.0863 0.00000
32 1.1439 0.00000
33 1.2850 0.00000
34 1.4240 0.00000
35 1.5317 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
13.688 -16.773 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.773 20.582 0.050 0.024 -0.002 -0.063 -0.031 0.003
-0.039 0.050 -10.256 0.015 -0.038 12.670 -0.020 0.051
-0.019 0.024 0.015 -10.264 0.064 -0.020 12.681 -0.086
0.002 -0.002 -0.038 0.064 -10.356 0.051 -0.086 12.804
0.049 -0.063 12.670 -0.020 0.051 -15.571 0.027 -0.069
0.024 -0.031 -0.020 12.681 -0.086 0.027 -15.587 0.115
-0.002 0.003 0.051 -0.086 12.804 -0.069 0.115 -15.751
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.137 0.065 -0.004 0.055 0.026 -0.002
0.578 0.141 0.127 0.062 -0.006 0.025 0.012 -0.001
0.137 0.127 2.267 -0.028 0.078 0.277 -0.020 0.053
0.065 0.062 -0.028 2.297 -0.130 -0.020 0.291 -0.088
-0.004 -0.006 0.078 -0.130 2.469 0.053 -0.089 0.414
0.055 0.025 0.277 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.088 0.414 0.015 -0.025 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 0.95217 889.55745 -47.71637 -54.55330 -57.83430 -602.29135
Hartree 726.11505 1336.87430 748.16695 -53.29901 -28.78756 -425.55250
E(xc) -204.15251 -203.62651 -204.45173 0.04349 -0.06084 -0.38200
Local -1300.51676 -2784.59987 -1294.83103 113.63344 82.33996 1011.18943
n-local 17.22380 16.55556 16.04940 0.46012 -0.64520 -0.23967
augment 6.82425 6.74368 8.15198 -0.45897 0.32047 0.70111
Kinetic 743.20429 728.21838 764.15536 -5.85893 4.73251 16.47751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8166405 -2.7439535 -2.9423745 -0.0331625 0.0650426 -0.0974600
in kB -4.5127576 -4.3963001 -4.7142058 -0.0531321 0.1042098 -0.1561482
external PRESSURE = -4.5410878 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
-----------------------------------------------------------------------------------------------
-.279E+02 0.170E+03 0.562E+02 0.286E+02 -.187E+03 -.640E+02 -.854E+00 0.160E+02 0.789E+01 -.203E-03 0.109E-03 0.404E-03
-.555E+02 -.366E+02 0.141E+03 0.513E+02 0.312E+02 -.157E+03 0.418E+01 0.521E+01 0.167E+02 0.173E-03 -.189E-03 -.901E-03
0.133E+02 0.536E+02 -.127E+03 -.507E+00 -.554E+02 0.136E+03 -.127E+02 0.157E+01 -.906E+01 0.109E-03 -.396E-03 0.215E-03
0.105E+03 -.165E+03 0.194E+02 -.140E+03 0.175E+03 -.317E+02 0.347E+02 -.101E+02 0.123E+02 -.737E-03 0.905E-03 0.375E-03
0.109E+03 0.134E+03 0.841E-01 -.112E+03 -.136E+03 -.327E+00 0.299E+01 0.238E+01 0.268E+00 -.569E-03 -.337E-03 0.464E-03
-.157E+03 0.648E+02 0.158E+02 0.161E+03 -.659E+02 -.152E+02 -.362E+01 0.120E+01 -.731E+00 0.319E-03 0.103E-02 -.589E-03
0.812E+02 -.281E+02 -.144E+03 -.829E+02 0.294E+02 0.147E+03 0.159E+01 -.108E+01 -.265E+01 -.182E-03 0.761E-03 -.166E-03
-.197E+02 -.145E+03 0.401E+02 0.190E+02 0.148E+03 -.401E+02 0.623E+00 -.302E+01 0.111E-01 0.644E-04 -.754E-03 -.189E-03
0.939E+01 0.438E+02 -.238E+02 -.942E+01 -.466E+02 0.255E+02 0.389E-01 0.272E+01 -.168E+01 -.654E-04 -.835E-04 0.721E-04
0.441E+02 0.131E+02 0.279E+02 -.466E+02 -.129E+02 -.299E+02 0.248E+01 -.186E+00 0.198E+01 -.552E-04 -.398E-04 0.672E-04
-.326E+02 0.296E+02 0.314E+02 0.341E+02 -.315E+02 -.336E+02 -.152E+01 0.183E+01 0.220E+01 0.323E-04 0.903E-05 -.690E-04
-.417E+02 -.220E+00 -.310E+02 0.436E+02 0.861E+00 0.335E+02 -.183E+01 -.644E+00 -.248E+01 0.587E-04 0.313E-04 0.441E-04
0.482E+02 0.220E+01 -.191E+02 -.514E+02 -.263E+01 0.195E+02 0.316E+01 0.415E+00 -.399E+00 -.788E-04 0.396E-04 0.324E-04
-.111E+02 -.115E+02 -.463E+02 0.126E+02 0.121E+02 0.490E+02 -.150E+01 -.557E+00 -.272E+01 0.125E-04 0.731E-04 0.748E-04
0.296E+02 -.234E+02 0.229E+02 -.326E+02 0.242E+02 -.238E+02 0.295E+01 -.744E+00 0.865E+00 0.295E-04 0.415E-05 -.156E-04
-.268E+02 -.271E+02 0.255E+02 0.289E+02 0.285E+02 -.274E+02 -.210E+01 -.143E+01 0.185E+01 -.178E-04 -.129E-05 -.444E-04
-.184E+02 -.286E+02 -.249E+02 0.188E+02 0.295E+02 0.277E+02 -.502E+00 -.947E+00 -.278E+01 -.194E-04 0.330E-04 0.137E-04
-.702E+02 -.555E+02 0.126E+02 0.775E+02 0.588E+02 -.143E+02 -.729E+01 -.328E+01 0.181E+01 -.539E-03 -.106E-03 0.161E-03
-----------------------------------------------------------------------------------------------
-.208E+02 -.935E+01 -.233E+02 0.426E-13 0.149E-12 0.711E-14 0.208E+02 0.936E+01 0.233E+02 -.167E-02 0.109E-02 -.495E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65224 2.52949 4.76594 -0.137429 -0.057008 0.064282
5.56293 4.76592 3.54082 0.021458 -0.122562 0.021267
3.25177 3.77512 6.70432 0.097255 -0.171422 -0.081306
2.67115 6.42368 6.28602 0.109275 -0.040217 -0.003628
3.27372 2.51063 5.65862 0.042531 0.066865 0.025390
5.97657 3.35385 4.27470 0.101486 0.133695 -0.090477
2.57045 5.13593 7.31945 -0.080970 0.175932 0.019821
5.37341 6.39452 3.63729 -0.016220 0.058408 0.002778
3.25687 1.24715 6.43832 0.009995 -0.027180 0.019599
2.11121 2.59886 4.73607 -0.043222 0.000116 -0.041483
6.67312 2.51530 3.27141 0.013863 -0.036721 -0.019661
6.83992 3.66242 5.44815 0.004869 -0.003903 0.043231
1.11329 4.93516 7.50467 -0.051306 -0.008703 0.018643
3.28268 5.40162 8.59877 0.014140 0.013150 0.005740
3.98842 6.75063 3.22777 -0.021996 0.021391 -0.040553
6.36824 7.07166 2.76004 0.004657 0.004880 -0.005305
5.58399 6.86158 5.04852 -0.011478 -0.005049 0.023202
3.55086 6.79166 6.08970 -0.056908 -0.001669 0.038460
-----------------------------------------------------------------------------------
total drift: 0.013237 0.005937 -0.000619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4351976159 eV
energy without entropy= -90.4556063119 energy(sigma->0) = -90.44200051
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.233 2.976 0.005 4.214
3 1.235 2.979 0.004 4.218
4 1.246 2.942 0.010 4.198
5 0.671 0.957 0.307 1.936
6 0.671 0.960 0.310 1.941
7 0.675 0.963 0.302 1.941
8 0.687 0.980 0.207 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.235
User time (sec): 160.399
System time (sec): 0.836
Elapsed time (sec): 161.740
Maximum memory used (kb): 893064.
Average memory used (kb): N/A
Minor page faults: 168782
Major page faults: 0
Voluntary context switches: 5590