./iterations/neb0_image01_iter103_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 01:16:55
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 0.467 0.243 0.473- 6 1.64 5 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.64
3 0.332 0.380 0.660- 5 1.64 7 1.65
4 0.268 0.644 0.621- 18 0.97 7 1.65
5 0.328 0.250 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.546 0.849- 7 1.49
15 0.390 0.672 0.342- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.510- 8 1.50
18 0.351 0.696 0.618- 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)
0.467261180 0.242854680 0.473381280
0.552519690 0.475639210 0.365333410
0.331519310 0.379909690 0.660088730
0.268382220 0.644201940 0.621391340
0.328027920 0.249513290 0.560403310
0.598264380 0.332093320 0.430222730
0.262497590 0.515046810 0.724348700
0.531430920 0.638638570 0.372101340
0.320222160 0.126013870 0.642906600
0.213379950 0.259373370 0.465702750
0.670896280 0.255516020 0.325854290
0.683418510 0.356756980 0.550318690
0.117783360 0.489885100 0.747869370
0.338240710 0.545725270 0.848984840
0.389682740 0.672057680 0.341774920
0.621662210 0.704145310 0.273030890
0.564391730 0.689443060 0.509507050
0.350505290 0.695703780 0.617837770
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)
0.46726118 0.24285468 0.47338128
0.55251969 0.47563921 0.36533341
0.33151931 0.37990969 0.66008873
0.26838222 0.64420194 0.62139134
0.32802792 0.24951329 0.56040331
0.59826438 0.33209332 0.43022273
0.26249759 0.51504681 0.72434870
0.53143092 0.63863857 0.37210134
0.32022216 0.12601387 0.64290660
0.21337995 0.25937337 0.46570275
0.67089628 0.25551602 0.32585429
0.68341851 0.35675698 0.55031869
0.11778336 0.48988510 0.74786937
0.33824071 0.54572527 0.84898484
0.38968274 0.67205768 0.34177492
0.62166221 0.70414531 0.27303089
0.56439173 0.68944306 0.50950705
0.35050529 0.69570378 0.61783777
position of ions in cartesian coordinates (Angst):
4.67261180 2.42854680 4.73381280
5.52519690 4.75639210 3.65333410
3.31519310 3.79909690 6.60088730
2.68382220 6.44201940 6.21391340
3.28027920 2.49513290 5.60403310
5.98264380 3.32093320 4.30222730
2.62497590 5.15046810 7.24348700
5.31430920 6.38638570 3.72101340
3.20222160 1.26013870 6.42906600
2.13379950 2.59373370 4.65702750
6.70896280 2.55516020 3.25854290
6.83418510 3.56756980 5.50318690
1.17783360 4.89885100 7.47869370
3.38240710 5.45725270 8.48984840
3.89682740 6.72057680 3.41774920
6.21662210 7.04145310 2.73030890
5.64391730 6.89443060 5.09507050
3.50505290 6.95703780 6.17837770
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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) : 0.3663097E+03 (-0.1429668E+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 = 868.26060588
-Hartree energ DENC = -2663.00780656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86043011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00601679
eigenvalues EBANDS = -271.52233865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30969197 eV
energy without entropy = 366.31570876 energy(sigma->0) = 366.31169757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629125E+03 (-0.3495818E+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 = 868.26060588
-Hartree energ DENC = -2663.00780656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86043011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273958
eigenvalues EBANDS = -634.44359318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39719382 eV
energy without entropy = 3.39445424 energy(sigma->0) = 3.39628063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9907231E+02 (-0.9872862E+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 = 868.26060588
-Hartree energ DENC = -2663.00780656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86043011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02048127
eigenvalues EBANDS = -733.53364549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67511681 eV
energy without entropy = -95.69559808 energy(sigma->0) = -95.68194390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4511577E+01 (-0.4502172E+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 = 868.26060588
-Hartree energ DENC = -2663.00780656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86043011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664188
eigenvalues EBANDS = -738.05138328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18669398 eV
energy without entropy = -100.21333587 energy(sigma->0) = -100.19557461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9063027E-01 (-0.9057533E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6710442 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22181E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2663.00780656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86043011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620898
eigenvalues EBANDS = -738.14158065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27732425 eV
energy without entropy = -100.30353323 energy(sigma->0) = -100.28606058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8600792E+01 (-0.3110954E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1071594 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2765.83613981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61633375
PAW double counting = 3101.63293505 -3040.04264560
entropy T*S EENTRO = 0.01816396
eigenvalues EBANDS = -631.96093640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67653196 eV
energy without entropy = -91.69469593 energy(sigma->0) = -91.68258662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8068877E+00 (-0.1818679E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0213196 magnetization
Broyden mixing:
rms(total) = 0.48359E+00 rms(broyden)= 0.48353E+00
rms(prec ) = 0.58948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1380 1.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2791.79950691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69168610
PAW double counting = 4716.77934510 -4655.29584478
entropy T*S EENTRO = 0.01675259
eigenvalues EBANDS = -607.15783342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86964426 eV
energy without entropy = -90.88639684 energy(sigma->0) = -90.87522845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3787803E+00 (-0.5557870E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0443544 magnetization
Broyden mixing:
rms(total) = 0.16745E+00 rms(broyden)= 0.16744E+00
rms(prec ) = 0.22763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2067 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2806.79827292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93279272
PAW double counting = 5431.52172376 -5370.04038587
entropy T*S EENTRO = 0.01617786
eigenvalues EBANDS = -593.01865664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49086401 eV
energy without entropy = -90.50704187 energy(sigma->0) = -90.49625663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8444618E-01 (-0.1351241E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0474984 magnetization
Broyden mixing:
rms(total) = 0.42669E-01 rms(broyden)= 0.42646E-01
rms(prec ) = 0.84558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.3740 1.1066 1.1066 1.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2822.79873663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96343582
PAW double counting = 5739.28742131 -5677.86196590
entropy T*S EENTRO = 0.01587147
eigenvalues EBANDS = -577.90820097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40641783 eV
energy without entropy = -90.42228930 energy(sigma->0) = -90.41170832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5232959E-02 (-0.4579839E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0365795 magnetization
Broyden mixing:
rms(total) = 0.31607E-01 rms(broyden)= 0.31593E-01
rms(prec ) = 0.53620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.2892 2.2892 0.9126 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2831.49620242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32865951
PAW double counting = 5773.83256274 -5712.42125057
entropy T*S EENTRO = 0.01558026
eigenvalues EBANDS = -569.55629146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40118487 eV
energy without entropy = -90.41676513 energy(sigma->0) = -90.40637829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3893983E-02 (-0.6786248E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0388657 magnetization
Broyden mixing:
rms(total) = 0.13848E-01 rms(broyden)= 0.13846E-01
rms(prec ) = 0.32086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.6875 1.9268 1.0266 1.1929 1.2390 1.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2832.50302074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27995977
PAW double counting = 5721.56973213 -5660.12584952
entropy T*S EENTRO = 0.01544122
eigenvalues EBANDS = -568.53709878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40507885 eV
energy without entropy = -90.42052007 energy(sigma->0) = -90.41022593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3555295E-02 (-0.6939514E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0432416 magnetization
Broyden mixing:
rms(total) = 0.12856E-01 rms(broyden)= 0.12845E-01
rms(prec ) = 0.22871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
2.6718 2.5633 0.9512 1.1275 1.1275 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2834.90615253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35054392
PAW double counting = 5719.76106496 -5658.30393941
entropy T*S EENTRO = 0.01531881
eigenvalues EBANDS = -566.22122697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40863415 eV
energy without entropy = -90.42395295 energy(sigma->0) = -90.41374042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2642178E-02 (-0.1470809E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0421090 magnetization
Broyden mixing:
rms(total) = 0.76240E-02 rms(broyden)= 0.76229E-02
rms(prec ) = 0.14589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
3.3758 2.5175 2.0868 0.9313 1.0897 1.0897 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2835.75829834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33638776
PAW double counting = 5700.87047937 -5639.41089015
entropy T*S EENTRO = 0.01531598
eigenvalues EBANDS = -565.36002802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41127633 eV
energy without entropy = -90.42659231 energy(sigma->0) = -90.41638165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2968316E-02 (-0.1416286E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0406231 magnetization
Broyden mixing:
rms(total) = 0.59676E-02 rms(broyden)= 0.59642E-02
rms(prec ) = 0.93317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.3912 2.4818 2.3601 1.1408 1.1408 1.0689 0.8958 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.20786977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37266934
PAW double counting = 5711.71326896 -5650.25472275
entropy T*S EENTRO = 0.01526305
eigenvalues EBANDS = -563.94861054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41424464 eV
energy without entropy = -90.42950769 energy(sigma->0) = -90.41933233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2034852E-02 (-0.3825278E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0395898 magnetization
Broyden mixing:
rms(total) = 0.46173E-02 rms(broyden)= 0.46160E-02
rms(prec ) = 0.67411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
5.0912 2.6535 2.3567 1.0731 1.0731 1.3875 1.0691 1.0691 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.71540283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38601541
PAW double counting = 5716.15668956 -5654.70099664
entropy T*S EENTRO = 0.01522574
eigenvalues EBANDS = -563.45356781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41627949 eV
energy without entropy = -90.43150523 energy(sigma->0) = -90.42135474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1336123E-02 (-0.7935337E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0415219 magnetization
Broyden mixing:
rms(total) = 0.36402E-02 rms(broyden)= 0.36359E-02
rms(prec ) = 0.50484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8688
5.8645 3.0325 2.6289 1.7629 1.0172 1.0172 1.1464 1.1464 1.1203 0.9624
0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.65040395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37221562
PAW double counting = 5710.63878473 -5649.17867361
entropy T*S EENTRO = 0.01521159
eigenvalues EBANDS = -563.51050707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41761562 eV
energy without entropy = -90.43282721 energy(sigma->0) = -90.42268615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8167266E-03 (-0.1793804E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0414558 magnetization
Broyden mixing:
rms(total) = 0.21905E-02 rms(broyden)= 0.21900E-02
rms(prec ) = 0.27762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
6.3784 3.0265 2.4792 2.0435 0.9975 0.9975 1.1321 1.1321 1.0026 1.0026
0.9585 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.72174208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37186388
PAW double counting = 5712.68322331 -5651.22352580
entropy T*S EENTRO = 0.01522266
eigenvalues EBANDS = -563.43923139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41843234 eV
energy without entropy = -90.43365500 energy(sigma->0) = -90.42350656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1474804E-03 (-0.3869501E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0414281 magnetization
Broyden mixing:
rms(total) = 0.14322E-02 rms(broyden)= 0.14319E-02
rms(prec ) = 0.18849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
6.6137 3.3020 2.5238 2.5238 1.6528 1.0183 1.0183 1.1562 1.1562 1.0696
1.0696 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.67473102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36887968
PAW double counting = 5712.05784362 -5650.59774249
entropy T*S EENTRO = 0.01521939
eigenvalues EBANDS = -563.48380607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41857983 eV
energy without entropy = -90.43379922 energy(sigma->0) = -90.42365296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2617191E-03 (-0.6659153E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0409243 magnetization
Broyden mixing:
rms(total) = 0.59842E-03 rms(broyden)= 0.59728E-03
rms(prec ) = 0.79273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.2731 4.0028 2.6394 2.3164 1.6506 0.9939 0.9939 1.1023 1.1023 1.0722
1.0722 0.9429 0.8670 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.69441823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37033951
PAW double counting = 5714.42515326 -5652.96559622
entropy T*S EENTRO = 0.01521502
eigenvalues EBANDS = -563.46529195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41884154 eV
energy without entropy = -90.43405656 energy(sigma->0) = -90.42391322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2035172E-04 (-0.5593720E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0409009 magnetization
Broyden mixing:
rms(total) = 0.61364E-03 rms(broyden)= 0.61352E-03
rms(prec ) = 0.76781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.3767 4.0427 2.6616 2.1927 1.9075 1.0588 1.0588 1.1001 1.1001 1.1510
1.1510 0.9557 0.9557 0.9454 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.69062598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37015558
PAW double counting = 5714.34275542 -5652.88325486
entropy T*S EENTRO = 0.01521605
eigenvalues EBANDS = -563.46886517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41886190 eV
energy without entropy = -90.43407794 energy(sigma->0) = -90.42393391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3685475E-04 (-0.6557738E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0409399 magnetization
Broyden mixing:
rms(total) = 0.45903E-03 rms(broyden)= 0.45886E-03
rms(prec ) = 0.58204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.6912 4.6042 2.7288 2.7288 2.0594 1.0250 1.0250 1.1407 1.1407 1.3892
1.1419 1.1419 0.9077 0.9077 0.8840 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.69033599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37046433
PAW double counting = 5713.71937909 -5652.26002079
entropy T*S EENTRO = 0.01521795
eigenvalues EBANDS = -563.46936042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41889875 eV
energy without entropy = -90.43411670 energy(sigma->0) = -90.42397140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2202055E-04 (-0.3839730E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0409618 magnetization
Broyden mixing:
rms(total) = 0.31811E-03 rms(broyden)= 0.31807E-03
rms(prec ) = 0.40174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.7701 4.6243 2.7579 2.7579 2.1263 1.7079 1.0130 1.0130 1.0850 1.0850
1.0966 1.0966 0.9163 0.9163 0.8808 0.8808 0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.67731782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36984092
PAW double counting = 5713.09514023 -5651.63572671
entropy T*S EENTRO = 0.01521710
eigenvalues EBANDS = -563.48183156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41892077 eV
energy without entropy = -90.43413787 energy(sigma->0) = -90.42399314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2573222E-05 (-0.3385579E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0409618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.26060588
-Hartree energ DENC = -2837.67136643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36945522
PAW double counting = 5712.92510479 -5651.46557320
entropy T*S EENTRO = 0.01521506
eigenvalues EBANDS = -563.48751584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41892334 eV
energy without entropy = -90.43413840 energy(sigma->0) = -90.42399503
--------------------------------------------------------------------------------------------------------
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 -79.6562 2 -79.7095 3 -79.6786 4 -79.6402 5 -93.1176
6 -93.1003 7 -93.0057 8 -92.8385 9 -39.6579 10 -39.6387
11 -39.6329 12 -39.6165 13 -39.6482 14 -39.6253 15 -39.7378
16 -39.7586 17 -39.8667 18 -43.9561
E-fermi : -5.7850 XC(G=0): -2.6531 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0181 2.00000
3 -23.6724 2.00000
4 -23.3364 2.00000
5 -14.0713 2.00000
6 -13.4364 2.00000
7 -12.5990 2.00000
8 -11.5768 2.00000
9 -10.5641 2.00000
10 -9.7768 2.00000
11 -9.4436 2.00000
12 -9.3202 2.00000
13 -8.9927 2.00000
14 -8.6207 2.00000
15 -8.4612 2.00000
16 -8.2116 2.00000
17 -7.8938 2.00000
18 -7.7180 2.00000
19 -7.1077 2.00000
20 -6.9346 2.00000
21 -6.7073 2.00000
22 -6.5519 2.00000
23 -6.3401 2.00062
24 -6.2096 2.01054
25 -5.9494 1.99093
26 0.0061 0.00000
27 0.0236 0.00000
28 0.5504 0.00000
29 0.6369 0.00000
30 0.7153 0.00000
31 1.1303 0.00000
32 1.3835 0.00000
33 1.5199 0.00000
34 1.6300 0.00000
35 1.6782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0187 2.00000
3 -23.6729 2.00000
4 -23.3369 2.00000
5 -14.0715 2.00000
6 -13.4366 2.00000
7 -12.5995 2.00000
8 -11.5772 2.00000
9 -10.5636 2.00000
10 -9.7767 2.00000
11 -9.4458 2.00000
12 -9.3209 2.00000
13 -8.9926 2.00000
14 -8.6212 2.00000
15 -8.4610 2.00000
16 -8.2115 2.00000
17 -7.8949 2.00000
18 -7.7185 2.00000
19 -7.1103 2.00000
20 -6.9361 2.00000
21 -6.7080 2.00000
22 -6.5527 2.00000
23 -6.3424 2.00058
24 -6.2054 2.01135
25 -5.9533 1.99986
26 0.0310 0.00000
27 0.1357 0.00000
28 0.5612 0.00000
29 0.6685 0.00000
30 0.7612 0.00000
31 0.9367 0.00000
32 1.2817 0.00000
33 1.4456 0.00000
34 1.6577 0.00000
35 1.6921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0187 2.00000
3 -23.6728 2.00000
4 -23.3368 2.00000
5 -14.0711 2.00000
6 -13.4364 2.00000
7 -12.6009 2.00000
8 -11.5776 2.00000
9 -10.5616 2.00000
10 -9.7771 2.00000
11 -9.4438 2.00000
12 -9.3227 2.00000
13 -8.9924 2.00000
14 -8.6198 2.00000
15 -8.4653 2.00000
16 -8.2135 2.00000
17 -7.8971 2.00000
18 -7.7180 2.00000
19 -7.1067 2.00000
20 -6.9363 2.00000
21 -6.7072 2.00000
22 -6.5543 2.00000
23 -6.3377 2.00066
24 -6.2101 2.01044
25 -5.9439 1.97712
26 0.0128 0.00000
27 0.0419 0.00000
28 0.5015 0.00000
29 0.6630 0.00000
30 0.9456 0.00000
31 0.9780 0.00000
32 1.1126 0.00000
33 1.4861 0.00000
34 1.5717 0.00000
35 1.7080 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0186 2.00000
3 -23.6728 2.00000
4 -23.3368 2.00000
5 -14.0716 2.00000
6 -13.4364 2.00000
7 -12.5994 2.00000
8 -11.5776 2.00000
9 -10.5638 2.00000
10 -9.7775 2.00000
11 -9.4452 2.00000
12 -9.3207 2.00000
13 -8.9922 2.00000
14 -8.6202 2.00000
15 -8.4616 2.00000
16 -8.2127 2.00000
17 -7.8948 2.00000
18 -7.7188 2.00000
19 -7.1095 2.00000
20 -6.9332 2.00000
21 -6.7076 2.00000
22 -6.5527 2.00000
23 -6.3423 2.00059
24 -6.2105 2.01037
25 -5.9505 1.99356
26 0.0316 0.00000
27 0.1445 0.00000
28 0.4714 0.00000
29 0.6939 0.00000
30 0.7630 0.00000
31 1.0066 0.00000
32 1.2314 0.00000
33 1.4143 0.00000
34 1.5997 0.00000
35 1.7094 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -24.0187 2.00000
3 -23.6729 2.00000
4 -23.3367 2.00000
5 -14.0711 2.00000
6 -13.4364 2.00000
7 -12.6010 2.00000
8 -11.5773 2.00000
9 -10.5609 2.00000
10 -9.7766 2.00000
11 -9.4456 2.00000
12 -9.3229 2.00000
13 -8.9918 2.00000
14 -8.6196 2.00000
15 -8.4648 2.00000
16 -8.2127 2.00000
17 -7.8976 2.00000
18 -7.7179 2.00000
19 -7.1087 2.00000
20 -6.9370 2.00000
21 -6.7070 2.00000
22 -6.5546 2.00000
23 -6.3393 2.00063
24 -6.2050 2.01143
25 -5.9471 1.98541
26 0.0337 0.00000
27 0.1185 0.00000
28 0.5882 0.00000
29 0.7051 0.00000
30 0.8353 0.00000
31 1.0293 0.00000
32 1.1999 0.00000
33 1.2959 0.00000
34 1.5296 0.00000
35 1.5658 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -24.0186 2.00000
3 -23.6728 2.00000
4 -23.3369 2.00000
5 -14.0711 2.00000
6 -13.4361 2.00000
7 -12.6011 2.00000
8 -11.5776 2.00000
9 -10.5611 2.00000
10 -9.7775 2.00000
11 -9.4448 2.00000
12 -9.3228 2.00000
13 -8.9913 2.00000
14 -8.6187 2.00000
15 -8.4654 2.00000
16 -8.2139 2.00000
17 -7.8976 2.00000
18 -7.7182 2.00000
19 -7.1076 2.00000
20 -6.9342 2.00000
21 -6.7068 2.00000
22 -6.5545 2.00000
23 -6.3391 2.00064
24 -6.2102 2.01043
25 -5.9437 1.97670
26 0.0801 0.00000
27 0.0913 0.00000
28 0.4994 0.00000
29 0.6996 0.00000
30 0.8208 0.00000
31 1.0217 0.00000
32 1.1443 0.00000
33 1.3612 0.00000
34 1.4821 0.00000
35 1.7350 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -24.0186 2.00000
3 -23.6727 2.00000
4 -23.3369 2.00000
5 -14.0716 2.00000
6 -13.4364 2.00000
7 -12.5996 2.00000
8 -11.5774 2.00000
9 -10.5631 2.00000
10 -9.7770 2.00000
11 -9.4468 2.00000
12 -9.3210 2.00000
13 -8.9916 2.00000
14 -8.6200 2.00000
15 -8.4611 2.00000
16 -8.2120 2.00000
17 -7.8954 2.00000
18 -7.7187 2.00000
19 -7.1114 2.00000
20 -6.9340 2.00000
21 -6.7072 2.00000
22 -6.5531 2.00000
23 -6.3439 2.00056
24 -6.2054 2.01135
25 -5.9535 2.00016
26 0.0429 0.00000
27 0.2329 0.00000
28 0.6051 0.00000
29 0.6671 0.00000
30 0.8270 0.00000
31 0.9733 0.00000
32 1.1973 0.00000
33 1.2887 0.00000
34 1.4355 0.00000
35 1.5750 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0182 2.00000
3 -23.6724 2.00000
4 -23.3365 2.00000
5 -14.0710 2.00000
6 -13.4360 2.00000
7 -12.6008 2.00000
8 -11.5771 2.00000
9 -10.5602 2.00000
10 -9.7766 2.00000
11 -9.4462 2.00000
12 -9.3228 2.00000
13 -8.9903 2.00000
14 -8.6181 2.00000
15 -8.4644 2.00000
16 -8.2129 2.00000
17 -7.8977 2.00000
18 -7.7176 2.00000
19 -7.1091 2.00000
20 -6.9343 2.00000
21 -6.7059 2.00000
22 -6.5546 2.00000
23 -6.3401 2.00062
24 -6.2045 2.01152
25 -5.9465 1.98391
26 0.0817 0.00000
27 0.1729 0.00000
28 0.5817 0.00000
29 0.6411 0.00000
30 0.9347 0.00000
31 1.1074 0.00000
32 1.1632 0.00000
33 1.3050 0.00000
34 1.4878 0.00000
35 1.5572 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
13.674 -16.754 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.754 20.557 0.058 0.027 -0.005 -0.073 -0.034 0.006
-0.045 0.058 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.245 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.781
0.057 -0.073 12.652 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.006 0.049 -0.081 12.781 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.158 0.072 -0.013 0.064 0.029 -0.005
0.572 0.140 0.148 0.068 -0.013 0.029 0.013 -0.002
0.158 0.148 2.270 -0.022 0.072 0.281 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.286 -0.083
-0.013 -0.013 0.072 -0.120 2.461 0.050 -0.083 0.413
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.413 0.014 -0.023 0.077
------------------------ 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 6.33666 974.63995 -112.71807 -58.71467 -34.03540 -583.97467
Hartree 736.25193 1398.40222 703.03856 -59.78713 -16.66068 -424.46836
E(xc) -204.11929 -203.46281 -204.43053 0.06766 -0.01464 -0.29803
Local -1318.30562 -2926.24006 -1187.19467 126.48050 48.67945 996.82138
n-local 17.14384 16.42439 15.89736 0.53933 -0.64645 -0.25416
augment 6.95515 6.48498 8.29378 -0.62290 0.19134 0.43116
Kinetic 745.16370 723.02743 766.51430 -7.88537 2.36853 11.54068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0405713 -3.1908235 -3.0662238 0.0774143 -0.1178335 -0.2020056
in kB -4.8715344 -5.1122650 -4.9126342 0.1240315 -0.1887901 -0.3236487
external PRESSURE = -4.9654779 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.183E+03 0.614E+02 0.331E+02 -.202E+03 -.700E+02 -.165E+01 0.186E+02 0.865E+01 -.128E-03 -.263E-03 0.260E-03
-.586E+02 -.422E+02 0.135E+03 0.538E+02 0.378E+02 -.150E+03 0.474E+01 0.440E+01 0.146E+02 0.509E-03 0.357E-03 0.439E-04
0.128E+02 0.474E+02 -.126E+03 0.115E+01 -.479E+02 0.133E+03 -.140E+02 0.531E+00 -.752E+01 -.653E-03 -.347E-03 0.299E-04
0.111E+03 -.157E+03 0.247E+02 -.144E+03 0.161E+03 -.433E+02 0.332E+02 -.426E+01 0.186E+02 -.802E-03 0.731E-03 0.235E-03
0.117E+03 0.132E+03 -.179E+01 -.119E+03 -.134E+03 0.147E+01 0.271E+01 0.219E+01 0.310E+00 -.713E-03 -.849E-03 -.255E-05
-.162E+03 0.634E+02 0.178E+02 0.165E+03 -.645E+02 -.172E+02 -.358E+01 0.110E+01 -.580E+00 0.840E-03 -.610E-03 0.274E-03
0.803E+02 -.249E+02 -.147E+03 -.817E+02 0.264E+02 0.149E+03 0.143E+01 -.154E+01 -.288E+01 -.536E-03 0.125E-02 0.350E-04
-.207E+02 -.144E+03 0.436E+02 0.200E+02 0.148E+03 -.438E+02 0.741E+00 -.332E+01 0.122E+00 -.136E-03 0.116E-02 0.809E-05
0.116E+02 0.427E+02 -.252E+02 -.117E+02 -.454E+02 0.269E+02 0.165E+00 0.264E+01 -.177E+01 -.777E-04 -.883E-04 0.143E-04
0.441E+02 0.126E+02 0.285E+02 -.465E+02 -.124E+02 -.304E+02 0.242E+01 -.202E+00 0.202E+01 -.427E-04 -.692E-04 0.699E-04
-.336E+02 0.274E+02 0.327E+02 0.351E+02 -.290E+02 -.349E+02 -.157E+01 0.166E+01 0.226E+01 0.618E-04 -.727E-04 -.143E-04
-.419E+02 0.128E+01 -.315E+02 0.436E+02 -.757E+00 0.340E+02 -.179E+01 -.503E+00 -.252E+01 0.836E-04 -.304E-04 0.443E-04
0.477E+02 0.336E+01 -.206E+02 -.508E+02 -.387E+01 0.211E+02 0.310E+01 0.522E+00 -.507E+00 -.250E-04 0.476E-04 0.153E-04
-.126E+02 -.122E+02 -.465E+02 0.142E+02 0.128E+02 0.491E+02 -.159E+01 -.642E+00 -.264E+01 -.305E-04 0.819E-04 0.577E-04
0.299E+02 -.234E+02 0.230E+02 -.329E+02 0.241E+02 -.236E+02 0.303E+01 -.699E+00 0.631E+00 0.535E-04 0.772E-04 0.101E-04
-.247E+02 -.266E+02 0.285E+02 0.266E+02 0.280E+02 -.305E+02 -.189E+01 -.137E+01 0.208E+01 -.432E-04 0.620E-04 0.104E-04
-.211E+02 -.289E+02 -.245E+02 0.218E+02 0.299E+02 0.272E+02 -.723E+00 -.102E+01 -.271E+01 -.289E-04 0.759E-04 -.234E-04
-.657E+02 -.680E+02 -.196E+01 0.727E+02 0.726E+02 0.147E+01 -.692E+01 -.458E+01 0.471E+00 -.551E-03 -.206E-03 0.545E-04
-----------------------------------------------------------------------------------------------
-.178E+02 -.135E+02 -.286E+02 -.142E-12 0.142E-13 0.762E-13 0.178E+02 0.135E+02 0.286E+02 -.222E-02 0.131E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67261 2.42855 4.73381 0.007038 0.016375 0.007039
5.52520 4.75639 3.65333 0.012845 -0.013747 0.001806
3.31519 3.79910 6.60089 -0.054047 0.039849 0.038450
2.68382 6.44202 6.21391 -0.065106 -0.033797 0.022601
3.28028 2.49513 5.60403 0.005696 0.005568 -0.008234
5.98264 3.32093 4.30223 0.027166 0.028210 -0.019879
2.62498 5.15047 7.24349 0.013098 -0.044205 0.006636
5.31431 6.38639 3.72101 0.043731 -0.007259 -0.002256
3.20222 1.26014 6.42907 -0.000457 0.000142 -0.001482
2.13380 2.59373 4.65703 -0.004847 0.010734 0.025512
6.70896 2.55516 3.25854 -0.006435 -0.010987 -0.000588
6.83419 3.56757 5.50319 -0.027671 0.018387 -0.019469
1.17783 4.89885 7.47869 0.037508 0.013532 -0.006524
3.38241 5.45725 8.48985 -0.026631 -0.035136 0.004163
3.89683 6.72058 3.41775 -0.013651 -0.003798 -0.036446
6.21662 7.04145 2.73031 0.002218 -0.004700 0.030027
5.64392 6.89443 5.09507 -0.007307 -0.002290 -0.018818
3.50505 6.95704 6.17838 0.056849 0.023123 -0.022539
-----------------------------------------------------------------------------------
total drift: -0.001714 0.015559 0.003541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4189233444 eV
energy without entropy= -90.4341384005 energy(sigma->0) = -90.42399503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.979 0.005 4.215
3 1.235 2.976 0.004 4.215
4 1.246 2.945 0.011 4.201
5 0.671 0.957 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.674 0.960 0.299 1.933
8 0.686 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.093
User time (sec): 160.173
System time (sec): 0.920
Elapsed time (sec): 161.262
Maximum memory used (kb): 888744.
Average memory used (kb): N/A
Minor page faults: 177082
Major page faults: 0
Voluntary context switches: 3730