iterations/neb0_image03_iter36_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 2024.09.29 22:08:43
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 0.469 0.233 0.480- 5 1.63 6 1.64
2 0.532 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.375 0.658- 5 1.62 7 1.64
4 0.313 0.625 0.584- 18 0.95 7 1.65
5 0.332 0.241 0.568- 10 1.48 9 1.49 3 1.62 1 1.63
6 0.593 0.331 0.435- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.274 0.521 0.707- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.526 0.642 0.389- 15 1.49 16 1.50 17 1.50 2 1.66
9 0.327 0.121 0.656- 5 1.49
10 0.215 0.241 0.477- 5 1.48
11 0.662 0.255 0.328- 6 1.48
12 0.686 0.341 0.548- 6 1.48
13 0.127 0.513 0.719- 7 1.49
14 0.340 0.556 0.836- 7 1.49
15 0.389 0.700 0.380- 8 1.49
16 0.595 0.696 0.268- 8 1.50
17 0.579 0.685 0.522- 8 1.50
18 0.315 0.720 0.590- 4 0.95
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)
0.469386080 0.233406520 0.480054700
0.532390980 0.475496820 0.386272120
0.333282500 0.375268720 0.658462130
0.312946650 0.625238990 0.584066100
0.332015290 0.240794050 0.568133070
0.592769140 0.330948880 0.434538670
0.274434380 0.520990110 0.706636540
0.526284970 0.641568630 0.388880890
0.327260270 0.120962590 0.655905490
0.215345500 0.241083300 0.476627150
0.662184630 0.255465700 0.328395190
0.686406510 0.341259040 0.548351140
0.126564250 0.512682840 0.719196180
0.340341220 0.556052190 0.835614500
0.389289230 0.699546110 0.379956340
0.595401060 0.696007250 0.267623790
0.578743640 0.685416930 0.522419050
0.315039810 0.720329310 0.589924920
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)
0.46938608 0.23340652 0.48005470
0.53239098 0.47549682 0.38627212
0.33328250 0.37526872 0.65846213
0.31294665 0.62523899 0.58406610
0.33201529 0.24079405 0.56813307
0.59276914 0.33094888 0.43453867
0.27443438 0.52099011 0.70663654
0.52628497 0.64156863 0.38888089
0.32726027 0.12096259 0.65590549
0.21534550 0.24108330 0.47662715
0.66218463 0.25546570 0.32839519
0.68640651 0.34125904 0.54835114
0.12656425 0.51268284 0.71919618
0.34034122 0.55605219 0.83561450
0.38928923 0.69954611 0.37995634
0.59540106 0.69600725 0.26762379
0.57874364 0.68541693 0.52241905
0.31503981 0.72032931 0.58992492
position of ions in cartesian coordinates (Angst):
4.69386080 2.33406520 4.80054700
5.32390980 4.75496820 3.86272120
3.33282500 3.75268720 6.58462130
3.12946650 6.25238990 5.84066100
3.32015290 2.40794050 5.68133070
5.92769140 3.30948880 4.34538670
2.74434380 5.20990110 7.06636540
5.26284970 6.41568630 3.88880890
3.27260270 1.20962590 6.55905490
2.15345500 2.41083300 4.76627150
6.62184630 2.55465700 3.28395190
6.86406510 3.41259040 5.48351140
1.26564250 5.12682840 7.19196180
3.40341220 5.56052190 8.35614500
3.89289230 6.99546110 3.79956340
5.95401060 6.96007250 2.67623790
5.78743640 6.85416930 5.22419050
3.15039810 7.20329310 5.89924920
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4062 (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 : 632
total energy-change (2. order) : 0.3691867E+03 (-0.1433014E+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 = 997.32365512
-Hartree energ DENC = -2788.86725694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14368350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00578595
eigenvalues EBANDS = -272.13236417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.18674956 eV
energy without entropy = 369.19253551 energy(sigma->0) = 369.18867821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3657531E+03 (-0.3530838E+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 = 997.32365512
-Hartree energ DENC = -2788.86725694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14368350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145097
eigenvalues EBANDS = -637.89273563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43361500 eV
energy without entropy = 3.43216404 energy(sigma->0) = 3.43313135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9890703E+02 (-0.9858179E+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 = 997.32365512
-Hartree energ DENC = -2788.86725694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14368350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02990949
eigenvalues EBANDS = -736.82822142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47341226 eV
energy without entropy = -95.50332175 energy(sigma->0) = -95.48338209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4543367E+01 (-0.4534008E+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 = 997.32365512
-Hartree energ DENC = -2788.86725694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14368350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04246500
eigenvalues EBANDS = -741.38414379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01677911 eV
energy without entropy = -100.05924412 energy(sigma->0) = -100.03093411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8673795E-01 (-0.8669017E-01)
number of electron 49.9999923 magnetization
augmentation part 2.6834364 magnetization
Broyden mixing:
rms(total) = 0.22373E+01 rms(broyden)= 0.22361E+01
rms(prec ) = 0.27489E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2788.86725694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14368350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04210467
eigenvalues EBANDS = -741.47052141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10351706 eV
energy without entropy = -100.14562173 energy(sigma->0) = -100.11755195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8668668E+01 (-0.3046325E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1261030 magnetization
Broyden mixing:
rms(total) = 0.11741E+01 rms(broyden)= 0.11737E+01
rms(prec ) = 0.13114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2892.40903543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85315732
PAW double counting = 3120.91840193 -3059.35292534
entropy T*S EENTRO = 0.03634496
eigenvalues EBANDS = -634.43959850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43484873 eV
energy without entropy = -91.47119370 energy(sigma->0) = -91.44696372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8698791E+00 (-0.1817358E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0367961 magnetization
Broyden mixing:
rms(total) = 0.48082E+00 rms(broyden)= 0.48075E+00
rms(prec ) = 0.59074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
1.1349 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2919.89126611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99354411
PAW double counting = 4783.47495121 -4722.04516883
entropy T*S EENTRO = 0.03443793
eigenvalues EBANDS = -608.09027422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56496959 eV
energy without entropy = -90.59940753 energy(sigma->0) = -90.57644890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4029592E+00 (-0.5546361E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0573963 magnetization
Broyden mixing:
rms(total) = 0.16815E+00 rms(broyden)= 0.16813E+00
rms(prec ) = 0.23356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1929 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2935.60234058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24319520
PAW double counting = 5502.89313448 -5441.47570237
entropy T*S EENTRO = 0.03591840
eigenvalues EBANDS = -593.21502185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16201041 eV
energy without entropy = -90.19792881 energy(sigma->0) = -90.17398321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9610429E-01 (-0.1443389E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0621112 magnetization
Broyden mixing:
rms(total) = 0.44571E-01 rms(broyden)= 0.44548E-01
rms(prec ) = 0.92073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.3258 1.1308 1.1308 1.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2951.84384585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26017447
PAW double counting = 5810.96060550 -5749.59588169
entropy T*S EENTRO = 0.03636671
eigenvalues EBANDS = -577.84213157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06590612 eV
energy without entropy = -90.10227283 energy(sigma->0) = -90.07802835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8313571E-02 (-0.4299690E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0518607 magnetization
Broyden mixing:
rms(total) = 0.33103E-01 rms(broyden)= 0.33087E-01
rms(prec ) = 0.59860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.1563 2.1563 0.9112 1.1218 1.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2960.30807528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60525119
PAW double counting = 5843.26782999 -5781.91733471
entropy T*S EENTRO = 0.03452232
eigenvalues EBANDS = -569.69859238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05759255 eV
energy without entropy = -90.09211487 energy(sigma->0) = -90.06909999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3187331E-02 (-0.7229616E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0540499 magnetization
Broyden mixing:
rms(total) = 0.12966E-01 rms(broyden)= 0.12962E-01
rms(prec ) = 0.35998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.5752 2.2320 1.0257 1.0257 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2962.02412707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58473825
PAW double counting = 5796.49183229 -5735.10878934
entropy T*S EENTRO = 0.03517031
eigenvalues EBANDS = -567.99841063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06077988 eV
energy without entropy = -90.09595019 energy(sigma->0) = -90.07250332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.2835577E-02 (-0.5533274E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0566448 magnetization
Broyden mixing:
rms(total) = 0.11952E-01 rms(broyden)= 0.11945E-01
rms(prec ) = 0.24358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.8065 2.5830 0.9548 1.1634 1.1634 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2965.04218319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66492348
PAW double counting = 5789.09375101 -5727.69609527
entropy T*S EENTRO = 0.03505327
eigenvalues EBANDS = -565.07787108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06361546 eV
energy without entropy = -90.09866873 energy(sigma->0) = -90.07529988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3347411E-02 (-0.1161753E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0556199 magnetization
Broyden mixing:
rms(total) = 0.69291E-02 rms(broyden)= 0.69272E-02
rms(prec ) = 0.15076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
3.6003 2.5151 1.9762 0.9063 1.0641 1.0641 1.0550 1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2966.38964695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67166082
PAW double counting = 5777.47227894 -5716.07060341
entropy T*S EENTRO = 0.03457638
eigenvalues EBANDS = -563.74403496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06696287 eV
energy without entropy = -90.10153924 energy(sigma->0) = -90.07848833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3499977E-02 (-0.1006230E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0551528 magnetization
Broyden mixing:
rms(total) = 0.54953E-02 rms(broyden)= 0.54939E-02
rms(prec ) = 0.94411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
4.0961 2.4075 2.4075 1.1644 1.1644 0.9898 0.8880 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2967.73447361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69812281
PAW double counting = 5784.24246339 -5722.83942061
entropy T*S EENTRO = 0.03425943
eigenvalues EBANDS = -562.43022057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07046284 eV
energy without entropy = -90.10472227 energy(sigma->0) = -90.08188265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2879068E-02 (-0.3894996E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0544060 magnetization
Broyden mixing:
rms(total) = 0.31826E-02 rms(broyden)= 0.31813E-02
rms(prec ) = 0.55098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
5.5319 2.6967 2.3345 1.6155 1.0566 1.0566 1.0951 1.0951 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.28857441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70793073
PAW double counting = 5786.62310497 -5725.22320851
entropy T*S EENTRO = 0.03423901
eigenvalues EBANDS = -561.88564001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07334191 eV
energy without entropy = -90.10758092 energy(sigma->0) = -90.08475491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1608052E-02 (-0.3867048E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0555053 magnetization
Broyden mixing:
rms(total) = 0.28025E-02 rms(broyden)= 0.28002E-02
rms(prec ) = 0.40684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8136
5.8093 2.7862 2.3565 1.6231 1.0693 1.0693 1.1426 1.1426 1.0234 0.9638
0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.23879389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69323084
PAW double counting = 5782.03825735 -5720.63564728
entropy T*S EENTRO = 0.03429816
eigenvalues EBANDS = -561.92510146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07494996 eV
energy without entropy = -90.10924812 energy(sigma->0) = -90.08638268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.7885584E-03 (-0.1544681E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0551069 magnetization
Broyden mixing:
rms(total) = 0.12579E-02 rms(broyden)= 0.12564E-02
rms(prec ) = 0.19513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
6.0580 2.8844 2.3869 1.5730 1.5730 1.0693 1.0693 1.1797 1.1797 1.0030
0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.30139092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69407343
PAW double counting = 5784.35065279 -5722.94884890
entropy T*S EENTRO = 0.03415742
eigenvalues EBANDS = -561.86318864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07573852 eV
energy without entropy = -90.10989594 energy(sigma->0) = -90.08712433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3410327E-03 (-0.4808006E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0551220 magnetization
Broyden mixing:
rms(total) = 0.11534E-02 rms(broyden)= 0.11530E-02
rms(prec ) = 0.16175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.1390 3.6854 2.6198 2.1847 1.5603 1.0255 1.0255 0.9167 0.9167 1.0791
1.0791 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.27905076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69221130
PAW double counting = 5784.40471623 -5723.00267523
entropy T*S EENTRO = 0.03417326
eigenvalues EBANDS = -561.88426066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07607955 eV
energy without entropy = -90.11025281 energy(sigma->0) = -90.08747064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1936338E-03 (-0.2096590E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0551771 magnetization
Broyden mixing:
rms(total) = 0.67413E-03 rms(broyden)= 0.67398E-03
rms(prec ) = 0.91698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.3347 3.9208 2.4570 2.4113 1.4022 1.1192 1.1192 1.0925 1.0925 1.1060
1.1060 0.9347 0.9347 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.26771238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69120482
PAW double counting = 5784.55688211 -5723.15466651
entropy T*S EENTRO = 0.03420236
eigenvalues EBANDS = -561.89498991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07627319 eV
energy without entropy = -90.11047555 energy(sigma->0) = -90.08767398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.7029869E-04 (-0.2094413E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0553171 magnetization
Broyden mixing:
rms(total) = 0.46979E-03 rms(broyden)= 0.46900E-03
rms(prec ) = 0.63413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.6601 4.2666 2.7044 2.4510 1.5616 1.5616 1.0720 1.0720 1.1474 1.1474
1.0405 1.0405 0.9212 0.9212 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.24392856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68993499
PAW double counting = 5783.94662567 -5722.54415098
entropy T*S EENTRO = 0.03422339
eigenvalues EBANDS = -561.91785431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07634349 eV
energy without entropy = -90.11056687 energy(sigma->0) = -90.08775128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5261629E-04 (-0.6646204E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0552643 magnetization
Broyden mixing:
rms(total) = 0.36591E-03 rms(broyden)= 0.36586E-03
rms(prec ) = 0.46871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.7647 4.6170 2.7950 2.4608 2.1305 1.5281 1.0687 1.0687 1.0489 1.0489
1.1211 1.1211 0.9602 0.9602 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.24938641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69068945
PAW double counting = 5784.35565161 -5722.95338725
entropy T*S EENTRO = 0.03420917
eigenvalues EBANDS = -561.91297898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07639610 eV
energy without entropy = -90.11060527 energy(sigma->0) = -90.08779916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1189600E-04 (-0.2293254E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0552211 magnetization
Broyden mixing:
rms(total) = 0.18820E-03 rms(broyden)= 0.18812E-03
rms(prec ) = 0.24208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
7.8104 4.8571 2.8672 2.6191 1.9102 1.9102 1.1657 1.1657 1.0766 1.0766
1.1446 1.1446 1.0535 1.0535 0.9086 0.9086 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.25113976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69084462
PAW double counting = 5784.44183823 -5723.03960061
entropy T*S EENTRO = 0.03420638
eigenvalues EBANDS = -561.91136316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07640800 eV
energy without entropy = -90.11061438 energy(sigma->0) = -90.08781012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5357272E-05 (-0.1598254E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0552211 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.32365512
-Hartree energ DENC = -2968.24692868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69055216
PAW double counting = 5784.28455229 -5722.88225594
entropy T*S EENTRO = 0.03420245
eigenvalues EBANDS = -561.91534195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07641336 eV
energy without entropy = -90.11061581 energy(sigma->0) = -90.08781417
--------------------------------------------------------------------------------------------------------
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 -79.6255 2 -79.5722 3 -79.7751 4 -79.7050 5 -93.0746
6 -93.0182 7 -93.1128 8 -92.4972 9 -39.7230 10 -39.6803
11 -39.6484 12 -39.6601 13 -39.6161 14 -39.6997 15 -39.0863
16 -39.3740 17 -39.4510 18 -44.3091
E-fermi : -5.7216 XC(G=0): -2.6290 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3634 2.00000
2 -24.0415 2.00000
3 -23.6550 2.00000
4 -23.3017 2.00000
5 -14.1563 2.00000
6 -13.4586 2.00000
7 -12.6075 2.00000
8 -11.5488 2.00000
9 -10.4256 2.00000
10 -10.0379 2.00000
11 -9.4803 2.00000
12 -9.3821 2.00000
13 -8.8440 2.00000
14 -8.6870 2.00000
15 -8.4517 2.00000
16 -8.1357 2.00000
17 -7.8591 2.00000
18 -7.3446 2.00000
19 -7.1697 2.00000
20 -7.0595 2.00000
21 -6.7991 2.00000
22 -6.2586 2.00098
23 -6.0785 2.03007
24 -5.9404 2.06467
25 -5.8562 1.89991
26 0.0021 0.00000
27 0.1662 0.00000
28 0.4366 0.00000
29 0.6473 0.00000
30 0.8751 0.00000
31 1.2176 0.00000
32 1.3854 0.00000
33 1.4436 0.00000
34 1.6081 0.00000
35 1.8076 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3639 2.00000
2 -24.0420 2.00000
3 -23.6555 2.00000
4 -23.3022 2.00000
5 -14.1565 2.00000
6 -13.4589 2.00000
7 -12.6079 2.00000
8 -11.5493 2.00000
9 -10.4244 2.00000
10 -10.0389 2.00000
11 -9.4818 2.00000
12 -9.3831 2.00000
13 -8.8435 2.00000
14 -8.6868 2.00000
15 -8.4519 2.00000
16 -8.1363 2.00000
17 -7.8600 2.00000
18 -7.3455 2.00000
19 -7.1709 2.00000
20 -7.0620 2.00000
21 -6.8003 2.00000
22 -6.2596 2.00095
23 -6.0738 2.03197
24 -5.9413 2.06511
25 -5.8616 1.91974
26 0.0898 0.00000
27 0.2566 0.00000
28 0.4360 0.00000
29 0.6494 0.00000
30 0.7910 0.00000
31 1.0121 0.00000
32 1.3288 0.00000
33 1.3799 0.00000
34 1.6914 0.00000
35 1.9093 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3638 2.00000
2 -24.0420 2.00000
3 -23.6555 2.00000
4 -23.3023 2.00000
5 -14.1555 2.00000
6 -13.4591 2.00000
7 -12.6104 2.00000
8 -11.5491 2.00000
9 -10.4207 2.00000
10 -10.0384 2.00000
11 -9.4804 2.00000
12 -9.3895 2.00000
13 -8.8430 2.00000
14 -8.6888 2.00000
15 -8.4530 2.00000
16 -8.1373 2.00000
17 -7.8605 2.00000
18 -7.3437 2.00000
19 -7.1659 2.00000
20 -7.0585 2.00000
21 -6.7983 2.00000
22 -6.2622 2.00089
23 -6.0797 2.02960
24 -5.9407 2.06482
25 -5.8520 1.88393
26 -0.0101 0.00000
27 0.2231 0.00000
28 0.3835 0.00000
29 0.6597 0.00000
30 0.9492 0.00000
31 1.0560 0.00000
32 1.1383 0.00000
33 1.5408 0.00000
34 1.6410 0.00000
35 1.6546 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3640 2.00000
2 -24.0419 2.00000
3 -23.6556 2.00000
4 -23.3021 2.00000
5 -14.1566 2.00000
6 -13.4588 2.00000
7 -12.6080 2.00000
8 -11.5493 2.00000
9 -10.4253 2.00000
10 -10.0386 2.00000
11 -9.4813 2.00000
12 -9.3820 2.00000
13 -8.8443 2.00000
14 -8.6878 2.00000
15 -8.4515 2.00000
16 -8.1362 2.00000
17 -7.8611 2.00000
18 -7.3453 2.00000
19 -7.1707 2.00000
20 -7.0604 2.00000
21 -6.7984 2.00000
22 -6.2595 2.00095
23 -6.0798 2.02958
24 -5.9405 2.06468
25 -5.8579 1.90627
26 0.0723 0.00000
27 0.2432 0.00000
28 0.4376 0.00000
29 0.6198 0.00000
30 0.7819 0.00000
31 1.1808 0.00000
32 1.3326 0.00000
33 1.4319 0.00000
34 1.5149 0.00000
35 1.7839 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3639 2.00000
2 -24.0421 2.00000
3 -23.6554 2.00000
4 -23.3022 2.00000
5 -14.1555 2.00000
6 -13.4592 2.00000
7 -12.6103 2.00000
8 -11.5492 2.00000
9 -10.4191 2.00000
10 -10.0388 2.00000
11 -9.4815 2.00000
12 -9.3900 2.00000
13 -8.8420 2.00000
14 -8.6882 2.00000
15 -8.4528 2.00000
16 -8.1374 2.00000
17 -7.8609 2.00000
18 -7.3435 2.00000
19 -7.1663 2.00000
20 -7.0602 2.00000
21 -6.7990 2.00000
22 -6.2625 2.00089
23 -6.0741 2.03184
24 -5.9411 2.06499
25 -5.8569 1.90272
26 0.0427 0.00000
27 0.3107 0.00000
28 0.4696 0.00000
29 0.5736 0.00000
30 0.8317 0.00000
31 1.1397 0.00000
32 1.2164 0.00000
33 1.3079 0.00000
34 1.4953 0.00000
35 1.6868 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3639 2.00000
2 -24.0419 2.00000
3 -23.6556 2.00000
4 -23.3022 2.00000
5 -14.1555 2.00000
6 -13.4590 2.00000
7 -12.6105 2.00000
8 -11.5492 2.00000
9 -10.4201 2.00000
10 -10.0388 2.00000
11 -9.4810 2.00000
12 -9.3890 2.00000
13 -8.8426 2.00000
14 -8.6892 2.00000
15 -8.4523 2.00000
16 -8.1372 2.00000
17 -7.8617 2.00000
18 -7.3436 2.00000
19 -7.1661 2.00000
20 -7.0585 2.00000
21 -6.7969 2.00000
22 -6.2626 2.00088
23 -6.0802 2.02940
24 -5.9403 2.06460
25 -5.8530 1.88784
26 0.0520 0.00000
27 0.2475 0.00000
28 0.4013 0.00000
29 0.6930 0.00000
30 0.8659 0.00000
31 1.0318 0.00000
32 1.2432 0.00000
33 1.4301 0.00000
34 1.4898 0.00000
35 1.6659 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3638 2.00000
2 -24.0420 2.00000
3 -23.6555 2.00000
4 -23.3022 2.00000
5 -14.1566 2.00000
6 -13.4588 2.00000
7 -12.6079 2.00000
8 -11.5495 2.00000
9 -10.4238 2.00000
10 -10.0391 2.00000
11 -9.4823 2.00000
12 -9.3826 2.00000
13 -8.8432 2.00000
14 -8.6870 2.00000
15 -8.4514 2.00000
16 -8.1362 2.00000
17 -7.8614 2.00000
18 -7.3452 2.00000
19 -7.1709 2.00000
20 -7.0620 2.00000
21 -6.7991 2.00000
22 -6.2597 2.00095
23 -6.0741 2.03185
24 -5.9408 2.06484
25 -5.8628 1.92364
26 0.1172 0.00000
27 0.2935 0.00000
28 0.5243 0.00000
29 0.6449 0.00000
30 0.8835 0.00000
31 0.9915 0.00000
32 1.1940 0.00000
33 1.3324 0.00000
34 1.5748 0.00000
35 1.6815 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3633 2.00000
2 -24.0416 2.00000
3 -23.6550 2.00000
4 -23.3019 2.00000
5 -14.1553 2.00000
6 -13.4588 2.00000
7 -12.6101 2.00000
8 -11.5488 2.00000
9 -10.4184 2.00000
10 -10.0388 2.00000
11 -9.4817 2.00000
12 -9.3893 2.00000
13 -8.8413 2.00000
14 -8.6882 2.00000
15 -8.4517 2.00000
16 -8.1369 2.00000
17 -7.8617 2.00000
18 -7.3427 2.00000
19 -7.1657 2.00000
20 -7.0594 2.00000
21 -6.7972 2.00000
22 -6.2622 2.00089
23 -6.0740 2.03187
24 -5.9404 2.06463
25 -5.8573 1.90405
26 0.0904 0.00000
27 0.3139 0.00000
28 0.4664 0.00000
29 0.5959 0.00000
30 0.9527 0.00000
31 1.1519 0.00000
32 1.2150 0.00000
33 1.3304 0.00000
34 1.4593 0.00000
35 1.6640 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
13.667 -16.745 -0.049 -0.021 0.008 0.062 0.026 -0.010
-16.745 20.546 0.063 0.027 -0.010 -0.079 -0.034 0.013
-0.049 0.063 -10.240 0.014 -0.038 12.647 -0.019 0.051
-0.021 0.027 0.014 -10.241 0.061 -0.019 12.648 -0.081
0.008 -0.010 -0.038 0.061 -10.326 0.051 -0.081 12.761
0.062 -0.079 12.647 -0.019 0.051 -15.539 0.025 -0.069
0.026 -0.034 -0.019 12.648 -0.081 0.025 -15.540 0.109
-0.010 0.013 0.051 -0.081 12.761 -0.069 0.109 -15.693
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.175 0.073 -0.027 0.071 0.030 -0.011
0.578 0.143 0.160 0.068 -0.026 0.032 0.014 -0.005
0.175 0.160 2.290 -0.024 0.075 0.291 -0.018 0.052
0.073 0.068 -0.024 2.290 -0.130 -0.018 0.289 -0.085
-0.027 -0.026 0.075 -0.130 2.458 0.052 -0.085 0.406
0.071 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.011 -0.005 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -70.35681 1204.58752 -136.90916 -78.61246 -57.02473 -655.55199
Hartree 718.91416 1564.52164 684.82192 -58.40314 -39.09639 -470.16135
E(xc) -204.71859 -203.48486 -204.69983 -0.00087 -0.04863 -0.41927
Local -1243.68703 -3302.72972 -1144.28100 136.41764 96.65999 1112.98703
n-local 16.36703 15.81188 16.13361 -1.12738 -0.39200 0.21014
augment 8.20154 5.57924 8.25446 0.13365 0.03417 0.44727
Kinetic 766.44782 705.29156 767.69597 3.15944 0.59142 11.26929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2988304 -2.8896783 -1.4509715 1.5668737 0.7238277 -1.2188851
in kB -2.0809566 -4.6297771 -2.3247136 2.5104094 1.1597003 -1.9528700
external PRESSURE = -3.0118158 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
-----------------------------------------------------------------------------------------------
-.417E+02 0.199E+03 0.632E+02 0.450E+02 -.219E+03 -.717E+02 -.343E+01 0.200E+02 0.858E+01 0.132E-03 -.175E-03 0.180E-03
-.528E+02 -.425E+02 0.140E+03 0.417E+02 0.394E+02 -.150E+03 0.113E+02 0.305E+01 0.975E+01 0.340E-03 0.252E-03 0.899E-04
0.350E+02 0.555E+02 -.150E+03 -.230E+02 -.563E+02 0.159E+03 -.122E+02 0.131E+01 -.860E+01 -.499E-05 -.149E-04 0.253E-03
0.692E+02 -.132E+03 0.257E+02 -.629E+02 0.110E+03 -.531E+02 -.640E+01 0.208E+02 0.277E+02 0.230E-04 0.283E-03 0.164E-03
0.119E+03 0.144E+03 -.128E+02 -.121E+03 -.146E+03 0.123E+02 0.224E+01 0.139E+01 0.269E+00 -.525E-03 0.105E-03 0.540E-03
-.172E+03 0.560E+02 0.364E+02 0.175E+03 -.583E+02 -.355E+02 -.372E+01 0.234E+01 -.963E+00 0.737E-03 -.881E-04 -.454E-04
0.968E+02 -.510E+02 -.155E+03 -.990E+02 0.526E+02 0.158E+03 0.226E+01 -.159E+01 -.284E+01 0.563E-04 -.128E-03 0.201E-04
-.461E+02 -.141E+03 0.573E+02 0.451E+02 0.147E+03 -.572E+02 0.666E+00 -.510E+01 -.549E-01 0.181E-04 0.612E-03 -.419E-04
0.109E+02 0.421E+02 -.283E+02 -.110E+02 -.447E+02 0.302E+02 0.101E+00 0.255E+01 -.187E+01 -.236E-04 -.441E-04 0.103E-04
0.457E+02 0.160E+02 0.269E+02 -.483E+02 -.160E+02 -.290E+02 0.250E+01 -.183E-02 0.198E+01 -.429E-04 -.214E-04 0.269E-04
-.338E+02 0.259E+02 0.352E+02 0.354E+02 -.274E+02 -.378E+02 -.153E+01 0.172E+01 0.228E+01 0.656E-04 -.586E-04 -.284E-04
-.454E+02 0.439E+01 -.290E+02 0.475E+02 -.393E+01 0.317E+02 -.204E+01 -.151E+00 -.246E+01 0.672E-04 -.159E-04 0.191E-04
0.499E+02 -.352E+01 -.178E+02 -.531E+02 0.333E+01 0.181E+02 0.316E+01 0.166E+00 -.240E+00 -.201E-04 -.102E-04 0.241E-04
-.900E+01 -.152E+02 -.481E+02 0.104E+02 0.159E+02 0.509E+02 -.141E+01 -.720E+00 -.274E+01 0.722E-05 0.146E-04 0.201E-04
0.249E+02 -.312E+02 0.254E+02 -.277E+02 0.321E+02 -.259E+02 0.288E+01 -.120E+01 0.135E+00 0.424E-04 0.720E-04 0.573E-05
-.212E+02 -.243E+02 0.346E+02 0.228E+02 0.253E+02 -.369E+02 -.131E+01 -.114E+01 0.251E+01 0.101E-04 0.736E-04 -.167E-04
-.294E+02 -.286E+02 -.251E+02 0.307E+02 0.296E+02 0.276E+02 -.971E+00 -.850E+00 -.274E+01 -.218E-04 0.621E-04 -.117E-04
0.796E+01 -.107E+03 -.880E+01 -.774E+01 0.116E+03 0.929E+01 -.268E+00 -.884E+01 -.275E+00 0.217E-04 0.196E-04 0.183E-04
-----------------------------------------------------------------------------------------------
0.815E+01 -.337E+02 -.304E+02 -.551E-13 0.142E-13 0.941E-13 -.814E+01 0.337E+02 0.304E+02 0.882E-03 0.939E-03 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69386 2.33407 4.80055 -0.114540 -0.240706 -0.008847
5.32391 4.75497 3.86272 0.183621 -0.038592 -0.137138
3.33283 3.75269 6.58462 -0.134534 0.512117 0.513831
3.12947 6.25239 5.84066 -0.169933 -1.042359 0.333088
3.32015 2.40794 5.68133 -0.098300 -0.360491 -0.207987
5.92769 3.30949 4.34539 -0.131531 0.083696 -0.081725
2.74434 5.20990 7.06637 0.046169 -0.004135 -0.187834
5.26285 6.41569 3.88881 -0.334763 0.176722 0.050389
3.27260 1.20963 6.55905 0.032284 -0.025902 0.079000
2.15345 2.41083 4.76627 -0.123404 0.021029 -0.099861
6.62185 2.55466 3.28395 0.042602 0.143805 -0.390050
6.86407 3.41259 5.48351 0.121967 0.307200 0.252690
1.26564 5.12683 7.19196 -0.057307 -0.032875 0.093501
3.40341 5.56052 8.35614 -0.026929 0.032196 -0.034471
3.89289 6.99546 3.79956 0.127405 -0.233053 -0.324879
5.95401 6.96007 2.67624 0.359663 -0.145047 0.233248
5.78744 6.85417 5.22419 0.323923 0.101834 -0.295039
3.15040 7.20329 5.89925 -0.046391 0.744560 0.212084
-----------------------------------------------------------------------------------
total drift: 0.010781 -0.005957 -0.000056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0764133563 eV
energy without entropy= -90.1106158109 energy(sigma->0) = -90.08781417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.977 0.006 4.221
2 1.231 2.972 0.004 4.207
3 1.233 2.989 0.004 4.227
4 1.242 2.968 0.010 4.220
5 0.673 0.975 0.322 1.970
6 0.671 0.967 0.313 1.951
7 0.672 0.957 0.299 1.928
8 0.684 0.965 0.199 1.848
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.78 1.16 26.11
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): 162.129
User time (sec): 161.265
System time (sec): 0.864
Elapsed time (sec): 162.442
Maximum memory used (kb): 886568.
Average memory used (kb): N/A
Minor page faults: 136205
Major page faults: 0
Voluntary context switches: 4877