./iterations/neb0_image02_iter94_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 00:51:43
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 0.468 0.238 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.96 7 1.66
5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.119 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.684 0.355- 8 1.49
16 0.619 0.697 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 4 0.96
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)
0.467863020 0.237642010 0.478367180
0.540212450 0.475676520 0.374620130
0.331029070 0.374572520 0.665001900
0.279527530 0.634547180 0.599477070
0.329414030 0.243190910 0.566570170
0.594114190 0.331992080 0.431857540
0.264690640 0.516295340 0.715432570
0.532009160 0.640081530 0.377974940
0.324911580 0.120667240 0.651155020
0.213495410 0.248985910 0.472885840
0.664414210 0.260863340 0.322382450
0.683480930 0.354411470 0.548799950
0.119109690 0.495900490 0.737486290
0.337802980 0.558712020 0.837826670
0.391304600 0.683572920 0.354573670
0.619443860 0.696714730 0.271352140
0.577684370 0.691112480 0.511247630
0.339578370 0.707579300 0.614046820
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)
0.46786302 0.23764201 0.47836718
0.54021245 0.47567652 0.37462013
0.33102907 0.37457252 0.66500190
0.27952753 0.63454718 0.59947707
0.32941403 0.24319091 0.56657017
0.59411419 0.33199208 0.43185754
0.26469064 0.51629534 0.71543257
0.53200916 0.64008153 0.37797494
0.32491158 0.12066724 0.65115502
0.21349541 0.24898591 0.47288584
0.66441421 0.26086334 0.32238245
0.68348093 0.35441147 0.54879995
0.11910969 0.49590049 0.73748629
0.33780298 0.55871202 0.83782667
0.39130460 0.68357292 0.35457367
0.61944386 0.69671473 0.27135214
0.57768437 0.69111248 0.51124763
0.33957837 0.70757930 0.61404682
position of ions in cartesian coordinates (Angst):
4.67863020 2.37642010 4.78367180
5.40212450 4.75676520 3.74620130
3.31029070 3.74572520 6.65001900
2.79527530 6.34547180 5.99477070
3.29414030 2.43190910 5.66570170
5.94114190 3.31992080 4.31857540
2.64690640 5.16295340 7.15432570
5.32009160 6.40081530 3.77974940
3.24911580 1.20667240 6.51155020
2.13495410 2.48985910 4.72885840
6.64414210 2.60863340 3.22382450
6.83480930 3.54411470 5.48799950
1.19109690 4.95900490 7.37486290
3.37802980 5.58712020 8.37826670
3.91304600 6.83572920 3.54573670
6.19443860 6.96714730 2.71352140
5.77684370 6.91112480 5.11247630
3.39578370 7.07579300 6.14046820
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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) : 0.3650862E+03 (-0.1432919E+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 = 904.71422463
-Hartree energ DENC = -2698.76202388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91260724
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00174172
eigenvalues EBANDS = -273.50172947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.08615479 eV
energy without entropy = 365.08789651 energy(sigma->0) = 365.08673536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3609565E+03 (-0.3462674E+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 = 904.71422463
-Hartree energ DENC = -2698.76202388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91260724
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00448296
eigenvalues EBANDS = -634.46441978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12968915 eV
energy without entropy = 4.12520619 energy(sigma->0) = 4.12819483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9963771E+02 (-0.9930553E+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 = 904.71422463
-Hartree energ DENC = -2698.76202388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91260724
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821745
eigenvalues EBANDS = -734.11586745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50802403 eV
energy without entropy = -95.52624147 energy(sigma->0) = -95.51409651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4675834E+01 (-0.4664894E+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 = 904.71422463
-Hartree energ DENC = -2698.76202388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91260724
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519990
eigenvalues EBANDS = -738.79868429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18385841 eV
energy without entropy = -100.20905831 energy(sigma->0) = -100.19225838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9224494E-01 (-0.9220002E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6751921 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22204E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2698.76202388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91260724
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02471467
eigenvalues EBANDS = -738.89044400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27610335 eV
energy without entropy = -100.30081803 energy(sigma->0) = -100.28434158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622336E+01 (-0.3096002E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1139401 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2801.85250315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66325466
PAW double counting = 3101.84253259 -3040.25784023
entropy T*S EENTRO = 0.02024583
eigenvalues EBANDS = -632.41883266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65376715 eV
energy without entropy = -91.67401298 energy(sigma->0) = -91.66051576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8191397E+00 (-0.1838987E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0252695 magnetization
Broyden mixing:
rms(total) = 0.48326E+00 rms(broyden)= 0.48319E+00
rms(prec ) = 0.59078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1431 1.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2828.27991717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75823917
PAW double counting = 4727.59914543 -4666.13149437
entropy T*S EENTRO = 0.01872070
eigenvalues EBANDS = -607.14869705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83462748 eV
energy without entropy = -90.85334817 energy(sigma->0) = -90.84086771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3858164E+00 (-0.5541572E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0484814 magnetization
Broyden mixing:
rms(total) = 0.16956E+00 rms(broyden)= 0.16955E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2024 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2843.30086336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98670194
PAW double counting = 5429.51472785 -5368.04942824
entropy T*S EENTRO = 0.01752360
eigenvalues EBANDS = -592.96684867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44881107 eV
energy without entropy = -90.46633467 energy(sigma->0) = -90.45465227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9084412E-01 (-0.1395976E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0518998 magnetization
Broyden mixing:
rms(total) = 0.43233E-01 rms(broyden)= 0.43210E-01
rms(prec ) = 0.87115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.3724 1.1072 1.1072 1.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2859.64952891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03057860
PAW double counting = 5737.33083767 -5675.92262559
entropy T*S EENTRO = 0.01721379
eigenvalues EBANDS = -577.51381833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35796695 eV
energy without entropy = -90.37518073 energy(sigma->0) = -90.36370488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6451188E-02 (-0.4755137E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0410121 magnetization
Broyden mixing:
rms(total) = 0.32220E-01 rms(broyden)= 0.32206E-01
rms(prec ) = 0.55114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
2.2927 2.2927 0.9162 1.1212 1.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2868.64050071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40391432
PAW double counting = 5770.95103072 -5709.55701797
entropy T*S EENTRO = 0.01670094
eigenvalues EBANDS = -568.87501887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35151576 eV
energy without entropy = -90.36821670 energy(sigma->0) = -90.35708274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3770754E-02 (-0.7423552E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0434447 magnetization
Broyden mixing:
rms(total) = 0.14189E-01 rms(broyden)= 0.14187E-01
rms(prec ) = 0.32940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
2.7047 1.9209 1.0275 1.2067 1.2375 1.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2869.77721089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35531171
PAW double counting = 5717.11537274 -5655.68755987
entropy T*S EENTRO = 0.01661160
eigenvalues EBANDS = -567.72718763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35528651 eV
energy without entropy = -90.37189811 energy(sigma->0) = -90.36082371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3367154E-02 (-0.6942217E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0474239 magnetization
Broyden mixing:
rms(total) = 0.12982E-01 rms(broyden)= 0.12973E-01
rms(prec ) = 0.23329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.7086 2.5767 0.9522 1.1397 1.1397 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2872.30672494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43001474
PAW double counting = 5716.77999804 -5655.33948888
entropy T*S EENTRO = 0.01665975
eigenvalues EBANDS = -565.28848819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35865367 eV
energy without entropy = -90.37531342 energy(sigma->0) = -90.36420692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2719079E-02 (-0.1448030E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0464743 magnetization
Broyden mixing:
rms(total) = 0.78594E-02 rms(broyden)= 0.78583E-02
rms(prec ) = 0.15109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
3.4540 2.5170 2.1420 0.9338 1.0934 1.0934 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2873.09382219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40995724
PAW double counting = 5696.78539087 -5635.34097659
entropy T*S EENTRO = 0.01649601
eigenvalues EBANDS = -564.48779390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36137275 eV
energy without entropy = -90.37786875 energy(sigma->0) = -90.36687142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3122822E-02 (-0.1379254E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0450655 magnetization
Broyden mixing:
rms(total) = 0.57592E-02 rms(broyden)= 0.57563E-02
rms(prec ) = 0.92101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
4.3617 2.4348 2.4348 1.0034 1.0034 1.1413 1.1413 1.0441 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2874.62965969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44937375
PAW double counting = 5708.95221542 -5647.50852663
entropy T*S EENTRO = 0.01636013
eigenvalues EBANDS = -562.99363438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36449557 eV
energy without entropy = -90.38085570 energy(sigma->0) = -90.36994895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2283020E-02 (-0.3888108E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0441301 magnetization
Broyden mixing:
rms(total) = 0.42769E-02 rms(broyden)= 0.42757E-02
rms(prec ) = 0.63884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
5.2071 2.6864 2.2843 1.4467 1.0755 1.0755 1.0891 1.0891 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.13491537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46220076
PAW double counting = 5713.55250730 -5652.11182602
entropy T*S EENTRO = 0.01637479
eigenvalues EBANDS = -562.50049587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36677859 eV
energy without entropy = -90.38315338 energy(sigma->0) = -90.37223685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1384698E-02 (-0.6532701E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0459290 magnetization
Broyden mixing:
rms(total) = 0.33222E-02 rms(broyden)= 0.33184E-02
rms(prec ) = 0.46834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.8693 2.9666 2.6296 1.8239 1.0377 1.0377 1.1541 1.1541 1.1906 0.9222
0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.03136349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44582108
PAW double counting = 5707.19341458 -5645.74854558
entropy T*S EENTRO = 0.01640357
eigenvalues EBANDS = -562.59326927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36816329 eV
energy without entropy = -90.38456685 energy(sigma->0) = -90.37363114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.8817288E-03 (-0.1720064E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0458861 magnetization
Broyden mixing:
rms(total) = 0.19444E-02 rms(broyden)= 0.19439E-02
rms(prec ) = 0.25005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
6.3395 2.9989 2.4968 2.0354 1.0206 1.0206 1.1357 1.1357 1.0329 0.9701
0.9701 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.11954597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44665992
PAW double counting = 5709.78621566 -5648.34200235
entropy T*S EENTRO = 0.01635823
eigenvalues EBANDS = -562.50610632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36904502 eV
energy without entropy = -90.38540325 energy(sigma->0) = -90.37449776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1280887E-03 (-0.3859807E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0457051 magnetization
Broyden mixing:
rms(total) = 0.10758E-02 rms(broyden)= 0.10754E-02
rms(prec ) = 0.14806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
6.6093 3.1810 2.4355 2.4355 1.4860 1.0196 1.0196 1.1485 1.1485 1.0851
1.0851 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.09686892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44537206
PAW double counting = 5709.77157668 -5648.32734689
entropy T*S EENTRO = 0.01635916
eigenvalues EBANDS = -562.52764101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36917310 eV
energy without entropy = -90.38553226 energy(sigma->0) = -90.37462616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2290970E-03 (-0.3806733E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0454204 magnetization
Broyden mixing:
rms(total) = 0.37205E-03 rms(broyden)= 0.37113E-03
rms(prec ) = 0.57636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.3429 4.0307 2.6370 2.2804 1.6624 1.0105 1.0105 1.1037 1.1037 1.0750
1.0750 0.9578 0.8571 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.09614913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44544558
PAW double counting = 5710.97650655 -5649.53247616
entropy T*S EENTRO = 0.01634784
eigenvalues EBANDS = -562.52845271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36940220 eV
energy without entropy = -90.38575004 energy(sigma->0) = -90.37485148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4839868E-04 (-0.3840953E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0453759 magnetization
Broyden mixing:
rms(total) = 0.42243E-03 rms(broyden)= 0.42236E-03
rms(prec ) = 0.56059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.5083 4.0867 2.6538 2.1552 2.1552 1.0544 1.0544 1.2088 1.2088 1.1955
1.1955 0.9650 0.9650 0.9114 0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.09119667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44534172
PAW double counting = 5711.17132164 -5649.72737050
entropy T*S EENTRO = 0.01634897
eigenvalues EBANDS = -562.53327158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36945060 eV
energy without entropy = -90.38579957 energy(sigma->0) = -90.37490026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5126727E-04 (-0.6529580E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0453482 magnetization
Broyden mixing:
rms(total) = 0.30657E-03 rms(broyden)= 0.30646E-03
rms(prec ) = 0.38932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9949
7.7808 4.6285 2.7477 2.7477 2.1152 1.6660 1.0307 1.0307 1.1517 1.1517
1.1134 1.1134 0.9234 0.9234 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.08742031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44553612
PAW double counting = 5710.68128471 -5649.23743577
entropy T*S EENTRO = 0.01635404
eigenvalues EBANDS = -562.53719648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36950187 eV
energy without entropy = -90.38585591 energy(sigma->0) = -90.37495321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1453080E-04 (-0.4086175E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0454257 magnetization
Broyden mixing:
rms(total) = 0.27258E-03 rms(broyden)= 0.27248E-03
rms(prec ) = 0.33898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.8006 4.7152 2.8052 2.8052 2.1367 1.8021 1.0587 1.0587 1.0933 1.0933
1.0951 1.0951 0.9520 0.9520 0.8989 0.8989 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.07046738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44461049
PAW double counting = 5710.15986320 -5648.71584857
entropy T*S EENTRO = 0.01635378
eigenvalues EBANDS = -562.55340375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36951640 eV
energy without entropy = -90.38587018 energy(sigma->0) = -90.37496766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1471402E-05 (-0.1358932E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0454257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.71422463
-Hartree energ DENC = -2875.07040592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44457087
PAW double counting = 5710.13186973 -5648.68784522
entropy T*S EENTRO = 0.01635251
eigenvalues EBANDS = -562.55343566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36951787 eV
energy without entropy = -90.38587038 energy(sigma->0) = -90.37496871
--------------------------------------------------------------------------------------------------------
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 -79.6394 2 -79.6429 3 -79.7104 4 -79.6294 5 -93.1297
6 -93.0589 7 -93.0512 8 -92.7100 9 -39.6674 10 -39.6463
11 -39.6189 12 -39.6006 13 -39.6414 14 -39.7010 15 -39.5719
16 -39.6303 17 -39.7259 18 -44.1538
E-fermi : -5.7515 XC(G=0): -2.6482 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2414 2.00000
2 -24.0087 2.00000
3 -23.6644 2.00000
4 -23.3333 2.00000
5 -14.0578 2.00000
6 -13.4316 2.00000
7 -12.5803 2.00000
8 -11.5544 2.00000
9 -10.5015 2.00000
10 -9.8531 2.00000
11 -9.4439 2.00000
12 -9.3479 2.00000
13 -8.9451 2.00000
14 -8.5914 2.00000
15 -8.5056 2.00000
16 -8.1834 2.00000
17 -7.8361 2.00000
18 -7.5930 2.00000
19 -7.0897 2.00000
20 -6.8916 2.00000
21 -6.7955 2.00000
22 -6.4470 2.00001
23 -6.2982 2.00077
24 -6.1572 2.01457
25 -5.9138 1.98582
26 0.0073 0.00000
27 0.0836 0.00000
28 0.5873 0.00000
29 0.6346 0.00000
30 0.7045 0.00000
31 1.1705 0.00000
32 1.3756 0.00000
33 1.5418 0.00000
34 1.5862 0.00000
35 1.7788 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2420 2.00000
2 -24.0092 2.00000
3 -23.6648 2.00000
4 -23.3338 2.00000
5 -14.0580 2.00000
6 -13.4319 2.00000
7 -12.5808 2.00000
8 -11.5549 2.00000
9 -10.5009 2.00000
10 -9.8534 2.00000
11 -9.4456 2.00000
12 -9.3489 2.00000
13 -8.9449 2.00000
14 -8.5919 2.00000
15 -8.5052 2.00000
16 -8.1835 2.00000
17 -7.8371 2.00000
18 -7.5935 2.00000
19 -7.0924 2.00000
20 -6.8929 2.00000
21 -6.7966 2.00000
22 -6.4483 2.00001
23 -6.2998 2.00074
24 -6.1527 2.01570
25 -5.9181 1.99592
26 0.0740 0.00000
27 0.1721 0.00000
28 0.5275 0.00000
29 0.6939 0.00000
30 0.7315 0.00000
31 0.9464 0.00000
32 1.3113 0.00000
33 1.4587 0.00000
34 1.6543 0.00000
35 1.7566 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2420 2.00000
2 -24.0093 2.00000
3 -23.6647 2.00000
4 -23.3338 2.00000
5 -14.0573 2.00000
6 -13.4317 2.00000
7 -12.5828 2.00000
8 -11.5552 2.00000
9 -10.4981 2.00000
10 -9.8527 2.00000
11 -9.4437 2.00000
12 -9.3529 2.00000
13 -8.9445 2.00000
14 -8.5914 2.00000
15 -8.5095 2.00000
16 -8.1849 2.00000
17 -7.8385 2.00000
18 -7.5922 2.00000
19 -7.0900 2.00000
20 -6.8908 2.00000
21 -6.7924 2.00000
22 -6.4533 2.00001
23 -6.2973 2.00079
24 -6.1571 2.01460
25 -5.9082 1.97137
26 0.0038 0.00000
27 0.1209 0.00000
28 0.5024 0.00000
29 0.6451 0.00000
30 0.9781 0.00000
31 1.0031 0.00000
32 1.0987 0.00000
33 1.5485 0.00000
34 1.6040 0.00000
35 1.6571 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2421 2.00000
2 -24.0092 2.00000
3 -23.6647 2.00000
4 -23.3337 2.00000
5 -14.0580 2.00000
6 -13.4317 2.00000
7 -12.5809 2.00000
8 -11.5551 2.00000
9 -10.5013 2.00000
10 -9.8538 2.00000
11 -9.4454 2.00000
12 -9.3478 2.00000
13 -8.9451 2.00000
14 -8.5913 2.00000
15 -8.5060 2.00000
16 -8.1839 2.00000
17 -7.8372 2.00000
18 -7.5939 2.00000
19 -7.0920 2.00000
20 -6.8895 2.00000
21 -6.7965 2.00000
22 -6.4486 2.00001
23 -6.2992 2.00075
24 -6.1578 2.01444
25 -5.9152 1.98903
26 0.0803 0.00000
27 0.1604 0.00000
28 0.4946 0.00000
29 0.6826 0.00000
30 0.7185 0.00000
31 1.0624 0.00000
32 1.2452 0.00000
33 1.4659 0.00000
34 1.6431 0.00000
35 1.6901 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2419 2.00000
2 -24.0093 2.00000
3 -23.6648 2.00000
4 -23.3337 2.00000
5 -14.0573 2.00000
6 -13.4317 2.00000
7 -12.5828 2.00000
8 -11.5549 2.00000
9 -10.4972 2.00000
10 -9.8527 2.00000
11 -9.4449 2.00000
12 -9.3534 2.00000
13 -8.9439 2.00000
14 -8.5913 2.00000
15 -8.5087 2.00000
16 -8.1845 2.00000
17 -7.8389 2.00000
18 -7.5919 2.00000
19 -7.0915 2.00000
20 -6.8917 2.00000
21 -6.7926 2.00000
22 -6.4538 2.00001
23 -6.2983 2.00077
24 -6.1516 2.01598
25 -5.9120 1.98125
26 0.0453 0.00000
27 0.1907 0.00000
28 0.5801 0.00000
29 0.6541 0.00000
30 0.8273 0.00000
31 1.0685 0.00000
32 1.1846 0.00000
33 1.3290 0.00000
34 1.5095 0.00000
35 1.6267 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2418 2.00000
2 -24.0092 2.00000
3 -23.6647 2.00000
4 -23.3339 2.00000
5 -14.0574 2.00000
6 -13.4315 2.00000
7 -12.5829 2.00000
8 -11.5553 2.00000
9 -10.4976 2.00000
10 -9.8532 2.00000
11 -9.4446 2.00000
12 -9.3524 2.00000
13 -8.9440 2.00000
14 -8.5907 2.00000
15 -8.5095 2.00000
16 -8.1848 2.00000
17 -7.8390 2.00000
18 -7.5924 2.00000
19 -7.0912 2.00000
20 -6.8883 2.00000
21 -6.7924 2.00000
22 -6.4543 2.00001
23 -6.2978 2.00077
24 -6.1569 2.01464
25 -5.9084 1.97184
26 0.0691 0.00000
27 0.1721 0.00000
28 0.4858 0.00000
29 0.6894 0.00000
30 0.8274 0.00000
31 1.0264 0.00000
32 1.1923 0.00000
33 1.4300 0.00000
34 1.5231 0.00000
35 1.6789 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2420 2.00000
2 -24.0092 2.00000
3 -23.6646 2.00000
4 -23.3339 2.00000
5 -14.0580 2.00000
6 -13.4318 2.00000
7 -12.5810 2.00000
8 -11.5550 2.00000
9 -10.5004 2.00000
10 -9.8537 2.00000
11 -9.4465 2.00000
12 -9.3483 2.00000
13 -8.9445 2.00000
14 -8.5912 2.00000
15 -8.5050 2.00000
16 -8.1835 2.00000
17 -7.8377 2.00000
18 -7.5937 2.00000
19 -7.0939 2.00000
20 -6.8903 2.00000
21 -6.7966 2.00000
22 -6.4492 2.00001
23 -6.3001 2.00073
24 -6.1524 2.01577
25 -5.9185 1.99673
26 0.0940 0.00000
27 0.2582 0.00000
28 0.5837 0.00000
29 0.6354 0.00000
30 0.8382 0.00000
31 0.9692 0.00000
32 1.2147 0.00000
33 1.3333 0.00000
34 1.4811 0.00000
35 1.6682 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2416 2.00000
2 -24.0087 2.00000
3 -23.6643 2.00000
4 -23.3335 2.00000
5 -14.0572 2.00000
6 -13.4313 2.00000
7 -12.5827 2.00000
8 -11.5547 2.00000
9 -10.4965 2.00000
10 -9.8528 2.00000
11 -9.4455 2.00000
12 -9.3526 2.00000
13 -8.9431 2.00000
14 -8.5901 2.00000
15 -8.5081 2.00000
16 -8.1841 2.00000
17 -7.8391 2.00000
18 -7.5915 2.00000
19 -7.0926 2.00000
20 -6.8888 2.00000
21 -6.7919 2.00000
22 -6.4544 2.00001
23 -6.2982 2.00077
24 -6.1510 2.01614
25 -5.9115 1.98005
26 0.0973 0.00000
27 0.2344 0.00000
28 0.5721 0.00000
29 0.6037 0.00000
30 0.9281 0.00000
31 1.1244 0.00000
32 1.1817 0.00000
33 1.3329 0.00000
34 1.4844 0.00000
35 1.6382 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.770
0.059 -0.075 12.652 -0.018 0.050 -15.546 0.024 -0.068
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.050 -0.083 12.770 -0.068 0.111 -15.704
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.164 0.069 -0.021 0.066 0.028 -0.008
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 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 -31.17107 1063.47070 -127.58752 -47.15653 -53.48299 -589.77089
Hartree 728.27413 1457.45613 689.35796 -57.61882 -36.63409 -434.60941
E(xc) -204.34075 -203.40651 -204.46916 0.11443 -0.00836 -0.26041
Local -1281.78382 -3065.67367 -1157.73356 114.72048 90.96221 1016.13511
n-local 16.96522 16.28049 15.60945 0.30755 -0.34723 -0.26615
augment 7.52241 6.04500 8.26220 -0.69998 -0.00829 0.23894
Kinetic 754.30821 715.25014 766.18291 -9.21895 -0.20457 8.26928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6926162 -3.0446701 -2.8446529 0.4481797 0.2766702 -0.2635349
in kB -4.3140486 -4.8781014 -4.5576384 0.7180634 0.4432748 -0.4222296
external PRESSURE = -4.5832628 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.188E+03 0.601E+02 0.403E+02 -.208E+03 -.683E+02 -.251E+01 0.192E+02 0.821E+01 -.943E-04 -.338E-03 0.320E-03
-.472E+02 -.420E+02 0.135E+03 0.381E+02 0.378E+02 -.147E+03 0.913E+01 0.424E+01 0.123E+02 0.496E-03 0.382E-03 0.190E-03
0.180E+02 0.526E+02 -.142E+03 -.469E+01 -.544E+02 0.151E+03 -.134E+02 0.189E+01 -.974E+01 -.502E-03 -.337E-03 -.313E-04
0.104E+03 -.139E+03 0.422E+02 -.128E+03 0.131E+03 -.707E+02 0.232E+02 0.786E+01 0.285E+02 -.524E-03 0.465E-03 -.103E-03
0.115E+03 0.136E+03 -.651E+01 -.118E+03 -.138E+03 0.612E+01 0.255E+01 0.218E+01 0.356E+00 -.577E-03 -.749E-03 -.223E-04
-.165E+03 0.615E+02 0.262E+02 0.168E+03 -.623E+02 -.258E+02 -.370E+01 0.866E+00 -.396E+00 0.807E-03 -.561E-03 0.219E-03
0.860E+02 -.383E+02 -.146E+03 -.875E+02 0.401E+02 0.149E+03 0.156E+01 -.153E+01 -.324E+01 -.385E-03 0.104E-02 -.104E-03
-.326E+02 -.144E+03 0.476E+02 0.322E+02 0.148E+03 -.478E+02 0.307E+00 -.363E+01 0.139E+00 -.464E-04 0.108E-02 0.743E-04
0.105E+02 0.424E+02 -.264E+02 -.106E+02 -.450E+02 0.282E+02 0.912E-01 0.260E+01 -.180E+01 -.563E-04 -.755E-04 -.257E-05
0.445E+02 0.142E+02 0.277E+02 -.469E+02 -.141E+02 -.296E+02 0.244E+01 -.113E+00 0.199E+01 -.360E-04 -.593E-04 0.541E-04
-.332E+02 0.258E+02 0.348E+02 0.348E+02 -.273E+02 -.372E+02 -.152E+01 0.154E+01 0.238E+01 0.710E-04 -.798E-04 -.549E-05
-.434E+02 0.166E+01 -.302E+02 0.453E+02 -.115E+01 0.328E+02 -.189E+01 -.459E+00 -.248E+01 0.861E-04 -.379E-04 0.355E-04
0.484E+02 0.845E+00 -.201E+02 -.515E+02 -.129E+01 0.206E+02 0.313E+01 0.413E+00 -.470E+00 -.322E-04 0.289E-04 0.935E-05
-.117E+02 -.160E+02 -.467E+02 0.132E+02 0.168E+02 0.494E+02 -.156E+01 -.892E+00 -.261E+01 -.169E-04 0.708E-04 0.511E-04
0.277E+02 -.262E+02 0.237E+02 -.306E+02 0.270E+02 -.242E+02 0.299E+01 -.888E+00 0.464E+00 0.444E-04 0.945E-04 0.363E-04
-.249E+02 -.249E+02 0.307E+02 0.267E+02 0.260E+02 -.329E+02 -.181E+01 -.119E+01 0.223E+01 -.236E-04 0.850E-04 0.189E-04
-.246E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.272E+02 -.958E+00 -.103E+01 -.268E+01 -.352E-04 0.812E-04 -.304E-04
-.473E+02 -.875E+02 -.175E+02 0.532E+02 0.947E+02 0.187E+02 -.539E+01 -.678E+01 -.111E+01 -.350E-03 -.314E-03 -.741E-04
-----------------------------------------------------------------------------------------------
-.127E+02 -.243E+02 -.321E+02 0.355E-13 -.156E-12 0.391E-13 0.127E+02 0.243E+02 0.321E+02 -.117E-02 0.768E-03 0.637E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67863 2.37642 4.78367 -0.006371 0.000380 -0.000620
5.40212 4.75677 3.74620 0.025622 -0.004772 -0.024564
3.31029 3.74573 6.65002 -0.056886 0.038642 0.025720
2.79528 6.34547 5.99477 -0.553266 -0.701865 0.080294
3.29414 2.43191 5.66570 0.005447 -0.048853 -0.028806
5.94114 3.31992 4.31858 -0.011062 0.035808 -0.014474
2.64691 5.16295 7.15433 0.046003 0.221789 -0.176887
5.32009 6.40082 3.77975 -0.090705 0.042010 -0.032516
3.24912 1.20667 6.51155 -0.001753 0.030701 -0.017350
2.13495 2.48986 4.72886 0.007348 0.022472 0.045804
6.64414 2.60863 3.22382 0.002672 -0.037501 -0.034383
6.83481 3.54411 5.48800 0.026025 0.045186 0.031337
1.19110 4.95900 7.37486 0.012510 -0.028627 0.011228
3.37803 5.58712 8.37827 -0.018488 -0.034246 0.065136
3.91305 6.83573 3.54574 0.084447 -0.022088 -0.048661
6.19444 6.96715 2.71352 0.058303 -0.016421 0.002460
5.77684 6.91112 5.11248 0.007588 0.008699 -0.017548
3.39578 7.07579 6.14047 0.462564 0.448688 0.133831
-----------------------------------------------------------------------------------
total drift: 0.005615 0.004046 -0.008268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3695178699 eV
energy without entropy= -90.3858703765 energy(sigma->0) = -90.37496871
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.954 0.011 4.208
5 0.671 0.956 0.306 1.934
6 0.671 0.959 0.309 1.940
7 0.673 0.958 0.297 1.927
8 0.686 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.186
User time (sec): 160.738
System time (sec): 1.448
Elapsed time (sec): 162.499
Maximum memory used (kb): 889228.
Average memory used (kb): N/A
Minor page faults: 178669
Major page faults: 0
Voluntary context switches: 4839