./iterations/neb0_image01_iter193_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 05:29:49
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 0.464 0.255 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.65
3 0.325 0.376 0.674- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.211 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.48
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.678 0.610- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464381770 0.255038820 0.477237540
0.556572290 0.476816940 0.352320130
0.324590350 0.375770090 0.673706190
0.268420180 0.639787350 0.627641270
0.327361140 0.251240920 0.567134590
0.597672730 0.336388270 0.426851350
0.255861750 0.513204650 0.732954860
0.538004810 0.639991300 0.362030460
0.327322730 0.124163180 0.644018580
0.210570280 0.259434430 0.475214490
0.666442220 0.250251270 0.327699190
0.684042620 0.367201160 0.544280240
0.109732780 0.494198000 0.750861960
0.325765080 0.541033220 0.861382950
0.401214860 0.677981160 0.317251240
0.639712600 0.707284930 0.276463990
0.556303480 0.685111140 0.504127370
0.356114270 0.677621010 0.609881480
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)
0.46438177 0.25503882 0.47723754
0.55657229 0.47681694 0.35232013
0.32459035 0.37577009 0.67370619
0.26842018 0.63978735 0.62764127
0.32736114 0.25124092 0.56713459
0.59767273 0.33638827 0.42685135
0.25586175 0.51320465 0.73295486
0.53800481 0.63999130 0.36203046
0.32732273 0.12416318 0.64401858
0.21057028 0.25943443 0.47521449
0.66644222 0.25025127 0.32769919
0.68404262 0.36720116 0.54428024
0.10973278 0.49419800 0.75086196
0.32576508 0.54103322 0.86138295
0.40121486 0.67798116 0.31725124
0.63971260 0.70728493 0.27646399
0.55630348 0.68511114 0.50412737
0.35611427 0.67762101 0.60988148
position of ions in cartesian coordinates (Angst):
4.64381770 2.55038820 4.77237540
5.56572290 4.76816940 3.52320130
3.24590350 3.75770090 6.73706190
2.68420180 6.39787350 6.27641270
3.27361140 2.51240920 5.67134590
5.97672730 3.36388270 4.26851350
2.55861750 5.13204650 7.32954860
5.38004810 6.39991300 3.62030460
3.27322730 1.24163180 6.44018580
2.10570280 2.59434430 4.75214490
6.66442220 2.50251270 3.27699190
6.84042620 3.67201160 5.44280240
1.09732780 4.94198000 7.50861960
3.25765080 5.41033220 8.61382950
4.01214860 6.77981160 3.17251240
6.39712600 7.07284930 2.76463990
5.56303480 6.85111140 5.04127370
3.56114270 6.77621010 6.09881480
--------------------------------------------------------------------------------------------------------
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 1338
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 : 624
total energy-change (2. order) : 0.3657468E+03 (-0.1429950E+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 = 839.54759270
-Hartree energ DENC = -2633.91530293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85777630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00069984
eigenvalues EBANDS = -272.46878814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.74679577 eV
energy without entropy = 365.74609593 energy(sigma->0) = 365.74656249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625316E+03 (-0.3495691E+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 = 839.54759270
-Hartree energ DENC = -2633.91530293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85777630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246724
eigenvalues EBANDS = -635.00217258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21517873 eV
energy without entropy = 3.21271149 energy(sigma->0) = 3.21435631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9881334E+02 (-0.9846571E+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 = 839.54759270
-Hartree energ DENC = -2633.91530293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85777630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269878
eigenvalues EBANDS = -733.83574012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59815727 eV
energy without entropy = -95.62085606 energy(sigma->0) = -95.60572353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4633463E+01 (-0.4622433E+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 = 839.54759270
-Hartree energ DENC = -2633.91530293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85777630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03078950
eigenvalues EBANDS = -738.47729375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23162018 eV
energy without entropy = -100.26240968 energy(sigma->0) = -100.24188334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9314010E-01 (-0.9308912E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6724629 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2633.91530293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85777630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03034389
eigenvalues EBANDS = -738.56998823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32476027 eV
energy without entropy = -100.35510417 energy(sigma->0) = -100.33487490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633910E+01 (-0.3097447E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1091330 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.12995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2736.84244804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63148059
PAW double counting = 3107.51068144 -3045.92514807
entropy T*S EENTRO = 0.02382111
eigenvalues EBANDS = -632.27198159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69085068 eV
energy without entropy = -91.71467178 energy(sigma->0) = -91.69879105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8062833E+00 (-0.1827898E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0224883 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1406 1.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2762.95390017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72389868
PAW double counting = 4733.59209616 -4672.11759196
entropy T*S EENTRO = 0.02162899
eigenvalues EBANDS = -607.33344298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88456738 eV
energy without entropy = -90.90619637 energy(sigma->0) = -90.89177704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756504E+00 (-0.5540116E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0455103 magnetization
Broyden mixing:
rms(total) = 0.16689E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.22596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2025 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2777.82435795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96503305
PAW double counting = 5453.09021012 -5391.61765793
entropy T*S EENTRO = 0.01938062
eigenvalues EBANDS = -593.32426879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50891698 eV
energy without entropy = -90.52829760 energy(sigma->0) = -90.51537719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8210580E-01 (-0.1325779E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0488643 magnetization
Broyden mixing:
rms(total) = 0.42289E-01 rms(broyden)= 0.42266E-01
rms(prec ) = 0.83245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3900 1.1093 1.1093 1.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2793.58490859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98807174
PAW double counting = 5759.37725572 -5697.96044848
entropy T*S EENTRO = 0.01831734
eigenvalues EBANDS = -578.44784281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42681118 eV
energy without entropy = -90.44512852 energy(sigma->0) = -90.43291696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4558730E-02 (-0.4693423E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0377778 magnetization
Broyden mixing:
rms(total) = 0.32149E-01 rms(broyden)= 0.32134E-01
rms(prec ) = 0.53634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.2874 2.2874 0.9255 1.1303 1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2802.28270132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36086170
PAW double counting = 5797.27878621 -5735.87720718
entropy T*S EENTRO = 0.01764121
eigenvalues EBANDS = -570.10237696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42225245 eV
energy without entropy = -90.43989366 energy(sigma->0) = -90.42813285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4113288E-02 (-0.7827431E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0413071 magnetization
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12037E-01
rms(prec ) = 0.30417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6605 1.9560 1.0031 1.2426 1.2231 1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2802.90946209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28947597
PAW double counting = 5739.42680828 -5677.98967766
entropy T*S EENTRO = 0.01733552
eigenvalues EBANDS = -569.44358965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42636574 eV
energy without entropy = -90.44370126 energy(sigma->0) = -90.43214424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3370294E-02 (-0.6454119E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0450477 magnetization
Broyden mixing:
rms(total) = 0.13158E-01 rms(broyden)= 0.13150E-01
rms(prec ) = 0.22985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6020 2.6020 0.9510 1.1240 1.1240 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2805.38506716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36891539
PAW double counting = 5742.56914701 -5681.12204714
entropy T*S EENTRO = 0.01693954
eigenvalues EBANDS = -567.06036756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42973603 eV
energy without entropy = -90.44667557 energy(sigma->0) = -90.43538254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421374E-02 (-0.1625722E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0430308 magnetization
Broyden mixing:
rms(total) = 0.74523E-02 rms(broyden)= 0.74506E-02
rms(prec ) = 0.14467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
3.2353 2.5669 1.9380 0.9287 1.0875 1.0875 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2806.33713048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36642632
PAW double counting = 5727.89450283 -5666.44638604
entropy T*S EENTRO = 0.01685871
eigenvalues EBANDS = -566.10917263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43215740 eV
energy without entropy = -90.44901612 energy(sigma->0) = -90.43777697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3185460E-02 (-0.1459590E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0416613 magnetization
Broyden mixing:
rms(total) = 0.68405E-02 rms(broyden)= 0.68373E-02
rms(prec ) = 0.10058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.3549 2.4196 2.4196 1.1509 1.1509 1.0548 0.8814 0.9544 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2807.75660649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40043305
PAW double counting = 5736.27878679 -5674.83058812
entropy T*S EENTRO = 0.01666696
eigenvalues EBANDS = -564.72677895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43534286 eV
energy without entropy = -90.45200983 energy(sigma->0) = -90.44089852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1588469E-02 (-0.2959219E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0408284 magnetization
Broyden mixing:
rms(total) = 0.54488E-02 rms(broyden)= 0.54480E-02
rms(prec ) = 0.77361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
4.8530 2.5009 2.5009 1.0645 1.0645 1.1515 1.1100 1.1100 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.25230768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41428081
PAW double counting = 5739.45867707 -5678.01255016
entropy T*S EENTRO = 0.01656623
eigenvalues EBANDS = -564.24434150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43693133 eV
energy without entropy = -90.45349756 energy(sigma->0) = -90.44245341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1391824E-02 (-0.1105351E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0430932 magnetization
Broyden mixing:
rms(total) = 0.39216E-02 rms(broyden)= 0.39156E-02
rms(prec ) = 0.54592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
5.9113 2.8535 2.5866 1.7830 1.0233 1.0233 1.1118 1.1118 0.9799 0.9799
0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.15264656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39853780
PAW double counting = 5733.18599919 -5671.73542639
entropy T*S EENTRO = 0.01656068
eigenvalues EBANDS = -564.33409177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43832316 eV
energy without entropy = -90.45488384 energy(sigma->0) = -90.44384338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8018244E-03 (-0.1444396E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0430254 magnetization
Broyden mixing:
rms(total) = 0.33827E-02 rms(broyden)= 0.33825E-02
rms(prec ) = 0.42200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
6.4273 3.0518 2.3212 2.3212 1.0239 1.0239 1.1318 1.1318 1.0180 1.0180
0.9917 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.21114481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39693225
PAW double counting = 5734.10119360 -5672.65150904
entropy T*S EENTRO = 0.01657560
eigenvalues EBANDS = -564.27391647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43912498 eV
energy without entropy = -90.45570058 energy(sigma->0) = -90.44465018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3124712E-03 (-0.8266368E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0429477 magnetization
Broyden mixing:
rms(total) = 0.18768E-02 rms(broyden)= 0.18762E-02
rms(prec ) = 0.23939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9443
6.9811 3.5460 2.4838 2.3340 1.7543 1.0620 1.0620 1.1345 1.1345 1.0080
1.0080 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.15910934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39241093
PAW double counting = 5734.60145493 -5673.15098512
entropy T*S EENTRO = 0.01655387
eigenvalues EBANDS = -564.32250662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43943745 eV
energy without entropy = -90.45599132 energy(sigma->0) = -90.44495541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1847461E-03 (-0.9611297E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0421484 magnetization
Broyden mixing:
rms(total) = 0.93461E-03 rms(broyden)= 0.93259E-03
rms(prec ) = 0.11682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.2075 4.0256 2.6412 2.1296 1.8144 1.0469 1.0469 1.1073 1.1073 1.1029
1.1029 0.9768 0.8467 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.23078485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39756672
PAW double counting = 5738.75492104 -5677.30569211
entropy T*S EENTRO = 0.01653935
eigenvalues EBANDS = -564.25491625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43962220 eV
energy without entropy = -90.45616155 energy(sigma->0) = -90.44513531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2891937E-04 (-0.9473735E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0421606 magnetization
Broyden mixing:
rms(total) = 0.99207E-03 rms(broyden)= 0.99196E-03
rms(prec ) = 0.11998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9071
7.3705 4.0161 2.6295 2.0925 2.0925 1.0889 1.0889 1.1607 1.1607 1.1928
1.1928 0.9877 0.8767 0.8283 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.22248330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39712703
PAW double counting = 5738.25867925 -5676.80944242
entropy T*S EENTRO = 0.01655075
eigenvalues EBANDS = -564.26282633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43965112 eV
energy without entropy = -90.45620187 energy(sigma->0) = -90.44516804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3729833E-04 (-0.7327883E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0422114 magnetization
Broyden mixing:
rms(total) = 0.74226E-03 rms(broyden)= 0.74218E-03
rms(prec ) = 0.93720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
7.5275 4.2743 2.6914 2.6914 2.0811 1.0822 1.0822 1.1060 1.1060 1.2582
1.1627 1.1627 0.8902 0.8902 0.9099 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.21636654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39709080
PAW double counting = 5737.05330077 -5675.60414115
entropy T*S EENTRO = 0.01656210
eigenvalues EBANDS = -564.26887830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43968842 eV
energy without entropy = -90.45625052 energy(sigma->0) = -90.44520912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1241067E-04 (-0.5295491E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0422716 magnetization
Broyden mixing:
rms(total) = 0.30553E-03 rms(broyden)= 0.30535E-03
rms(prec ) = 0.38398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9267
7.6512 4.6524 2.8176 2.7128 2.0538 1.6495 1.1992 1.1992 1.0839 1.0839
1.1301 1.1301 0.9421 0.9421 0.8838 0.8838 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.20097022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39625150
PAW double counting = 5736.43276502 -5674.98338526
entropy T*S EENTRO = 0.01655359
eigenvalues EBANDS = -564.28365935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43970083 eV
energy without entropy = -90.45625441 energy(sigma->0) = -90.44521869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3356085E-05 (-0.6802174E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0422716 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.54759270
-Hartree energ DENC = -2808.19335896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39574775
PAW double counting = 5736.31860450 -5674.86904216
entropy T*S EENTRO = 0.01654566
eigenvalues EBANDS = -564.29094487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43970418 eV
energy without entropy = -90.45624984 energy(sigma->0) = -90.44521940
--------------------------------------------------------------------------------------------------------
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 -79.6927 2 -79.7600 3 -79.6621 4 -79.6051 5 -93.0991
6 -93.1374 7 -92.9585 8 -92.9140 9 -39.6307 10 -39.6383
11 -39.6808 12 -39.6636 13 -39.6147 14 -39.5692 15 -39.8219
16 -39.8439 17 -39.9651 18 -43.8887
E-fermi : -5.8096 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2066 2.00000
2 -24.0215 2.00000
3 -23.6913 2.00000
4 -23.3524 2.00000
5 -14.1259 2.00000
6 -13.4211 2.00000
7 -12.6561 2.00000
8 -11.6210 2.00000
9 -10.6192 2.00000
10 -9.7278 2.00000
11 -9.4719 2.00000
12 -9.2592 2.00000
13 -9.0520 2.00000
14 -8.6109 2.00000
15 -8.4613 2.00000
16 -8.2256 2.00000
17 -7.9429 2.00000
18 -7.7694 2.00000
19 -7.1476 2.00000
20 -6.9019 2.00000
21 -6.7579 2.00000
22 -6.5741 2.00000
23 -6.3292 2.00148
24 -6.2158 2.01443
25 -5.9712 1.98423
26 -0.0252 0.00000
27 0.0389 0.00000
28 0.5315 0.00000
29 0.6552 0.00000
30 0.7185 0.00000
31 1.0877 0.00000
32 1.3642 0.00000
33 1.4925 0.00000
34 1.6365 0.00000
35 1.6480 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0220 2.00000
3 -23.6918 2.00000
4 -23.3528 2.00000
5 -14.1262 2.00000
6 -13.4214 2.00000
7 -12.6567 2.00000
8 -11.6213 2.00000
9 -10.6188 2.00000
10 -9.7275 2.00000
11 -9.4745 2.00000
12 -9.2596 2.00000
13 -9.0519 2.00000
14 -8.6113 2.00000
15 -8.4614 2.00000
16 -8.2252 2.00000
17 -7.9440 2.00000
18 -7.7701 2.00000
19 -7.1498 2.00000
20 -6.9037 2.00000
21 -6.7585 2.00000
22 -6.5751 2.00000
23 -6.3317 2.00139
24 -6.2103 2.01581
25 -5.9765 1.99678
26 0.0026 0.00000
27 0.1383 0.00000
28 0.5811 0.00000
29 0.6679 0.00000
30 0.7715 0.00000
31 0.9224 0.00000
32 1.2392 0.00000
33 1.4251 0.00000
34 1.6137 0.00000
35 1.6931 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0220 2.00000
3 -23.6918 2.00000
4 -23.3528 2.00000
5 -14.1258 2.00000
6 -13.4212 2.00000
7 -12.6576 2.00000
8 -11.6216 2.00000
9 -10.6172 2.00000
10 -9.7287 2.00000
11 -9.4725 2.00000
12 -9.2600 2.00000
13 -9.0518 2.00000
14 -8.6097 2.00000
15 -8.4648 2.00000
16 -8.2275 2.00000
17 -7.9471 2.00000
18 -7.7694 2.00000
19 -7.1467 2.00000
20 -6.9039 2.00000
21 -6.7623 2.00000
22 -6.5735 2.00000
23 -6.3259 2.00159
24 -6.2161 2.01438
25 -5.9664 1.97169
26 -0.0079 0.00000
27 0.0731 0.00000
28 0.4998 0.00000
29 0.6537 0.00000
30 0.9540 0.00000
31 0.9710 0.00000
32 1.0723 0.00000
33 1.4016 0.00000
34 1.5633 0.00000
35 1.7106 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0220 2.00000
3 -23.6918 2.00000
4 -23.3528 2.00000
5 -14.1263 2.00000
6 -13.4211 2.00000
7 -12.6567 2.00000
8 -11.6218 2.00000
9 -10.6190 2.00000
10 -9.7284 2.00000
11 -9.4731 2.00000
12 -9.2612 2.00000
13 -9.0503 2.00000
14 -8.6096 2.00000
15 -8.4620 2.00000
16 -8.2272 2.00000
17 -7.9443 2.00000
18 -7.7698 2.00000
19 -7.1491 2.00000
20 -6.9004 2.00000
21 -6.7590 2.00000
22 -6.5740 2.00000
23 -6.3313 2.00141
24 -6.2179 2.01393
25 -5.9718 1.98571
26 -0.0027 0.00000
27 0.1594 0.00000
28 0.4717 0.00000
29 0.6690 0.00000
30 0.7748 0.00000
31 1.0091 0.00000
32 1.1649 0.00000
33 1.4055 0.00000
34 1.5816 0.00000
35 1.6783 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0220 2.00000
3 -23.6918 2.00000
4 -23.3528 2.00000
5 -14.1258 2.00000
6 -13.4212 2.00000
7 -12.6577 2.00000
8 -11.6214 2.00000
9 -10.6165 2.00000
10 -9.7279 2.00000
11 -9.4747 2.00000
12 -9.2599 2.00000
13 -9.0511 2.00000
14 -8.6097 2.00000
15 -8.4645 2.00000
16 -8.2267 2.00000
17 -7.9475 2.00000
18 -7.7694 2.00000
19 -7.1485 2.00000
20 -6.9045 2.00000
21 -6.7619 2.00000
22 -6.5737 2.00000
23 -6.3277 2.00153
24 -6.2099 2.01590
25 -5.9707 1.98296
26 0.0223 0.00000
27 0.1322 0.00000
28 0.5845 0.00000
29 0.7189 0.00000
30 0.8447 0.00000
31 1.0204 0.00000
32 1.1995 0.00000
33 1.2638 0.00000
34 1.4628 0.00000
35 1.5363 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0219 2.00000
3 -23.6918 2.00000
4 -23.3528 2.00000
5 -14.1260 2.00000
6 -13.4209 2.00000
7 -12.6579 2.00000
8 -11.6217 2.00000
9 -10.6167 2.00000
10 -9.7288 2.00000
11 -9.4732 2.00000
12 -9.2617 2.00000
13 -9.0496 2.00000
14 -8.6080 2.00000
15 -8.4651 2.00000
16 -8.2286 2.00000
17 -7.9477 2.00000
18 -7.7694 2.00000
19 -7.1475 2.00000
20 -6.9012 2.00000
21 -6.7625 2.00000
22 -6.5725 2.00000
23 -6.3276 2.00153
24 -6.2174 2.01405
25 -5.9659 1.97058
26 0.0273 0.00000
27 0.1451 0.00000
28 0.5259 0.00000
29 0.6775 0.00000
30 0.8192 0.00000
31 1.0090 0.00000
32 1.1072 0.00000
33 1.2791 0.00000
34 1.4514 0.00000
35 1.7622 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0220 2.00000
3 -23.6917 2.00000
4 -23.3529 2.00000
5 -14.1263 2.00000
6 -13.4211 2.00000
7 -12.6568 2.00000
8 -11.6215 2.00000
9 -10.6183 2.00000
10 -9.7276 2.00000
11 -9.4750 2.00000
12 -9.2612 2.00000
13 -9.0496 2.00000
14 -8.6094 2.00000
15 -8.4617 2.00000
16 -8.2263 2.00000
17 -7.9447 2.00000
18 -7.7702 2.00000
19 -7.1509 2.00000
20 -6.9012 2.00000
21 -6.7586 2.00000
22 -6.5742 2.00000
23 -6.3332 2.00135
24 -6.2116 2.01548
25 -5.9760 1.99574
26 0.0138 0.00000
27 0.2370 0.00000
28 0.6175 0.00000
29 0.6657 0.00000
30 0.8064 0.00000
31 0.9855 0.00000
32 1.1816 0.00000
33 1.2632 0.00000
34 1.3942 0.00000
35 1.5648 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2067 2.00000
2 -24.0216 2.00000
3 -23.6913 2.00000
4 -23.3524 2.00000
5 -14.1258 2.00000
6 -13.4207 2.00000
7 -12.6576 2.00000
8 -11.6211 2.00000
9 -10.6158 2.00000
10 -9.7278 2.00000
11 -9.4750 2.00000
12 -9.2613 2.00000
13 -9.0486 2.00000
14 -8.6074 2.00000
15 -8.4644 2.00000
16 -8.2274 2.00000
17 -7.9477 2.00000
18 -7.7690 2.00000
19 -7.1488 2.00000
20 -6.9014 2.00000
21 -6.7617 2.00000
22 -6.5724 2.00000
23 -6.3287 2.00150
24 -6.2106 2.01572
25 -5.9698 1.98083
26 0.0532 0.00000
27 0.2004 0.00000
28 0.5796 0.00000
29 0.6662 0.00000
30 0.9498 0.00000
31 1.0761 0.00000
32 1.1359 0.00000
33 1.2862 0.00000
34 1.4157 0.00000
35 1.5297 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
13.681 -16.763 -0.038 -0.019 0.002 0.047 0.024 -0.003
-16.763 20.570 0.048 0.025 -0.003 -0.060 -0.031 0.003
-0.038 0.048 -10.245 0.015 -0.038 12.655 -0.020 0.051
-0.019 0.025 0.015 -10.255 0.065 -0.020 12.669 -0.087
0.002 -0.003 -0.038 0.065 -10.346 0.051 -0.087 12.789
0.047 -0.060 12.655 -0.020 0.051 -15.550 0.027 -0.069
0.024 -0.031 -0.020 12.669 -0.087 0.027 -15.569 0.117
-0.003 0.003 0.051 -0.087 12.789 -0.069 0.117 -15.731
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.066 -0.007 0.052 0.027 -0.003
0.578 0.140 0.121 0.062 -0.006 0.024 0.012 -0.001
0.130 0.121 2.264 -0.030 0.077 0.276 -0.021 0.053
0.066 0.062 -0.030 2.299 -0.131 -0.020 0.292 -0.089
-0.007 -0.006 0.077 -0.131 2.468 0.053 -0.090 0.413
0.052 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.027 0.012 -0.021 0.292 -0.090 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -3.98138 873.10006 -29.57311 -50.38011 -65.49116 -602.43551
Hartree 722.20615 1325.52936 760.47549 -50.79533 -33.41261 -425.68461
E(xc) -204.12060 -203.60855 -204.41707 0.05561 -0.06755 -0.37905
Local -1291.62953 -2757.16839 -1324.80793 107.45078 94.46709 1011.75943
n-local 16.99883 16.42175 16.12137 0.31507 -0.66996 -0.24202
augment 6.83485 6.77838 8.13991 -0.47327 0.31823 0.68418
Kinetic 743.17345 728.55929 763.49141 -6.11122 4.86160 16.23501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9851857 -2.8550478 -3.0368814 0.0615346 0.0056496 -0.0625728
in kB -4.7827968 -4.5742928 -4.8656225 0.0985894 0.0090516 -0.1002527
external PRESSURE = -4.7409041 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.167E+03 0.565E+02 0.287E+02 -.183E+03 -.645E+02 -.801E+00 0.154E+02 0.790E+01 -.158E-03 -.548E-04 0.569E-03
-.547E+02 -.361E+02 0.142E+03 0.504E+02 0.308E+02 -.159E+03 0.424E+01 0.520E+01 0.169E+02 0.320E-03 0.209E-03 0.401E-04
0.130E+02 0.555E+02 -.131E+03 -.295E+00 -.575E+02 0.141E+03 -.127E+02 0.204E+01 -.998E+01 0.195E-04 -.220E-03 0.147E-03
0.104E+03 -.164E+03 0.227E+02 -.138E+03 0.174E+03 -.362E+02 0.342E+02 -.933E+01 0.135E+02 -.594E-03 0.616E-03 0.799E-04
0.109E+03 0.134E+03 0.892E+00 -.112E+03 -.136E+03 -.111E+01 0.280E+01 0.236E+01 0.230E+00 -.319E-03 -.690E-04 0.515E-03
-.157E+03 0.656E+02 0.154E+02 0.160E+03 -.667E+02 -.147E+02 -.374E+01 0.106E+01 -.682E+00 0.692E-03 -.104E-02 0.658E-03
0.830E+02 -.288E+02 -.144E+03 -.845E+02 0.302E+02 0.146E+03 0.154E+01 -.139E+01 -.262E+01 -.690E-04 0.495E-03 -.231E-03
-.194E+02 -.144E+03 0.397E+02 0.189E+02 0.147E+03 -.397E+02 0.513E+00 -.316E+01 0.638E-01 -.142E-03 0.159E-02 0.501E-04
0.887E+01 0.442E+02 -.235E+02 -.886E+01 -.469E+02 0.251E+02 0.200E-02 0.273E+01 -.166E+01 -.457E-04 -.724E-04 0.673E-04
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.248E+01 -.165E+00 0.196E+01 -.494E-04 -.229E-04 0.767E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.332E+02 -.149E+01 0.188E+01 0.216E+01 0.760E-04 -.111E-03 -.374E-04
-.417E+02 -.265E+00 -.309E+02 0.435E+02 0.915E+00 0.334E+02 -.183E+01 -.636E+00 -.248E+01 0.718E-04 -.242E-04 0.108E-03
0.482E+02 0.176E+01 -.188E+02 -.514E+02 -.217E+01 0.192E+02 0.316E+01 0.391E+00 -.390E+00 -.310E-04 0.364E-04 0.205E-04
-.105E+02 -.120E+02 -.462E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.580E+00 -.273E+01 -.286E-05 0.541E-04 0.308E-04
0.291E+02 -.237E+02 0.232E+02 -.321E+02 0.244E+02 -.242E+02 0.290E+01 -.801E+00 0.949E+00 0.137E-05 0.100E-03 -.211E-05
-.273E+02 -.270E+02 0.250E+02 0.294E+02 0.284E+02 -.268E+02 -.214E+01 -.142E+01 0.181E+01 -.500E-05 0.103E-03 -.423E-04
-.178E+02 -.285E+02 -.249E+02 0.183E+02 0.294E+02 0.277E+02 -.449E+00 -.911E+00 -.279E+01 -.256E-04 0.101E-03 0.523E-04
-.706E+02 -.564E+02 0.111E+02 0.780E+02 0.598E+02 -.128E+02 -.734E+01 -.339E+01 0.167E+01 -.459E-03 -.990E-04 0.126E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.928E+01 -.238E+02 0.284E-13 0.000E+00 0.586E-13 0.199E+02 0.927E+01 0.238E+02 -.720E-03 0.159E-02 0.223E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64382 2.55039 4.77238 0.065627 0.031791 -0.034285
5.56572 4.76817 3.52320 -0.000132 -0.013041 -0.012462
3.24590 3.75770 6.73706 -0.002785 0.013044 0.023300
2.68420 6.39787 6.27641 -0.007696 0.006483 -0.005218
3.27361 2.51241 5.67135 -0.019191 -0.029600 0.015954
5.97673 3.36388 4.26851 -0.051604 -0.031595 0.017112
2.55862 5.13205 7.32955 -0.004214 -0.015650 -0.004852
5.38005 6.39991 3.62030 0.010221 0.022753 -0.006000
3.27323 1.24163 6.44019 0.004501 -0.027901 0.008604
2.10570 2.59434 4.75214 -0.025801 0.017301 -0.011835
6.66442 2.50251 3.27699 0.011657 -0.003229 -0.021209
6.84043 3.67201 5.44280 0.006735 0.014159 0.017635
1.09733 4.94198 7.50862 -0.017581 -0.011552 -0.009686
3.25765 5.41033 8.61383 0.013735 0.018803 0.001121
4.01215 6.77981 3.17251 -0.015232 -0.019878 -0.013818
6.39713 7.07285 2.76464 0.015077 0.002047 0.016879
5.56303 6.85111 5.04127 -0.014659 0.009035 -0.000804
3.56114 6.77621 6.09881 0.031340 0.017028 0.019564
-----------------------------------------------------------------------------------
total drift: 0.002109 -0.006724 0.015632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397041831 eV
energy without entropy= -90.4562498420 energy(sigma->0) = -90.44521940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.940
6 0.671 0.957 0.308 1.936
7 0.675 0.962 0.301 1.937
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.763
User time (sec): 160.883
System time (sec): 0.880
Elapsed time (sec): 161.920
Maximum memory used (kb): 891060.
Average memory used (kb): N/A
Minor page faults: 181213
Major page faults: 0
Voluntary context switches: 2796