./iterations/neb0_image02_iter115_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:50:38
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 0.239 0.480- 6 1.64 5 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.329 0.373 0.668- 5 1.64 7 1.64
4 0.276 0.631 0.599- 18 0.97 7 1.66
5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.516 0.717- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.535 0.642 0.375- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.248 0.476- 5 1.49
11 0.661 0.261 0.322- 6 1.48
12 0.684 0.358 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.335 0.557 0.841- 7 1.49
15 0.396 0.689 0.349- 8 1.49
16 0.626 0.694 0.270- 8 1.49
17 0.579 0.693 0.509- 8 1.50
18 0.340 0.703 0.611- 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)
0.467862870 0.239186170 0.479965200
0.538410760 0.476955000 0.374138050
0.328895850 0.373246090 0.668285400
0.276048920 0.631432330 0.599325650
0.329610630 0.242731550 0.568893270
0.593334790 0.333814240 0.431917850
0.263034870 0.515624000 0.716919640
0.534645870 0.641631730 0.375444860
0.326584460 0.119290950 0.652266020
0.212895560 0.247667220 0.476353190
0.661182710 0.261179060 0.321798530
0.684378790 0.357655700 0.547807780
0.117878760 0.495963060 0.737940620
0.334734070 0.557244600 0.840612860
0.395816050 0.689178700 0.349238200
0.625737310 0.693880840 0.269866410
0.579356790 0.692622830 0.508862390
0.339677050 0.703213940 0.611422090
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)
0.46786287 0.23918617 0.47996520
0.53841076 0.47695500 0.37413805
0.32889585 0.37324609 0.66828540
0.27604892 0.63143233 0.59932565
0.32961063 0.24273155 0.56889327
0.59333479 0.33381424 0.43191785
0.26303487 0.51562400 0.71691964
0.53464587 0.64163173 0.37544486
0.32658446 0.11929095 0.65226602
0.21289556 0.24766722 0.47635319
0.66118271 0.26117906 0.32179853
0.68437879 0.35765570 0.54780778
0.11787876 0.49596306 0.73794062
0.33473407 0.55724460 0.84061286
0.39581605 0.68917870 0.34923820
0.62573731 0.69388084 0.26986641
0.57935679 0.69262283 0.50886239
0.33967705 0.70321394 0.61142209
position of ions in cartesian coordinates (Angst):
4.67862870 2.39186170 4.79965200
5.38410760 4.76955000 3.74138050
3.28895850 3.73246090 6.68285400
2.76048920 6.31432330 5.99325650
3.29610630 2.42731550 5.68893270
5.93334790 3.33814240 4.31917850
2.63034870 5.15624000 7.16919640
5.34645870 6.41631730 3.75444860
3.26584460 1.19290950 6.52266020
2.12895560 2.47667220 4.76353190
6.61182710 2.61179060 3.21798530
6.84378790 3.57655700 5.47807780
1.17878760 4.95963060 7.37940620
3.34734070 5.57244600 8.40612860
3.95816050 6.89178700 3.49238200
6.25737310 6.93880840 2.69866410
5.79356790 6.92622830 5.08862390
3.39677050 7.03213940 6.11422090
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4061 (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) : 0.3647996E+03 (-0.1432881E+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 = 896.83884324
-Hartree energ DENC = -2691.08649307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89570787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154615
eigenvalues EBANDS = -273.57484280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.79957938 eV
energy without entropy = 364.79803323 energy(sigma->0) = 364.79906400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608245E+03 (-0.3462278E+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 = 896.83884324
-Hartree energ DENC = -2691.08649307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89570787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00362152
eigenvalues EBANDS = -634.40145232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97504523 eV
energy without entropy = 3.97142372 energy(sigma->0) = 3.97383806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9958950E+02 (-0.9925656E+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 = 896.83884324
-Hartree energ DENC = -2691.08649307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89570787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831384
eigenvalues EBANDS = -734.00564280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61445292 eV
energy without entropy = -95.63276676 energy(sigma->0) = -95.62055753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4580415E+01 (-0.4569296E+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 = 896.83884324
-Hartree energ DENC = -2691.08649307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89570787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02436705
eigenvalues EBANDS = -738.59211150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19486842 eV
energy without entropy = -100.21923547 energy(sigma->0) = -100.20299077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8871782E-01 (-0.8868103E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6721587 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2691.08649307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89570787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02390615
eigenvalues EBANDS = -738.68036841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28358623 eV
energy without entropy = -100.30749238 energy(sigma->0) = -100.29155495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8612279E+01 (-0.3091449E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1105442 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2794.08817178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64598698
PAW double counting = 3104.89368181 -3043.30713971
entropy T*S EENTRO = 0.02054978
eigenvalues EBANDS = -632.31020873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67130723 eV
energy without entropy = -91.69185701 energy(sigma->0) = -91.67815716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8203651E+00 (-0.1838028E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0224060 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48332E+00
rms(prec ) = 0.59066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1425 1.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2820.41998113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73833797
PAW double counting = 4734.22719645 -4672.75484673
entropy T*S EENTRO = 0.01908330
eigenvalues EBANDS = -607.13472643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85094213 eV
energy without entropy = -90.87002543 energy(sigma->0) = -90.85730323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3848561E+00 (-0.5597822E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0459226 magnetization
Broyden mixing:
rms(total) = 0.16895E+00 rms(broyden)= 0.16893E+00
rms(prec ) = 0.23101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2041 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2835.41900898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96882500
PAW double counting = 5440.12822904 -5378.65738365
entropy T*S EENTRO = 0.01807745
eigenvalues EBANDS = -592.97881929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46608599 eV
energy without entropy = -90.48416344 energy(sigma->0) = -90.47211181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8940717E-01 (-0.1384533E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0492289 magnetization
Broyden mixing:
rms(total) = 0.43292E-01 rms(broyden)= 0.43269E-01
rms(prec ) = 0.86842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.3734 1.1068 1.1068 1.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2851.69824409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01039947
PAW double counting = 5750.46088901 -5689.04676430
entropy T*S EENTRO = 0.01778790
eigenvalues EBANDS = -577.59474124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37667882 eV
energy without entropy = -90.39446672 energy(sigma->0) = -90.38260812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6198147E-02 (-0.4840324E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0382200 magnetization
Broyden mixing:
rms(total) = 0.32479E-01 rms(broyden)= 0.32465E-01
rms(prec ) = 0.55097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.2776 2.2776 0.9091 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2860.67728886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38408535
PAW double counting = 5785.51887811 -5724.11884833
entropy T*S EENTRO = 0.01729931
eigenvalues EBANDS = -568.96860069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37048067 eV
energy without entropy = -90.38777998 energy(sigma->0) = -90.37624711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3625755E-02 (-0.7303192E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0403846 magnetization
Broyden mixing:
rms(total) = 0.14743E-01 rms(broyden)= 0.14742E-01
rms(prec ) = 0.33479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6887 1.9228 1.0465 1.1572 1.2381 1.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2861.70873375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33469634
PAW double counting = 5733.13549702 -5671.70274239
entropy T*S EENTRO = 0.01724245
eigenvalues EBANDS = -567.92406053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37410643 eV
energy without entropy = -90.39134888 energy(sigma->0) = -90.37985391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3416321E-02 (-0.7653544E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0449473 magnetization
Broyden mixing:
rms(total) = 0.13509E-01 rms(broyden)= 0.13498E-01
rms(prec ) = 0.23905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
2.6358 2.6358 0.9549 1.1355 1.1355 1.0896 1.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2864.16020662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40428278
PAW double counting = 5730.93002802 -5669.48322842
entropy T*S EENTRO = 0.01725783
eigenvalues EBANDS = -565.55965078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37752275 eV
energy without entropy = -90.39478058 energy(sigma->0) = -90.38327536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2643621E-02 (-0.1662296E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0437420 magnetization
Broyden mixing:
rms(total) = 0.80158E-02 rms(broyden)= 0.80144E-02
rms(prec ) = 0.15290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.3689 2.5292 2.1273 0.9341 1.0909 1.0909 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2865.00563341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38722923
PAW double counting = 5710.80718233 -5649.35716618
entropy T*S EENTRO = 0.01711965
eigenvalues EBANDS = -564.70289242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38016637 eV
energy without entropy = -90.39728602 energy(sigma->0) = -90.38587292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3101252E-02 (-0.1401356E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0422941 magnetization
Broyden mixing:
rms(total) = 0.59568E-02 rms(broyden)= 0.59539E-02
rms(prec ) = 0.94535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
4.3535 2.4220 2.4220 1.1363 1.1363 1.0491 0.8810 0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2866.53582459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42663055
PAW double counting = 5722.79854731 -5661.34916008
entropy T*S EENTRO = 0.01700017
eigenvalues EBANDS = -563.21445541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38326762 eV
energy without entropy = -90.40026779 energy(sigma->0) = -90.38893435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2230946E-02 (-0.3707454E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0413456 magnetization
Broyden mixing:
rms(total) = 0.44928E-02 rms(broyden)= 0.44917E-02
rms(prec ) = 0.66816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
5.2387 2.6825 2.3046 1.4917 1.0623 1.0623 1.0838 1.0838 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.06503002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44032923
PAW double counting = 5727.57476027 -5666.12840380
entropy T*S EENTRO = 0.01701076
eigenvalues EBANDS = -562.69815943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38549857 eV
energy without entropy = -90.40250932 energy(sigma->0) = -90.39116882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1478514E-02 (-0.7046429E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0432157 magnetization
Broyden mixing:
rms(total) = 0.32874E-02 rms(broyden)= 0.32834E-02
rms(prec ) = 0.46318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
5.9434 3.0132 2.6440 1.8423 1.0315 1.0315 1.1486 1.1486 1.2087 0.9183
0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2866.97413027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42373775
PAW double counting = 5721.21146869 -5659.76079919
entropy T*S EENTRO = 0.01703453
eigenvalues EBANDS = -562.77828303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38697708 eV
energy without entropy = -90.40401161 energy(sigma->0) = -90.39265526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8710118E-03 (-0.1552599E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0432461 magnetization
Broyden mixing:
rms(total) = 0.21633E-02 rms(broyden)= 0.21629E-02
rms(prec ) = 0.27343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
6.4742 3.1198 2.5246 2.0907 1.0299 1.0299 1.1377 1.1377 1.1432 0.9049
0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.05278712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42412864
PAW double counting = 5723.72917156 -5662.27889017
entropy T*S EENTRO = 0.01699622
eigenvalues EBANDS = -562.70046166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38784809 eV
energy without entropy = -90.40484432 energy(sigma->0) = -90.39351350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1615199E-03 (-0.5579980E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0429920 magnetization
Broyden mixing:
rms(total) = 0.10284E-02 rms(broyden)= 0.10276E-02
rms(prec ) = 0.13832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
6.6621 3.1916 2.3856 2.3856 1.0471 1.0471 1.4195 1.1566 1.1566 1.0756
1.0756 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.02666461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42251842
PAW double counting = 5723.84053727 -5662.39028698
entropy T*S EENTRO = 0.01699271
eigenvalues EBANDS = -562.72510086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38800961 eV
energy without entropy = -90.40500233 energy(sigma->0) = -90.39367385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1763205E-03 (-0.3022433E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0426892 magnetization
Broyden mixing:
rms(total) = 0.35735E-03 rms(broyden)= 0.35642E-03
rms(prec ) = 0.57108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.3501 4.0797 2.6573 2.3113 1.6966 1.0286 1.0286 1.1186 1.1186 1.0735
1.0735 0.9484 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.02715798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42300551
PAW double counting = 5725.02824728 -5663.57827164
entropy T*S EENTRO = 0.01698387
eigenvalues EBANDS = -562.72498741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38818593 eV
energy without entropy = -90.40516980 energy(sigma->0) = -90.39384722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5297357E-04 (-0.5168945E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0426321 magnetization
Broyden mixing:
rms(total) = 0.46342E-03 rms(broyden)= 0.46334E-03
rms(prec ) = 0.59057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.4817 4.0906 2.6251 2.1751 1.9467 1.0960 1.0960 1.1001 1.1001 1.1576
1.1576 0.9730 0.8996 0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.02771462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42314417
PAW double counting = 5725.41725920 -5663.96737253
entropy T*S EENTRO = 0.01698173
eigenvalues EBANDS = -562.72453129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38823891 eV
energy without entropy = -90.40522064 energy(sigma->0) = -90.39389948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3290418E-04 (-0.5714092E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0425818 magnetization
Broyden mixing:
rms(total) = 0.52677E-03 rms(broyden)= 0.52665E-03
rms(prec ) = 0.66673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
7.7520 4.5263 2.7178 2.6483 2.1887 1.6645 1.0445 1.0445 1.1346 1.1346
1.1013 1.1013 0.9502 0.9502 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.03182920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42365907
PAW double counting = 5725.00557017 -5663.55589989
entropy T*S EENTRO = 0.01698619
eigenvalues EBANDS = -562.72075258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38827181 eV
energy without entropy = -90.40525800 energy(sigma->0) = -90.39393387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2242300E-04 (-0.5018310E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0426499 magnetization
Broyden mixing:
rms(total) = 0.28281E-03 rms(broyden)= 0.28272E-03
rms(prec ) = 0.35407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
7.7665 4.6353 2.8028 2.8028 2.1464 1.8130 1.0634 1.0634 1.0732 1.0732
1.0999 1.0999 0.9998 0.9998 0.9072 0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.01099941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42259280
PAW double counting = 5724.17987057 -5662.72999208
entropy T*S EENTRO = 0.01698942
eigenvalues EBANDS = -562.74074997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38829423 eV
energy without entropy = -90.40528365 energy(sigma->0) = -90.39395737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2061821E-05 (-0.4039343E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0426499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.83884324
-Hartree energ DENC = -2867.00540017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42222652
PAW double counting = 5724.05824961 -5662.60825809
entropy T*S EENTRO = 0.01698790
eigenvalues EBANDS = -562.74609650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38829630 eV
energy without entropy = -90.40528420 energy(sigma->0) = -90.39395893
--------------------------------------------------------------------------------------------------------
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 -79.6398 2 -79.6555 3 -79.6890 4 -79.6631 5 -93.1168
6 -93.0709 7 -93.0100 8 -92.7462 9 -39.6518 10 -39.6299
11 -39.6094 12 -39.6110 13 -39.5989 14 -39.7012 15 -39.6400
16 -39.6742 17 -39.7690 18 -44.0471
E-fermi : -5.7552 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2390 2.00000
2 -24.0056 2.00000
3 -23.6630 2.00000
4 -23.3303 2.00000
5 -14.0548 2.00000
6 -13.4237 2.00000
7 -12.5789 2.00000
8 -11.5602 2.00000
9 -10.5178 2.00000
10 -9.8342 2.00000
11 -9.4335 2.00000
12 -9.3473 2.00000
13 -8.9544 2.00000
14 -8.5981 2.00000
15 -8.4891 2.00000
16 -8.1871 2.00000
17 -7.8540 2.00000
18 -7.6139 2.00000
19 -7.1106 2.00000
20 -6.8964 2.00000
21 -6.7857 2.00000
22 -6.4656 2.00001
23 -6.3551 2.00019
24 -6.1473 2.01814
25 -5.9160 1.98201
26 -0.0064 0.00000
27 0.0748 0.00000
28 0.5773 0.00000
29 0.6267 0.00000
30 0.7064 0.00000
31 1.1718 0.00000
32 1.3761 0.00000
33 1.5397 0.00000
34 1.5852 0.00000
35 1.7733 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2396 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3308 2.00000
5 -14.0551 2.00000
6 -13.4240 2.00000
7 -12.5794 2.00000
8 -11.5607 2.00000
9 -10.5173 2.00000
10 -9.8345 2.00000
11 -9.4353 2.00000
12 -9.3482 2.00000
13 -8.9543 2.00000
14 -8.5986 2.00000
15 -8.4887 2.00000
16 -8.1871 2.00000
17 -7.8550 2.00000
18 -7.6144 2.00000
19 -7.1132 2.00000
20 -6.8977 2.00000
21 -6.7869 2.00000
22 -6.4669 2.00001
23 -6.3570 2.00018
24 -6.1423 2.01960
25 -5.9207 1.99346
26 0.0720 0.00000
27 0.1356 0.00000
28 0.5305 0.00000
29 0.6847 0.00000
30 0.7500 0.00000
31 0.9358 0.00000
32 1.3124 0.00000
33 1.4498 0.00000
34 1.6559 0.00000
35 1.7466 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2396 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3308 2.00000
5 -14.0545 2.00000
6 -13.4237 2.00000
7 -12.5812 2.00000
8 -11.5610 2.00000
9 -10.5145 2.00000
10 -9.8339 2.00000
11 -9.4332 2.00000
12 -9.3522 2.00000
13 -8.9540 2.00000
14 -8.5980 2.00000
15 -8.4927 2.00000
16 -8.1888 2.00000
17 -7.8564 2.00000
18 -7.6132 2.00000
19 -7.1109 2.00000
20 -6.8957 2.00000
21 -6.7830 2.00000
22 -6.4718 2.00000
23 -6.3540 2.00019
24 -6.1474 2.01810
25 -5.9106 1.96778
26 -0.0062 0.00000
27 0.1068 0.00000
28 0.5077 0.00000
29 0.6417 0.00000
30 0.9640 0.00000
31 1.0056 0.00000
32 1.0933 0.00000
33 1.5382 0.00000
34 1.5979 0.00000
35 1.6745 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2396 2.00000
2 -24.0061 2.00000
3 -23.6633 2.00000
4 -23.3307 2.00000
5 -14.0551 2.00000
6 -13.4238 2.00000
7 -12.5794 2.00000
8 -11.5610 2.00000
9 -10.5176 2.00000
10 -9.8350 2.00000
11 -9.4350 2.00000
12 -9.3473 2.00000
13 -8.9544 2.00000
14 -8.5980 2.00000
15 -8.4895 2.00000
16 -8.1876 2.00000
17 -7.8551 2.00000
18 -7.6149 2.00000
19 -7.1130 2.00000
20 -6.8943 2.00000
21 -6.7867 2.00000
22 -6.4670 2.00001
23 -6.3563 2.00018
24 -6.1479 2.01798
25 -5.9173 1.98528
26 0.0764 0.00000
27 0.1304 0.00000
28 0.5040 0.00000
29 0.6766 0.00000
30 0.7135 0.00000
31 1.0560 0.00000
32 1.2393 0.00000
33 1.4740 0.00000
34 1.6384 0.00000
35 1.6748 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2395 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3307 2.00000
5 -14.0545 2.00000
6 -13.4237 2.00000
7 -12.5813 2.00000
8 -11.5608 2.00000
9 -10.5137 2.00000
10 -9.8338 2.00000
11 -9.4346 2.00000
12 -9.3526 2.00000
13 -8.9534 2.00000
14 -8.5980 2.00000
15 -8.4920 2.00000
16 -8.1882 2.00000
17 -7.8568 2.00000
18 -7.6128 2.00000
19 -7.1124 2.00000
20 -6.8965 2.00000
21 -6.7832 2.00000
22 -6.4723 2.00000
23 -6.3552 2.00019
24 -6.1415 2.01983
25 -5.9147 1.97884
26 0.0422 0.00000
27 0.1585 0.00000
28 0.5799 0.00000
29 0.6678 0.00000
30 0.8283 0.00000
31 1.0524 0.00000
32 1.1807 0.00000
33 1.3319 0.00000
34 1.5145 0.00000
35 1.6249 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2394 2.00000
2 -24.0061 2.00000
3 -23.6633 2.00000
4 -23.3309 2.00000
5 -14.0545 2.00000
6 -13.4236 2.00000
7 -12.5814 2.00000
8 -11.5612 2.00000
9 -10.5140 2.00000
10 -9.8344 2.00000
11 -9.4342 2.00000
12 -9.3517 2.00000
13 -8.9534 2.00000
14 -8.5974 2.00000
15 -8.4927 2.00000
16 -8.1887 2.00000
17 -7.8568 2.00000
18 -7.6133 2.00000
19 -7.1122 2.00000
20 -6.8931 2.00000
21 -6.7830 2.00000
22 -6.4727 2.00000
23 -6.3547 2.00019
24 -6.1473 2.01813
25 -5.9108 1.96820
26 0.0592 0.00000
27 0.1485 0.00000
28 0.5001 0.00000
29 0.6881 0.00000
30 0.8223 0.00000
31 1.0357 0.00000
32 1.1814 0.00000
33 1.3954 0.00000
34 1.5210 0.00000
35 1.6844 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2395 2.00000
2 -24.0060 2.00000
3 -23.6632 2.00000
4 -23.3309 2.00000
5 -14.0551 2.00000
6 -13.4239 2.00000
7 -12.5796 2.00000
8 -11.5608 2.00000
9 -10.5167 2.00000
10 -9.8348 2.00000
11 -9.4362 2.00000
12 -9.3476 2.00000
13 -8.9538 2.00000
14 -8.5979 2.00000
15 -8.4886 2.00000
16 -8.1870 2.00000
17 -7.8556 2.00000
18 -7.6147 2.00000
19 -7.1149 2.00000
20 -6.8950 2.00000
21 -6.7869 2.00000
22 -6.4677 2.00001
23 -6.3574 2.00018
24 -6.1420 2.01968
25 -5.9210 1.99401
26 0.0900 0.00000
27 0.2149 0.00000
28 0.5874 0.00000
29 0.6517 0.00000
30 0.8300 0.00000
31 0.9688 0.00000
32 1.2238 0.00000
33 1.3276 0.00000
34 1.4705 0.00000
35 1.6542 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2392 2.00000
2 -24.0056 2.00000
3 -23.6629 2.00000
4 -23.3305 2.00000
5 -14.0543 2.00000
6 -13.4234 2.00000
7 -12.5812 2.00000
8 -11.5606 2.00000
9 -10.5130 2.00000
10 -9.8339 2.00000
11 -9.4352 2.00000
12 -9.3518 2.00000
13 -8.9525 2.00000
14 -8.5968 2.00000
15 -8.4915 2.00000
16 -8.1878 2.00000
17 -7.8569 2.00000
18 -7.6125 2.00000
19 -7.1136 2.00000
20 -6.8935 2.00000
21 -6.7824 2.00000
22 -6.4729 2.00000
23 -6.3552 2.00019
24 -6.1409 2.02002
25 -5.9142 1.97740
26 0.0956 0.00000
27 0.1943 0.00000
28 0.5774 0.00000
29 0.6174 0.00000
30 0.9296 0.00000
31 1.1212 0.00000
32 1.1713 0.00000
33 1.3284 0.00000
34 1.4806 0.00000
35 1.6199 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 -0.046 -0.020 0.006 0.058 0.025 -0.008
-16.750 20.553 0.059 0.025 -0.008 -0.075 -0.032 0.010
-0.046 0.059 -10.243 0.014 -0.039 12.652 -0.019 0.052
-0.020 0.025 0.014 -10.244 0.062 -0.019 12.653 -0.083
0.006 -0.008 -0.039 0.062 -10.330 0.052 -0.083 12.768
0.058 -0.075 12.652 -0.019 0.052 -15.547 0.026 -0.069
0.025 -0.032 -0.019 12.653 -0.083 0.026 -15.548 0.112
-0.008 0.010 0.052 -0.083 12.768 -0.069 0.112 -15.703
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.067 -0.021 0.065 0.027 -0.008
0.571 0.140 0.151 0.064 -0.020 0.030 0.013 -0.004
0.162 0.151 2.275 -0.029 0.076 0.285 -0.020 0.053
0.067 0.064 -0.029 2.290 -0.124 -0.019 0.289 -0.086
-0.021 -0.020 0.076 -0.124 2.447 0.053 -0.086 0.404
0.065 0.030 0.285 -0.019 0.053 0.040 -0.006 0.015
0.027 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.008 -0.004 0.053 -0.086 0.404 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 -30.05342 1044.34264 -117.45246 -45.72825 -68.21998 -587.77751
Hartree 729.30853 1442.58342 695.13675 -57.16922 -44.43433 -432.81146
E(xc) -204.31525 -203.41045 -204.45717 0.12374 -0.02435 -0.25625
Local -1283.27061 -3032.98202 -1173.36909 113.08733 112.22667 1011.95499
n-local 17.03541 16.49260 15.89728 0.24082 -0.41265 -0.24995
augment 7.45660 6.08459 8.21554 -0.70308 0.05101 0.25058
Kinetic 753.57255 716.36017 765.59393 -9.56289 0.82893 8.48699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7331315 -2.9959867 -2.9021717 0.2884521 0.0153183 -0.4026112
in kB -4.3789614 -4.8001019 -4.6497936 0.4621514 0.0245427 -0.6450545
external PRESSURE = -4.6096190 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.186E+03 0.583E+02 0.413E+02 -.205E+03 -.664E+02 -.257E+01 0.190E+02 0.814E+01 -.106E-03 -.236E-03 0.301E-03
-.420E+02 -.415E+02 0.133E+03 0.318E+02 0.371E+02 -.145E+03 0.101E+02 0.446E+01 0.120E+02 0.728E-03 0.433E-03 0.342E-03
0.178E+02 0.544E+02 -.143E+03 -.517E+01 -.566E+02 0.153E+03 -.126E+02 0.212E+01 -.103E+02 -.421E-03 -.340E-03 0.281E-04
0.105E+03 -.141E+03 0.453E+02 -.130E+03 0.134E+03 -.731E+02 0.247E+02 0.706E+01 0.279E+02 -.457E-03 0.473E-03 0.303E-04
0.112E+03 0.137E+03 -.624E+01 -.115E+03 -.139E+03 0.590E+01 0.273E+01 0.219E+01 0.313E+00 -.695E-03 -.637E-03 0.160E-03
-.164E+03 0.603E+02 0.259E+02 0.168E+03 -.613E+02 -.258E+02 -.359E+01 0.915E+00 -.172E+00 0.103E-02 -.818E-03 0.344E-03
0.835E+02 -.402E+02 -.147E+03 -.854E+02 0.418E+02 0.150E+03 0.193E+01 -.157E+01 -.281E+01 -.334E-03 0.830E-03 -.106E-03
-.338E+02 -.144E+03 0.476E+02 0.337E+02 0.147E+03 -.478E+02 0.483E-01 -.362E+01 0.157E+00 -.998E-05 0.144E-02 0.509E-04
0.990E+01 0.427E+02 -.261E+02 -.995E+01 -.453E+02 0.278E+02 0.654E-01 0.261E+01 -.177E+01 -.650E-04 -.587E-04 -.130E-05
0.445E+02 0.146E+02 0.274E+02 -.470E+02 -.145E+02 -.294E+02 0.246E+01 -.959E-01 0.197E+01 -.289E-04 -.608E-04 0.718E-04
-.327E+02 0.261E+02 0.351E+02 0.342E+02 -.277E+02 -.375E+02 -.146E+01 0.158E+01 0.239E+01 0.701E-04 -.722E-04 -.470E-05
-.434E+02 0.122E+01 -.298E+02 0.452E+02 -.714E+00 0.322E+02 -.191E+01 -.484E+00 -.243E+01 0.816E-04 -.305E-04 0.325E-04
0.488E+02 0.692E+00 -.201E+02 -.520E+02 -.115E+01 0.206E+02 0.317E+01 0.403E+00 -.448E+00 -.223E-04 0.235E-04 0.108E-04
-.113E+02 -.161E+02 -.465E+02 0.128E+02 0.169E+02 0.491E+02 -.151E+01 -.857E+00 -.263E+01 -.222E-04 0.548E-04 0.371E-04
0.271E+02 -.267E+02 0.232E+02 -.300E+02 0.277E+02 -.238E+02 0.295E+01 -.979E+00 0.535E+00 0.505E-04 0.753E-04 0.256E-04
-.259E+02 -.240E+02 0.305E+02 0.278E+02 0.252E+02 -.327E+02 -.190E+01 -.110E+01 0.222E+01 -.252E-04 0.697E-04 0.192E-04
-.241E+02 -.286E+02 -.246E+02 0.250E+02 0.297E+02 0.273E+02 -.948E+00 -.103E+01 -.269E+01 -.247E-04 0.651E-04 -.271E-04
-.492E+02 -.850E+02 -.147E+02 0.548E+02 0.914E+02 0.156E+02 -.544E+01 -.636E+01 -.845E+00 -.326E-03 -.260E-03 -.414E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.242E+02 -.316E+02 0.711E-13 0.114E-12 -.622E-13 0.163E+02 0.242E+02 0.316E+02 -.577E-03 0.947E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67863 2.39186 4.79965 -0.051696 0.034059 0.059413
5.38411 4.76955 3.74138 0.006976 0.025026 -0.015001
3.28896 3.73246 6.68285 0.038424 -0.030942 0.024740
2.76049 6.31432 5.99326 -0.094861 -0.086704 0.084393
3.29611 2.42732 5.68893 0.008899 -0.062937 -0.032815
5.93335 3.33814 4.31918 -0.006781 -0.015753 -0.020710
2.63035 5.15624 7.16920 -0.029727 0.041777 -0.055440
5.34646 6.41632 3.75445 -0.057882 -0.018427 -0.024058
3.26584 1.19291 6.52266 0.015397 0.040473 -0.011924
2.12896 2.47667 4.76353 0.005732 0.020338 0.007202
6.61183 2.61179 3.21799 0.035249 -0.010271 -0.016842
6.84379 3.57656 5.47808 -0.019947 0.025314 -0.025308
1.17879 4.95963 7.37941 -0.107230 -0.056153 0.054363
3.34734 5.57245 8.40613 0.003281 0.017727 -0.003907
3.95816 6.89179 3.49238 0.053509 -0.033538 -0.035520
6.25737 6.93881 2.69866 0.055714 0.013665 -0.011608
5.79357 6.92623 5.08862 0.007701 0.023704 0.015189
3.39677 7.03214 6.11422 0.137241 0.072642 0.007835
-----------------------------------------------------------------------------------
total drift: 0.023643 0.008516 0.001054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3882962964 eV
energy without entropy= -90.4052841984 energy(sigma->0) = -90.39395893
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.979 0.005 4.218
4 1.245 2.948 0.010 4.204
5 0.671 0.956 0.306 1.933
6 0.671 0.958 0.308 1.937
7 0.674 0.963 0.301 1.938
8 0.687 0.978 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
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 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.132
User time (sec): 160.220
System time (sec): 0.912
Elapsed time (sec): 161.324
Maximum memory used (kb): 893456.
Average memory used (kb): N/A
Minor page faults: 172135
Major page faults: 0
Voluntary context switches: 3418