iterations/neb0_image04_iter265_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 08:52:23
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 0.262 0.492- 6 1.63 5 1.64
2 0.561 0.505 0.429- 6 1.63 8 1.64
3 0.282 0.349 0.671- 7 1.63 5 1.64
4 0.229 0.579 0.552- 18 0.97 7 1.66
5 0.327 0.230 0.567- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.238 0.504 0.700- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.584 0.665 0.401- 16 1.49 17 1.49 15 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.219 0.214 0.465- 5 1.49
11 0.648 0.293 0.320- 6 1.48
12 0.701 0.336 0.556- 6 1.48
13 0.107 0.505 0.770- 7 1.49
14 0.343 0.566 0.786- 7 1.49
15 0.462 0.741 0.441- 8 1.49
16 0.612 0.688 0.257- 8 1.49
17 0.699 0.715 0.482- 8 1.49
18 0.186 0.666 0.547- 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)
0.468047690 0.262405910 0.491582580
0.561131050 0.504972850 0.428525150
0.281670440 0.349390750 0.670978060
0.229270850 0.578848310 0.551981500
0.326513510 0.230205890 0.566848350
0.599941580 0.348233600 0.448041140
0.238120130 0.504125650 0.699615280
0.584142650 0.664887540 0.401447270
0.344069400 0.106445230 0.648480530
0.219302720 0.214240330 0.464673690
0.648382220 0.292696730 0.319990320
0.700886370 0.336487550 0.555533300
0.106506470 0.504790920 0.770161440
0.342759510 0.565501190 0.786346440
0.461709270 0.740659610 0.441029670
0.611902540 0.687744010 0.256927060
0.699349110 0.714959180 0.481708370
0.186380440 0.665922530 0.547188150
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)
0.46804769 0.26240591 0.49158258
0.56113105 0.50497285 0.42852515
0.28167044 0.34939075 0.67097806
0.22927085 0.57884831 0.55198150
0.32651351 0.23020589 0.56684835
0.59994158 0.34823360 0.44804114
0.23812013 0.50412565 0.69961528
0.58414265 0.66488754 0.40144727
0.34406940 0.10644523 0.64848053
0.21930272 0.21424033 0.46467369
0.64838222 0.29269673 0.31999032
0.70088637 0.33648755 0.55553330
0.10650647 0.50479092 0.77016144
0.34275951 0.56550119 0.78634644
0.46170927 0.74065961 0.44102967
0.61190254 0.68774401 0.25692706
0.69934911 0.71495918 0.48170837
0.18638044 0.66592253 0.54718815
position of ions in cartesian coordinates (Angst):
4.68047690 2.62405910 4.91582580
5.61131050 5.04972850 4.28525150
2.81670440 3.49390750 6.70978060
2.29270850 5.78848310 5.51981500
3.26513510 2.30205890 5.66848350
5.99941580 3.48233600 4.48041140
2.38120130 5.04125650 6.99615280
5.84142650 6.64887540 4.01447270
3.44069400 1.06445230 6.48480530
2.19302720 2.14240330 4.64673690
6.48382220 2.92696730 3.19990320
7.00886370 3.36487550 5.55533300
1.06506470 5.04790920 7.70161440
3.42759510 5.65501190 7.86346440
4.61709270 7.40659610 4.41029670
6.11902540 6.87744010 2.56927060
6.99349110 7.14959180 4.81708370
1.86380440 6.65922530 5.47188150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4069 (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) : 0.3669708E+03 (-0.1430625E+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 = 869.73781077
-Hartree energ DENC = -2662.67592616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82911816
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01109449
eigenvalues EBANDS = -272.65613863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.97077662 eV
energy without entropy = 366.95968213 energy(sigma->0) = 366.96707845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663590E+03 (-0.3552087E+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 = 869.73781077
-Hartree energ DENC = -2662.67592616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82911816
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317797
eigenvalues EBANDS = -639.00720494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.61179378 eV
energy without entropy = 0.60861581 energy(sigma->0) = 0.61073446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9665131E+02 (-0.9635602E+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 = 869.73781077
-Hartree energ DENC = -2662.67592616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82911816
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02650178
eigenvalues EBANDS = -735.68183466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03951212 eV
energy without entropy = -96.06601390 energy(sigma->0) = -96.04834605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4328467E+01 (-0.4318897E+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 = 869.73781077
-Hartree energ DENC = -2662.67592616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82911816
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02896227
eigenvalues EBANDS = -740.01276181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36797878 eV
energy without entropy = -100.39694105 energy(sigma->0) = -100.37763287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8525306E-01 (-0.8522433E-01)
number of electron 50.0000207 magnetization
augmentation part 2.6873202 magnetization
Broyden mixing:
rms(total) = 0.22427E+01 rms(broyden)= 0.22416E+01
rms(prec ) = 0.27559E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2662.67592616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82911816
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02894093
eigenvalues EBANDS = -740.09799353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45323185 eV
energy without entropy = -100.48217277 energy(sigma->0) = -100.46287882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8753598E+01 (-0.3129681E+01)
number of electron 50.0000171 magnetization
augmentation part 2.1244390 magnetization
Broyden mixing:
rms(total) = 0.11763E+01 rms(broyden)= 0.11759E+01
rms(prec ) = 0.13141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2767.15044681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62188963
PAW double counting = 3127.60606074 -3066.04930684
entropy T*S EENTRO = 0.02629464
eigenvalues EBANDS = -632.12708746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69963413 eV
energy without entropy = -91.72592878 energy(sigma->0) = -91.70839902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8637694E+00 (-0.1837165E+00)
number of electron 50.0000168 magnetization
augmentation part 2.0385891 magnetization
Broyden mixing:
rms(total) = 0.48587E+00 rms(broyden)= 0.48577E+00
rms(prec ) = 0.59773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1240 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2794.12054397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75349735
PAW double counting = 4780.50536911 -4719.07720387
entropy T*S EENTRO = 0.02665738
eigenvalues EBANDS = -606.29660267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83586470 eV
energy without entropy = -90.86252208 energy(sigma->0) = -90.84475049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4092636E+00 (-0.5459082E-01)
number of electron 50.0000169 magnetization
augmentation part 2.0579286 magnetization
Broyden mixing:
rms(total) = 0.18195E+00 rms(broyden)= 0.18190E+00
rms(prec ) = 0.25056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.0924 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2809.83393567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02254495
PAW double counting = 5502.71921018 -5441.30261529
entropy T*S EENTRO = 0.02601520
eigenvalues EBANDS = -591.43078241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42660108 eV
energy without entropy = -90.45261628 energy(sigma->0) = -90.43527282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9103138E-01 (-0.1555495E-01)
number of electron 50.0000169 magnetization
augmentation part 2.0678392 magnetization
Broyden mixing:
rms(total) = 0.60865E-01 rms(broyden)= 0.60762E-01
rms(prec ) = 0.11385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.2575 1.1180 1.1180 0.7829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2823.73051541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92117964
PAW double counting = 5814.89274963 -5753.52450899
entropy T*S EENTRO = 0.02623835
eigenvalues EBANDS = -578.29367488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33556970 eV
energy without entropy = -90.36180805 energy(sigma->0) = -90.34431582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1665959E-01 (-0.4183742E-02)
number of electron 50.0000169 magnetization
augmentation part 2.0597623 magnetization
Broyden mixing:
rms(total) = 0.36075E-01 rms(broyden)= 0.36063E-01
rms(prec ) = 0.72794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
2.2017 1.6439 1.0382 1.0382 0.7543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2830.56186423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26015785
PAW double counting = 5874.69633005 -5813.35200138
entropy T*S EENTRO = 0.02474394
eigenvalues EBANDS = -571.75923830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31891011 eV
energy without entropy = -90.34365405 energy(sigma->0) = -90.32715809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1564239E-02 (-0.1558167E-02)
number of electron 50.0000168 magnetization
augmentation part 2.0532790 magnetization
Broyden mixing:
rms(total) = 0.24719E-01 rms(broyden)= 0.24696E-01
rms(prec ) = 0.50228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
2.3448 2.3448 1.0583 1.0583 0.8053 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2835.33079215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39770462
PAW double counting = 5848.31202435 -5786.95178167
entropy T*S EENTRO = 0.02445153
eigenvalues EBANDS = -567.14504300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32047435 eV
energy without entropy = -90.34492589 energy(sigma->0) = -90.32862486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2741824E-02 (-0.3118213E-03)
number of electron 50.0000168 magnetization
augmentation part 2.0559828 magnetization
Broyden mixing:
rms(total) = 0.12918E-01 rms(broyden)= 0.12886E-01
rms(prec ) = 0.30460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
2.5195 2.5195 1.1790 1.1790 1.0078 0.7586 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2838.02060119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44802466
PAW double counting = 5812.51043954 -5751.12486684
entropy T*S EENTRO = 0.02479771
eigenvalues EBANDS = -564.53397202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32321618 eV
energy without entropy = -90.34801389 energy(sigma->0) = -90.33148208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3494098E-02 (-0.2976435E-03)
number of electron 50.0000168 magnetization
augmentation part 2.0583040 magnetization
Broyden mixing:
rms(total) = 0.12234E-01 rms(broyden)= 0.12218E-01
rms(prec ) = 0.22224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.8836 2.4289 1.3235 1.1129 1.1129 0.9647 0.7323 0.7323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2839.70099415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47219093
PAW double counting = 5797.82666630 -5736.42701800
entropy T*S EENTRO = 0.02451069
eigenvalues EBANDS = -562.89502800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32671028 eV
energy without entropy = -90.35122097 energy(sigma->0) = -90.33488051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2746495E-02 (-0.1653281E-03)
number of electron 50.0000168 magnetization
augmentation part 2.0561241 magnetization
Broyden mixing:
rms(total) = 0.59132E-02 rms(broyden)= 0.58963E-02
rms(prec ) = 0.12923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
4.1468 2.5435 2.0746 1.1064 1.1064 0.9625 0.9625 0.7174 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2841.23426692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51023800
PAW double counting = 5802.82752148 -5741.43102383
entropy T*S EENTRO = 0.02465128
eigenvalues EBANDS = -561.39953875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32945677 eV
energy without entropy = -90.35410806 energy(sigma->0) = -90.33767387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3070103E-02 (-0.7501999E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0555841 magnetization
Broyden mixing:
rms(total) = 0.41844E-02 rms(broyden)= 0.41809E-02
rms(prec ) = 0.74202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
4.7311 2.4425 2.4425 1.1486 1.1486 1.0180 1.0180 0.9782 0.7186 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.11042910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51161637
PAW double counting = 5799.61286027 -5738.21357426
entropy T*S EENTRO = 0.02455095
eigenvalues EBANDS = -560.53051308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33252687 eV
energy without entropy = -90.35707783 energy(sigma->0) = -90.34071052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2195649E-02 (-0.3137008E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0561272 magnetization
Broyden mixing:
rms(total) = 0.25100E-02 rms(broyden)= 0.25072E-02
rms(prec ) = 0.46868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
5.9817 2.7875 2.3679 1.8753 1.0799 1.0799 1.0002 1.0002 0.8989 0.7155
0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.33545153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50962464
PAW double counting = 5801.27522359 -5739.87636191
entropy T*S EENTRO = 0.02462163
eigenvalues EBANDS = -560.30534091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33472252 eV
energy without entropy = -90.35934415 energy(sigma->0) = -90.34292973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.1313361E-02 (-0.2857950E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0566838 magnetization
Broyden mixing:
rms(total) = 0.28505E-02 rms(broyden)= 0.28473E-02
rms(prec ) = 0.38907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7408
6.0849 2.9677 2.3534 2.0260 1.1217 1.1217 0.9670 0.9670 0.9494 0.8996
0.7156 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.25093786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49778557
PAW double counting = 5798.26475769 -5736.86498607
entropy T*S EENTRO = 0.02455636
eigenvalues EBANDS = -560.38017354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33603588 eV
energy without entropy = -90.36059225 energy(sigma->0) = -90.34422134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4456062E-03 (-0.7548014E-05)
number of electron 50.0000168 magnetization
augmentation part 2.0566743 magnetization
Broyden mixing:
rms(total) = 0.12045E-02 rms(broyden)= 0.12040E-02
rms(prec ) = 0.17513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8017
6.5248 3.2574 2.4468 2.0945 1.4994 1.0915 1.0915 1.1190 1.1190 0.7145
0.7145 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.26048476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49717595
PAW double counting = 5799.36558665 -5737.96544947
entropy T*S EENTRO = 0.02455479
eigenvalues EBANDS = -560.37082662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33648149 eV
energy without entropy = -90.36103628 energy(sigma->0) = -90.34466642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3107139E-03 (-0.1085711E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0561762 magnetization
Broyden mixing:
rms(total) = 0.13640E-02 rms(broyden)= 0.13626E-02
rms(prec ) = 0.17650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
6.9156 3.7832 2.5441 2.3301 1.6584 0.9875 0.9875 1.0585 1.0585 0.9422
0.9422 0.7158 0.7158 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.29587210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49944097
PAW double counting = 5800.73490042 -5739.33521759
entropy T*S EENTRO = 0.02455132
eigenvalues EBANDS = -560.33755719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33679220 eV
energy without entropy = -90.36134353 energy(sigma->0) = -90.34497598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8464155E-04 (-0.6350759E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0562051 magnetization
Broyden mixing:
rms(total) = 0.99142E-03 rms(broyden)= 0.99140E-03
rms(prec ) = 0.12616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
7.3453 4.1499 2.4753 2.4753 1.8538 1.1722 1.1722 1.1323 1.1323 1.0242
1.0242 0.7148 0.7148 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.28122424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49875051
PAW double counting = 5800.62109447 -5739.22127286
entropy T*S EENTRO = 0.02455462
eigenvalues EBANDS = -560.35174131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33687685 eV
energy without entropy = -90.36143147 energy(sigma->0) = -90.34506172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.6551131E-04 (-0.3948621E-05)
number of electron 50.0000168 magnetization
augmentation part 2.0563170 magnetization
Broyden mixing:
rms(total) = 0.54672E-03 rms(broyden)= 0.54522E-03
rms(prec ) = 0.70906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
7.5484 4.3987 2.6637 2.6637 1.9027 1.1217 1.1217 1.3428 1.1135 1.1135
0.9041 0.9041 0.9214 0.7146 0.7146 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.26955359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49821215
PAW double counting = 5799.99882027 -5738.59900891
entropy T*S EENTRO = 0.02455818
eigenvalues EBANDS = -560.36293243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33694236 eV
energy without entropy = -90.36150054 energy(sigma->0) = -90.34512842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1786148E-04 (-0.3151685E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0562921 magnetization
Broyden mixing:
rms(total) = 0.37075E-03 rms(broyden)= 0.37070E-03
rms(prec ) = 0.47584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
7.6823 4.5760 2.6057 2.6057 1.9590 1.1033 1.1033 1.4179 1.0537 1.0537
1.0394 1.0394 0.7152 0.7152 0.8397 0.8397 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.27203242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49843680
PAW double counting = 5799.76917206 -5738.36947573
entropy T*S EENTRO = 0.02455527
eigenvalues EBANDS = -560.36057817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33696022 eV
energy without entropy = -90.36151549 energy(sigma->0) = -90.34514531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.3849650E-05 (-0.3502233E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0562921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.73781077
-Hartree energ DENC = -2842.27564202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49863558
PAW double counting = 5799.82092333 -5738.42126479
entropy T*S EENTRO = 0.02455715
eigenvalues EBANDS = -560.35713528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33696407 eV
energy without entropy = -90.36152122 energy(sigma->0) = -90.34514979
--------------------------------------------------------------------------------------------------------
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 -79.6617 2 -79.6415 3 -79.5860 4 -79.5899 5 -93.0831
6 -93.0223 7 -92.9346 8 -92.6620 9 -39.5736 10 -39.5852
11 -39.6040 12 -39.5914 13 -39.5014 14 -39.4491 15 -39.5767
16 -39.6086 17 -39.6140 18 -43.9592
E-fermi : -5.6850 XC(G=0): -2.6740 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1833 2.00000
2 -23.9751 2.00000
3 -23.6100 2.00000
4 -23.3037 2.00000
5 -14.1570 2.00000
6 -13.4339 2.00000
7 -12.5036 2.00000
8 -11.4959 2.00000
9 -10.4384 2.00000
10 -9.8562 2.00000
11 -9.4288 2.00000
12 -9.2956 2.00000
13 -8.8103 2.00000
14 -8.5713 2.00000
15 -8.4818 2.00000
16 -8.0502 2.00000
17 -7.8547 2.00000
18 -7.3862 2.00000
19 -7.2068 2.00000
20 -7.0971 2.00000
21 -6.7187 2.00000
22 -6.3913 2.00001
23 -6.2030 2.00153
24 -5.8783 2.04262
25 -5.8352 1.95277
26 -0.1025 0.00000
27 0.1600 0.00000
28 0.4772 0.00000
29 0.6512 0.00000
30 0.9782 0.00000
31 1.1984 0.00000
32 1.3790 0.00000
33 1.5040 0.00000
34 1.6117 0.00000
35 1.7221 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9755 2.00000
3 -23.6106 2.00000
4 -23.3041 2.00000
5 -14.1572 2.00000
6 -13.4343 2.00000
7 -12.5038 2.00000
8 -11.4969 2.00000
9 -10.4368 2.00000
10 -9.8572 2.00000
11 -9.4284 2.00000
12 -9.2992 2.00000
13 -8.8104 2.00000
14 -8.5688 2.00000
15 -8.4829 2.00000
16 -8.0516 2.00000
17 -7.8557 2.00000
18 -7.3861 2.00000
19 -7.2066 2.00000
20 -7.0984 2.00000
21 -6.7210 2.00000
22 -6.3935 2.00001
23 -6.2034 2.00152
24 -5.8756 2.03908
25 -5.8409 1.96915
26 0.0996 0.00000
27 0.2080 0.00000
28 0.4495 0.00000
29 0.5798 0.00000
30 0.9426 0.00000
31 1.0209 0.00000
32 1.3912 0.00000
33 1.4443 0.00000
34 1.6038 0.00000
35 1.6270 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1839 2.00000
2 -23.9754 2.00000
3 -23.6104 2.00000
4 -23.3044 2.00000
5 -14.1568 2.00000
6 -13.4344 2.00000
7 -12.5052 2.00000
8 -11.4964 2.00000
9 -10.4337 2.00000
10 -9.8587 2.00000
11 -9.4352 2.00000
12 -9.2957 2.00000
13 -8.8094 2.00000
14 -8.5657 2.00000
15 -8.4836 2.00000
16 -8.0522 2.00000
17 -7.8588 2.00000
18 -7.3846 2.00000
19 -7.2105 2.00000
20 -7.0960 2.00000
21 -6.7194 2.00000
22 -6.3913 2.00001
23 -6.2058 2.00144
24 -5.8785 2.04279
25 -5.8328 1.94563
26 -0.0305 0.00000
27 0.2418 0.00000
28 0.5081 0.00000
29 0.6851 0.00000
30 0.8264 0.00000
31 1.0293 0.00000
32 1.1873 0.00000
33 1.5433 0.00000
34 1.6625 0.00000
35 1.7670 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1839 2.00000
2 -23.9755 2.00000
3 -23.6105 2.00000
4 -23.3042 2.00000
5 -14.1572 2.00000
6 -13.4342 2.00000
7 -12.5039 2.00000
8 -11.4965 2.00000
9 -10.4384 2.00000
10 -9.8568 2.00000
11 -9.4292 2.00000
12 -9.2962 2.00000
13 -8.8106 2.00000
14 -8.5716 2.00000
15 -8.4825 2.00000
16 -8.0513 2.00000
17 -7.8553 2.00000
18 -7.3868 2.00000
19 -7.2070 2.00000
20 -7.0982 2.00000
21 -6.7192 2.00000
22 -6.3919 2.00001
23 -6.2041 2.00149
24 -5.8781 2.04235
25 -5.8369 1.95793
26 -0.0545 0.00000
27 0.1857 0.00000
28 0.5707 0.00000
29 0.6834 0.00000
30 0.7263 0.00000
31 1.2021 0.00000
32 1.3588 0.00000
33 1.4663 0.00000
34 1.6378 0.00000
35 1.6780 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9754 2.00000
3 -23.6106 2.00000
4 -23.3043 2.00000
5 -14.1567 2.00000
6 -13.4344 2.00000
7 -12.5049 2.00000
8 -11.4969 2.00000
9 -10.4318 2.00000
10 -9.8592 2.00000
11 -9.4344 2.00000
12 -9.2989 2.00000
13 -8.8090 2.00000
14 -8.5626 2.00000
15 -8.4840 2.00000
16 -8.0532 2.00000
17 -7.8592 2.00000
18 -7.3837 2.00000
19 -7.2099 2.00000
20 -7.0965 2.00000
21 -6.7208 2.00000
22 -6.3928 2.00001
23 -6.2056 2.00144
24 -5.8749 2.03819
25 -5.8376 1.96002
26 0.1585 0.00000
27 0.2896 0.00000
28 0.5232 0.00000
29 0.5912 0.00000
30 0.8434 0.00000
31 0.9978 0.00000
32 1.2336 0.00000
33 1.3555 0.00000
34 1.4720 0.00000
35 1.6767 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1837 2.00000
2 -23.9754 2.00000
3 -23.6105 2.00000
4 -23.3042 2.00000
5 -14.1568 2.00000
6 -13.4342 2.00000
7 -12.5052 2.00000
8 -11.4965 2.00000
9 -10.4335 2.00000
10 -9.8590 2.00000
11 -9.4349 2.00000
12 -9.2958 2.00000
13 -8.8091 2.00000
14 -8.5654 2.00000
15 -8.4837 2.00000
16 -8.0525 2.00000
17 -7.8588 2.00000
18 -7.3844 2.00000
19 -7.2100 2.00000
20 -7.0963 2.00000
21 -6.7193 2.00000
22 -6.3911 2.00001
23 -6.2065 2.00141
24 -5.8774 2.04145
25 -5.8337 1.94830
26 -0.0132 0.00000
27 0.3068 0.00000
28 0.5135 0.00000
29 0.6884 0.00000
30 0.8620 0.00000
31 0.9535 0.00000
32 1.3119 0.00000
33 1.4190 0.00000
34 1.5532 0.00000
35 1.6370 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1837 2.00000
2 -23.9756 2.00000
3 -23.6106 2.00000
4 -23.3041 2.00000
5 -14.1572 2.00000
6 -13.4343 2.00000
7 -12.5038 2.00000
8 -11.4969 2.00000
9 -10.4365 2.00000
10 -9.8575 2.00000
11 -9.4285 2.00000
12 -9.2994 2.00000
13 -8.8101 2.00000
14 -8.5687 2.00000
15 -8.4830 2.00000
16 -8.0520 2.00000
17 -7.8555 2.00000
18 -7.3858 2.00000
19 -7.2060 2.00000
20 -7.0985 2.00000
21 -6.7208 2.00000
22 -6.3933 2.00001
23 -6.2039 2.00150
24 -5.8743 2.03731
25 -5.8422 1.97275
26 0.0939 0.00000
27 0.2372 0.00000
28 0.5641 0.00000
29 0.6723 0.00000
30 0.9037 0.00000
31 0.9982 0.00000
32 1.2314 0.00000
33 1.3281 0.00000
34 1.5672 0.00000
35 1.6416 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1834 2.00000
2 -23.9750 2.00000
3 -23.6102 2.00000
4 -23.3038 2.00000
5 -14.1566 2.00000
6 -13.4342 2.00000
7 -12.5047 2.00000
8 -11.4965 2.00000
9 -10.4314 2.00000
10 -9.8593 2.00000
11 -9.4340 2.00000
12 -9.2987 2.00000
13 -8.8083 2.00000
14 -8.5622 2.00000
15 -8.4838 2.00000
16 -8.0532 2.00000
17 -7.8587 2.00000
18 -7.3829 2.00000
19 -7.2086 2.00000
20 -7.0961 2.00000
21 -6.7200 2.00000
22 -6.3920 2.00001
23 -6.2058 2.00144
24 -5.8732 2.03568
25 -5.8384 1.96215
26 0.1422 0.00000
27 0.3394 0.00000
28 0.5858 0.00000
29 0.6056 0.00000
30 0.9133 0.00000
31 1.0583 0.00000
32 1.1107 0.00000
33 1.3245 0.00000
34 1.5172 0.00000
35 1.6229 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
13.678 -16.760 -0.026 -0.016 0.005 0.033 0.020 -0.006
-16.760 20.565 0.034 0.020 -0.006 -0.042 -0.025 0.007
-0.026 0.034 -10.243 0.020 -0.054 12.652 -0.027 0.073
-0.016 0.020 0.020 -10.236 0.058 -0.027 12.641 -0.077
0.005 -0.006 -0.054 0.058 -10.342 0.073 -0.077 12.783
0.033 -0.042 12.652 -0.027 0.073 -15.545 0.036 -0.097
0.020 -0.025 -0.027 12.641 -0.077 0.036 -15.531 0.104
-0.006 0.007 0.073 -0.077 12.783 -0.097 0.104 -15.721
total augmentation occupancy for first ion, spin component: 1
3.033 0.586 0.093 0.054 -0.015 0.037 0.022 -0.006
0.586 0.141 0.085 0.051 -0.015 0.016 0.010 -0.003
0.093 0.085 2.284 -0.045 0.113 0.287 -0.028 0.075
0.054 0.051 -0.045 2.287 -0.114 -0.028 0.280 -0.078
-0.015 -0.015 0.113 -0.114 2.487 0.075 -0.078 0.421
0.037 0.016 0.287 -0.028 0.075 0.041 -0.008 0.021
0.022 0.010 -0.028 0.280 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.078 0.421 0.021 -0.022 0.080
------------------------ 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 323.65304 961.88349 -415.80073 -61.12795 -145.60297 -521.34358
Hartree 1063.00733 1357.55518 421.70605 -31.39344 -97.26795 -375.98935
E(xc) -204.47094 -203.45297 -204.60475 -0.13815 -0.12030 -0.30635
Local -1976.13523 -2860.08668 -601.14821 82.45548 237.55262 886.08286
n-local 15.85749 15.83193 16.42268 -0.40065 -0.09114 0.43158
augment 8.02062 5.98326 8.16926 0.67749 0.22564 0.36020
Kinetic 759.74878 712.37952 764.83515 10.00972 5.20940 10.83004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7858510 -2.3731998 -2.8874960 0.0825056 -0.0947009 0.0653893
in kB -4.4634274 -3.8022869 -4.6262806 0.1321886 -0.1517277 0.1047653
external PRESSURE = -4.2973316 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.153E+03 0.574E+02 0.474E+02 -.164E+03 -.637E+02 -.198E+01 0.107E+02 0.639E+01 0.106E-03 -.617E-03 0.139E-04
-.473E+02 -.667E+02 0.588E+02 0.345E+02 0.663E+02 -.574E+02 0.127E+02 0.525E+00 -.140E+01 -.171E-03 -.376E-03 0.158E-03
0.649E+02 0.829E+02 -.155E+03 -.649E+02 -.909E+02 0.170E+03 0.148E+00 0.786E+01 -.147E+02 0.143E-03 -.446E-03 -.117E-03
0.779E+02 -.107E+03 0.975E+02 -.618E+02 0.858E+02 -.124E+03 -.161E+02 0.217E+02 0.267E+02 0.504E-03 -.503E-03 0.340E-03
0.802E+02 0.154E+03 0.735E+01 -.825E+02 -.157E+03 -.778E+01 0.217E+01 0.301E+01 0.640E+00 0.361E-03 -.141E-03 -.605E-04
-.153E+03 0.706E+02 0.402E+02 0.157E+03 -.718E+02 -.406E+02 -.385E+01 0.112E+01 0.489E+00 -.284E-03 -.795E-04 0.207E-04
0.594E+02 -.759E+02 -.153E+03 -.601E+02 0.777E+02 0.155E+03 0.663E+00 -.181E+01 -.243E+01 0.225E-04 -.852E-04 -.636E-04
-.458E+02 -.142E+03 0.458E+02 0.465E+02 0.146E+03 -.465E+02 -.795E+00 -.340E+01 0.697E+00 -.115E-03 -.115E-03 0.463E-04
0.177E+01 0.446E+02 -.250E+02 -.139E+01 -.471E+02 0.267E+02 -.374E+00 0.260E+01 -.173E+01 0.360E-04 -.453E-04 -.791E-05
0.381E+02 0.216E+02 0.318E+02 -.403E+02 -.220E+02 -.340E+02 0.228E+01 0.317E+00 0.216E+01 0.532E-04 -.320E-04 0.144E-04
-.264E+02 0.226E+02 0.421E+02 0.275E+02 -.239E+02 -.450E+02 -.105E+01 0.122E+01 0.281E+01 0.490E-05 -.137E-03 0.409E-05
-.418E+02 0.111E+02 -.278E+02 0.442E+02 -.113E+02 0.303E+02 -.218E+01 0.258E+00 -.234E+01 -.146E-05 -.639E-04 -.739E-05
0.401E+02 -.636E+01 -.324E+02 -.428E+02 0.638E+01 0.339E+02 0.275E+01 0.137E-01 -.149E+01 -.262E-04 -.319E-04 0.186E-04
-.209E+02 -.249E+02 -.407E+02 0.231E+02 0.262E+02 0.425E+02 -.221E+01 -.127E+01 -.183E+01 0.111E-04 0.498E-04 0.214E-05
0.168E+02 -.339E+02 0.839E+00 -.193E+02 0.354E+02 -.306E-01 0.255E+01 -.156E+01 -.830E+00 0.468E-05 0.140E-03 0.178E-04
-.118E+02 -.179E+02 0.404E+02 0.123E+02 0.184E+02 -.435E+02 -.575E+00 -.481E+00 0.302E+01 0.147E-04 0.120E-03 -.372E-04
-.319E+02 -.247E+02 -.146E+02 0.343E+02 0.258E+02 0.163E+02 -.238E+01 -.105E+01 -.167E+01 -.506E-04 0.626E-04 -.277E-04
0.499E+02 -.927E+02 0.116E+02 -.534E+02 0.100E+03 -.123E+02 0.359E+01 -.738E+01 0.668E+00 0.822E-04 -.252E-04 0.581E-04
-----------------------------------------------------------------------------------------------
0.470E+01 -.324E+02 -.152E+02 -.639E-13 0.128E-12 0.355E-14 -.470E+01 0.324E+02 0.152E+02 0.693E-03 -.233E-02 0.372E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68048 2.62406 4.91583 -0.139713 -0.077616 0.024491
5.61131 5.04973 4.28525 -0.074216 0.078623 0.013973
2.81670 3.49391 6.70978 0.122903 -0.234292 -0.125825
2.29271 5.78848 5.51981 -0.104273 0.116982 0.066340
3.26514 2.30206 5.66848 -0.118750 0.085635 0.208086
5.99942 3.48234 4.48041 -0.063302 -0.069161 0.035318
2.38120 5.04126 6.99615 -0.004280 0.013542 0.076318
5.84143 6.64888 4.01447 -0.080118 0.192074 0.008779
3.44069 1.06445 6.48481 0.001446 0.066742 -0.078107
2.19303 2.14240 4.64674 0.055293 -0.028288 -0.037788
6.48382 2.92697 3.19990 0.078551 -0.064819 -0.156986
7.00886 3.36488 5.55533 0.160355 -0.015330 0.122671
1.06506 5.04791 7.70161 -0.000136 0.032555 -0.053205
3.42760 5.65501 7.86346 0.002997 0.040600 -0.026499
4.61709 7.40660 4.41030 0.034982 -0.060760 -0.021005
6.11903 6.87744 2.56927 0.016267 0.008618 -0.062936
6.99349 7.14959 4.81708 0.066466 -0.006412 0.032091
1.86380 6.65923 5.47188 0.045528 -0.078695 -0.025718
-----------------------------------------------------------------------------------
total drift: -0.001982 -0.003223 -0.005611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3369640682 eV
energy without entropy= -90.3615212220 energy(sigma->0) = -90.34514979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.988 0.004 4.224
2 1.230 2.990 0.004 4.225
3 1.233 2.981 0.005 4.219
4 1.245 2.945 0.010 4.200
5 0.668 0.952 0.309 1.929
6 0.670 0.968 0.322 1.960
7 0.673 0.962 0.304 1.939
8 0.686 0.982 0.208 1.875
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.218
User time (sec): 158.366
System time (sec): 0.852
Elapsed time (sec): 159.369
Maximum memory used (kb): 888768.
Average memory used (kb): N/A
Minor page faults: 138112
Major page faults: 0
Voluntary context switches: 2808