./iterations/neb0_image04_iter297_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 10:21:46
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 0.470 0.261 0.491- 5 1.64 6 1.64
2 0.565 0.505 0.444- 6 1.64 8 1.64
3 0.281 0.355 0.665- 5 1.64 7 1.64
4 0.196 0.575 0.547- 18 0.97 7 1.66
5 0.327 0.233 0.566- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.604 0.346 0.451- 12 1.48 11 1.49 2 1.64 1 1.64
7 0.232 0.508 0.695- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.590 0.663 0.407- 15 1.49 17 1.49 16 1.50 2 1.64
9 0.343 0.112 0.653- 5 1.49
10 0.226 0.209 0.458- 5 1.50
11 0.652 0.298 0.319- 6 1.49
12 0.706 0.325 0.557- 6 1.48
13 0.111 0.500 0.782- 7 1.50
14 0.342 0.580 0.765- 7 1.49
15 0.476 0.744 0.458- 8 1.49
16 0.602 0.682 0.259- 8 1.50
17 0.715 0.709 0.473- 8 1.49
18 0.172 0.669 0.541- 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)
0.469935870 0.260507740 0.490923310
0.565043140 0.504886110 0.443526730
0.281298900 0.354575600 0.665087130
0.196082020 0.574840650 0.547173570
0.327289110 0.232754580 0.566050750
0.603928350 0.346198700 0.451327190
0.232039270 0.508127280 0.694633110
0.589905100 0.663203690 0.407475040
0.343262160 0.112258440 0.652709340
0.225761530 0.208607080 0.457623000
0.651757920 0.297516970 0.319251500
0.705959400 0.324578800 0.557027320
0.110696900 0.500275450 0.781619310
0.341864730 0.580308100 0.764931730
0.475654810 0.743528250 0.458313440
0.601653520 0.682279670 0.259483680
0.715486780 0.709371860 0.472968910
0.172466410 0.668698740 0.540933300
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)
0.46993587 0.26050774 0.49092331
0.56504314 0.50488611 0.44352673
0.28129890 0.35457560 0.66508713
0.19608202 0.57484065 0.54717357
0.32728911 0.23275458 0.56605075
0.60392835 0.34619870 0.45132719
0.23203927 0.50812728 0.69463311
0.58990510 0.66320369 0.40747504
0.34326216 0.11225844 0.65270934
0.22576153 0.20860708 0.45762300
0.65175792 0.29751697 0.31925150
0.70595940 0.32457880 0.55702732
0.11069690 0.50027545 0.78161931
0.34186473 0.58030810 0.76493173
0.47565481 0.74352825 0.45831344
0.60165352 0.68227967 0.25948368
0.71548678 0.70937186 0.47296891
0.17246641 0.66869874 0.54093330
position of ions in cartesian coordinates (Angst):
4.69935870 2.60507740 4.90923310
5.65043140 5.04886110 4.43526730
2.81298900 3.54575600 6.65087130
1.96082020 5.74840650 5.47173570
3.27289110 2.32754580 5.66050750
6.03928350 3.46198700 4.51327190
2.32039270 5.08127280 6.94633110
5.89905100 6.63203690 4.07475040
3.43262160 1.12258440 6.52709340
2.25761530 2.08607080 4.57623000
6.51757920 2.97516970 3.19251500
7.05959400 3.24578800 5.57027320
1.10696900 5.00275450 7.81619310
3.41864730 5.80308100 7.64931730
4.75654810 7.43528250 4.58313440
6.01653520 6.82279670 2.59483680
7.15486780 7.09371860 4.72968910
1.72466410 6.68698740 5.40933300
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4068 (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) : 0.3654055E+03 (-0.1430569E+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 = 847.47719184
-Hartree energ DENC = -2641.73270160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74870923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00073726
eigenvalues EBANDS = -272.81323139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.40552333 eV
energy without entropy = 365.40478607 energy(sigma->0) = 365.40527758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647779E+03 (-0.3529243E+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 = 847.47719184
-Hartree energ DENC = -2641.73270160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74870923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00464948
eigenvalues EBANDS = -637.59508284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.62758410 eV
energy without entropy = 0.62293462 energy(sigma->0) = 0.62603427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9660998E+02 (-0.9630466E+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 = 847.47719184
-Hartree energ DENC = -2641.73270160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74870923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02462518
eigenvalues EBANDS = -734.22503831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98239567 eV
energy without entropy = -96.00702085 energy(sigma->0) = -95.99060406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4342812E+01 (-0.4335017E+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 = 847.47719184
-Hartree energ DENC = -2641.73270160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74870923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02921479
eigenvalues EBANDS = -738.57243950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32520725 eV
energy without entropy = -100.35442204 energy(sigma->0) = -100.33494551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8498646E-01 (-0.8496099E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6872651 magnetization
Broyden mixing:
rms(total) = 0.22324E+01 rms(broyden)= 0.22312E+01
rms(prec ) = 0.27462E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2641.73270160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74870923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895283
eigenvalues EBANDS = -738.65716400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41019370 eV
energy without entropy = -100.43914654 energy(sigma->0) = -100.41984465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8727937E+01 (-0.3145158E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1229631 magnetization
Broyden mixing:
rms(total) = 0.11734E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2745.98445433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54051635
PAW double counting = 3112.34303403 -3050.77834331
entropy T*S EENTRO = 0.02608236
eigenvalues EBANDS = -630.94143486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68225674 eV
energy without entropy = -91.70833909 energy(sigma->0) = -91.69095086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8453064E+00 (-0.1802104E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0375648 magnetization
Broyden mixing:
rms(total) = 0.48537E+00 rms(broyden)= 0.48527E+00
rms(prec ) = 0.59608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
1.1177 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2772.34920920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63762825
PAW double counting = 4739.53423789 -4678.09082149
entropy T*S EENTRO = 0.02659985
eigenvalues EBANDS = -605.70772868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83695033 eV
energy without entropy = -90.86355018 energy(sigma->0) = -90.84581695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4061019E+00 (-0.5306289E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0559757 magnetization
Broyden mixing:
rms(total) = 0.18120E+00 rms(broyden)= 0.18117E+00
rms(prec ) = 0.24733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.1213 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2787.91023296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90293344
PAW double counting = 5447.96308873 -5386.52885455
entropy T*S EENTRO = 0.02524449
eigenvalues EBANDS = -590.99537065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43084847 eV
energy without entropy = -90.45609296 energy(sigma->0) = -90.43926330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9003243E-01 (-0.1633582E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0659644 magnetization
Broyden mixing:
rms(total) = 0.57800E-01 rms(broyden)= 0.57718E-01
rms(prec ) = 0.10831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2564 1.1282 1.1282 0.8145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2802.34201762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84397673
PAW double counting = 5763.63330099 -5702.24736556
entropy T*S EENTRO = 0.02649606
eigenvalues EBANDS = -577.36754968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34081604 eV
energy without entropy = -90.36731210 energy(sigma->0) = -90.34964806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1406270E-01 (-0.3449088E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0579876 magnetization
Broyden mixing:
rms(total) = 0.34743E-01 rms(broyden)= 0.34732E-01
rms(prec ) = 0.70473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.1682 1.8095 1.0561 1.0561 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2808.65290053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14833330
PAW double counting = 5807.59059057 -5746.22588520
entropy T*S EENTRO = 0.02530584
eigenvalues EBANDS = -571.32454036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32675334 eV
energy without entropy = -90.35205918 energy(sigma->0) = -90.33518862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1956335E-02 (-0.1475851E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0519005 magnetization
Broyden mixing:
rms(total) = 0.24253E-01 rms(broyden)= 0.24225E-01
rms(prec ) = 0.48703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.3386 2.3386 1.0563 1.0563 0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2813.58124225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29074167
PAW double counting = 5779.80424268 -5718.42367611
entropy T*S EENTRO = 0.02484258
eigenvalues EBANDS = -566.55596128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32870968 eV
energy without entropy = -90.35355226 energy(sigma->0) = -90.33699054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2541388E-02 (-0.3023216E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0543689 magnetization
Broyden mixing:
rms(total) = 0.14297E-01 rms(broyden)= 0.14254E-01
rms(prec ) = 0.31306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.4771 2.4771 1.1890 1.1890 0.9793 0.7404 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2815.86528470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33253464
PAW double counting = 5748.08160288 -5686.68087774
entropy T*S EENTRO = 0.02549913
eigenvalues EBANDS = -564.33706831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33125107 eV
energy without entropy = -90.35675020 energy(sigma->0) = -90.33975078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3176530E-02 (-0.3097488E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0569534 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11871E-01
rms(prec ) = 0.21934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.8026 2.4337 1.1230 1.1230 1.2045 0.9729 0.7354 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2817.25251685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34836625
PAW double counting = 5733.67042416 -5672.25557361
entropy T*S EENTRO = 0.02496653
eigenvalues EBANDS = -562.98243711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33442760 eV
energy without entropy = -90.35939412 energy(sigma->0) = -90.34274977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2592375E-02 (-0.1911912E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0550116 magnetization
Broyden mixing:
rms(total) = 0.56837E-02 rms(broyden)= 0.56779E-02
rms(prec ) = 0.12745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
3.9174 2.5067 2.0043 1.1118 1.1118 0.9324 0.9324 0.7108 0.7108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2818.77097241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38599106
PAW double counting = 5737.43601694 -5676.02272292
entropy T*S EENTRO = 0.02514377
eigenvalues EBANDS = -561.50281945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33701997 eV
energy without entropy = -90.36216374 energy(sigma->0) = -90.34540123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2975677E-02 (-0.7589851E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0543735 magnetization
Broyden mixing:
rms(total) = 0.47368E-02 rms(broyden)= 0.47347E-02
rms(prec ) = 0.83090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
4.5232 2.4406 2.3690 1.1292 1.1292 0.9786 0.9786 0.9711 0.7262 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.73920846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39155237
PAW double counting = 5735.70602953 -5674.28935070
entropy T*S EENTRO = 0.02503799
eigenvalues EBANDS = -560.54639940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33999565 eV
energy without entropy = -90.36503364 energy(sigma->0) = -90.34834165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2274922E-02 (-0.4015932E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0545431 magnetization
Broyden mixing:
rms(total) = 0.23860E-02 rms(broyden)= 0.23825E-02
rms(prec ) = 0.43936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
5.8391 2.7813 2.2351 1.8232 1.0617 1.0617 0.9821 0.9821 0.9193 0.7212
0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2820.04167327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39070262
PAW double counting = 5737.69001225 -5676.27431297
entropy T*S EENTRO = 0.02509448
eigenvalues EBANDS = -560.24443672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34227057 eV
energy without entropy = -90.36736506 energy(sigma->0) = -90.35063540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1272488E-02 (-0.2509587E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0551496 magnetization
Broyden mixing:
rms(total) = 0.26280E-02 rms(broyden)= 0.26265E-02
rms(prec ) = 0.37143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
5.9323 2.8955 2.3851 1.7792 1.1445 1.1445 0.9882 0.9882 1.0166 0.9246
0.7167 0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.94458848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37759051
PAW double counting = 5733.84285321 -5672.42598999
entropy T*S EENTRO = 0.02504130
eigenvalues EBANDS = -560.33079264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34354306 eV
energy without entropy = -90.36858436 energy(sigma->0) = -90.35189016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.5466413E-03 (-0.5508926E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0551298 magnetization
Broyden mixing:
rms(total) = 0.13947E-02 rms(broyden)= 0.13939E-02
rms(prec ) = 0.21318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
6.7186 3.1740 2.4905 2.0465 1.7063 1.0484 1.0484 1.0922 1.0922 0.9264
0.9264 0.7205 0.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2820.00715881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37931237
PAW double counting = 5735.57307374 -5674.15640252
entropy T*S EENTRO = 0.02507960
eigenvalues EBANDS = -560.27033711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34408970 eV
energy without entropy = -90.36916930 energy(sigma->0) = -90.35244957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4156995E-03 (-0.1325730E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0547584 magnetization
Broyden mixing:
rms(total) = 0.14980E-02 rms(broyden)= 0.14960E-02
rms(prec ) = 0.19071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
6.8722 3.5238 2.5594 2.0981 1.4494 1.0742 1.0742 1.1252 1.1252 0.9459
0.9459 0.9153 0.7202 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2820.00513124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37940373
PAW double counting = 5736.49193013 -5675.07551941
entropy T*S EENTRO = 0.02506041
eigenvalues EBANDS = -560.27259204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34450540 eV
energy without entropy = -90.36956581 energy(sigma->0) = -90.35285887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4802606E-04 (-0.1297698E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0548541 magnetization
Broyden mixing:
rms(total) = 0.77597E-03 rms(broyden)= 0.77591E-03
rms(prec ) = 0.10071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.3272 3.9460 2.5409 2.3027 1.4730 1.4730 1.4052 1.0963 1.0963 1.0160
1.0160 0.7208 0.7208 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.99529089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37871537
PAW double counting = 5736.18188661 -5674.76528021
entropy T*S EENTRO = 0.02506220
eigenvalues EBANDS = -560.28198955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34455343 eV
energy without entropy = -90.36961563 energy(sigma->0) = -90.35290749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.7099012E-04 (-0.4841370E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0550100 magnetization
Broyden mixing:
rms(total) = 0.86272E-03 rms(broyden)= 0.86147E-03
rms(prec ) = 0.11050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
7.5030 4.2757 2.5690 2.5690 1.6982 1.2307 1.2307 1.1323 1.1323 1.1328
0.9452 0.9452 0.7205 0.7205 0.9283 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.98195691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37799985
PAW double counting = 5735.66876454 -5674.25203864
entropy T*S EENTRO = 0.02505118
eigenvalues EBANDS = -560.29478747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34462442 eV
energy without entropy = -90.36967560 energy(sigma->0) = -90.35297481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1971655E-04 (-0.8183136E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0548815 magnetization
Broyden mixing:
rms(total) = 0.24475E-03 rms(broyden)= 0.24452E-03
rms(prec ) = 0.32323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
7.6591 4.5042 2.6014 2.5040 1.8115 1.2183 1.2183 1.3685 1.0571 1.0571
1.0452 1.0452 0.7214 0.7214 0.9146 0.9146 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.99035490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37868920
PAW double counting = 5735.91390698 -5674.49741384
entropy T*S EENTRO = 0.02505449
eigenvalues EBANDS = -560.28686908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34464413 eV
energy without entropy = -90.36969862 energy(sigma->0) = -90.35299563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.7569550E-05 (-0.7583875E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0548815 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.47719184
-Hartree energ DENC = -2819.99174812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37878294
PAW double counting = 5735.85112404 -5674.43463816
entropy T*S EENTRO = 0.02505753
eigenvalues EBANDS = -560.28557296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34465170 eV
energy without entropy = -90.36970923 energy(sigma->0) = -90.35300421
--------------------------------------------------------------------------------------------------------
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 -79.6299 2 -79.6663 3 -79.6200 4 -79.5577 5 -93.0654
6 -93.0924 7 -92.9504 8 -92.7277 9 -39.5330 10 -39.5056
11 -39.6384 12 -39.6191 13 -39.3900 14 -39.5099 15 -39.7133
16 -39.6441 17 -39.6555 18 -43.9604
E-fermi : -5.6791 XC(G=0): -2.6812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1597 2.00000
2 -23.9539 2.00000
3 -23.6050 2.00000
4 -23.2935 2.00000
5 -14.1388 2.00000
6 -13.4648 2.00000
7 -12.4946 2.00000
8 -11.5168 2.00000
9 -10.4561 2.00000
10 -9.8142 2.00000
11 -9.4906 2.00000
12 -9.2351 2.00000
13 -8.8119 2.00000
14 -8.5790 2.00000
15 -8.4553 2.00000
16 -8.0529 2.00000
17 -7.8397 2.00000
18 -7.4506 2.00000
19 -7.1800 2.00000
20 -6.9951 2.00000
21 -6.7749 2.00000
22 -6.4608 2.00000
23 -6.1992 2.00146
24 -5.8804 2.05161
25 -5.8271 1.94606
26 -0.1115 0.00000
27 0.0988 0.00000
28 0.4615 0.00000
29 0.6548 0.00000
30 0.9625 0.00000
31 1.2149 0.00000
32 1.3989 0.00000
33 1.4963 0.00000
34 1.5896 0.00000
35 1.6686 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1601 2.00000
2 -23.9545 2.00000
3 -23.6054 2.00000
4 -23.2941 2.00000
5 -14.1390 2.00000
6 -13.4654 2.00000
7 -12.4946 2.00000
8 -11.5178 2.00000
9 -10.4548 2.00000
10 -9.8150 2.00000
11 -9.4899 2.00000
12 -9.2389 2.00000
13 -8.8122 2.00000
14 -8.5801 2.00000
15 -8.4522 2.00000
16 -8.0546 2.00000
17 -7.8406 2.00000
18 -7.4494 2.00000
19 -7.1807 2.00000
20 -6.9948 2.00000
21 -6.7789 2.00000
22 -6.4636 2.00000
23 -6.1989 2.00147
24 -5.8808 2.05197
25 -5.8301 1.95530
26 0.0740 0.00000
27 0.1719 0.00000
28 0.4188 0.00000
29 0.5793 0.00000
30 0.9554 0.00000
31 1.0403 0.00000
32 1.3676 0.00000
33 1.4884 0.00000
34 1.5383 0.00000
35 1.5877 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1601 2.00000
2 -23.9544 2.00000
3 -23.6054 2.00000
4 -23.2942 2.00000
5 -14.1386 2.00000
6 -13.4652 2.00000
7 -12.4961 2.00000
8 -11.5173 2.00000
9 -10.4520 2.00000
10 -9.8161 2.00000
11 -9.4970 2.00000
12 -9.2349 2.00000
13 -8.8101 2.00000
14 -8.5797 2.00000
15 -8.4518 2.00000
16 -8.0563 2.00000
17 -7.8416 2.00000
18 -7.4508 2.00000
19 -7.1817 2.00000
20 -6.9930 2.00000
21 -6.7761 2.00000
22 -6.4629 2.00000
23 -6.2015 2.00139
24 -5.8811 2.05224
25 -5.8243 1.93721
26 -0.0460 0.00000
27 0.2036 0.00000
28 0.5305 0.00000
29 0.6492 0.00000
30 0.7907 0.00000
31 0.9826 0.00000
32 1.2229 0.00000
33 1.4951 0.00000
34 1.6066 0.00000
35 1.8072 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1602 2.00000
2 -23.9544 2.00000
3 -23.6055 2.00000
4 -23.2939 2.00000
5 -14.1390 2.00000
6 -13.4650 2.00000
7 -12.4950 2.00000
8 -11.5173 2.00000
9 -10.4562 2.00000
10 -9.8149 2.00000
11 -9.4909 2.00000
12 -9.2357 2.00000
13 -8.8122 2.00000
14 -8.5797 2.00000
15 -8.4557 2.00000
16 -8.0536 2.00000
17 -7.8404 2.00000
18 -7.4513 2.00000
19 -7.1803 2.00000
20 -6.9956 2.00000
21 -6.7756 2.00000
22 -6.4615 2.00000
23 -6.2003 2.00142
24 -5.8806 2.05178
25 -5.8282 1.94962
26 -0.0719 0.00000
27 0.1280 0.00000
28 0.6012 0.00000
29 0.6635 0.00000
30 0.7165 0.00000
31 1.1812 0.00000
32 1.3660 0.00000
33 1.4515 0.00000
34 1.6344 0.00000
35 1.7223 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1601 2.00000
2 -23.9545 2.00000
3 -23.6053 2.00000
4 -23.2941 2.00000
5 -14.1385 2.00000
6 -13.4655 2.00000
7 -12.4956 2.00000
8 -11.5178 2.00000
9 -10.4504 2.00000
10 -9.8164 2.00000
11 -9.4959 2.00000
12 -9.2383 2.00000
13 -8.8099 2.00000
14 -8.5802 2.00000
15 -8.4481 2.00000
16 -8.0578 2.00000
17 -7.8417 2.00000
18 -7.4490 2.00000
19 -7.1820 2.00000
20 -6.9919 2.00000
21 -6.7794 2.00000
22 -6.4648 2.00000
23 -6.2005 2.00142
24 -5.8806 2.05176
25 -5.8268 1.94505
26 0.1536 0.00000
27 0.2400 0.00000
28 0.4982 0.00000
29 0.6021 0.00000
30 0.8318 0.00000
31 0.9652 0.00000
32 1.2469 0.00000
33 1.3200 0.00000
34 1.4845 0.00000
35 1.6271 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1601 2.00000
2 -23.9544 2.00000
3 -23.6054 2.00000
4 -23.2940 2.00000
5 -14.1386 2.00000
6 -13.4651 2.00000
7 -12.4961 2.00000
8 -11.5174 2.00000
9 -10.4518 2.00000
10 -9.8164 2.00000
11 -9.4969 2.00000
12 -9.2349 2.00000
13 -8.8098 2.00000
14 -8.5799 2.00000
15 -8.4517 2.00000
16 -8.0565 2.00000
17 -7.8416 2.00000
18 -7.4506 2.00000
19 -7.1813 2.00000
20 -6.9929 2.00000
21 -6.7763 2.00000
22 -6.4627 2.00000
23 -6.2019 2.00137
24 -5.8806 2.05181
25 -5.8249 1.93930
26 -0.0332 0.00000
27 0.2688 0.00000
28 0.5283 0.00000
29 0.6667 0.00000
30 0.8471 0.00000
31 0.9476 0.00000
32 1.2901 0.00000
33 1.3798 0.00000
34 1.5244 0.00000
35 1.6170 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.9544 2.00000
3 -23.6056 2.00000
4 -23.2940 2.00000
5 -14.1390 2.00000
6 -13.4653 2.00000
7 -12.4946 2.00000
8 -11.5178 2.00000
9 -10.4547 2.00000
10 -9.8153 2.00000
11 -9.4898 2.00000
12 -9.2390 2.00000
13 -8.8119 2.00000
14 -8.5803 2.00000
15 -8.4522 2.00000
16 -8.0548 2.00000
17 -7.8405 2.00000
18 -7.4493 2.00000
19 -7.1803 2.00000
20 -6.9946 2.00000
21 -6.7788 2.00000
22 -6.4633 2.00000
23 -6.1995 2.00145
24 -5.8796 2.05076
25 -5.8309 1.95772
26 0.0685 0.00000
27 0.1988 0.00000
28 0.5506 0.00000
29 0.6775 0.00000
30 0.8776 0.00000
31 0.9806 0.00000
32 1.2479 0.00000
33 1.3399 0.00000
34 1.5636 0.00000
35 1.6481 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1597 2.00000
2 -23.9540 2.00000
3 -23.6050 2.00000
4 -23.2937 2.00000
5 -14.1384 2.00000
6 -13.4652 2.00000
7 -12.4953 2.00000
8 -11.5174 2.00000
9 -10.4500 2.00000
10 -9.8164 2.00000
11 -9.4956 2.00000
12 -9.2381 2.00000
13 -8.8093 2.00000
14 -8.5801 2.00000
15 -8.4477 2.00000
16 -8.0576 2.00000
17 -7.8414 2.00000
18 -7.4482 2.00000
19 -7.1809 2.00000
20 -6.9912 2.00000
21 -6.7789 2.00000
22 -6.4642 2.00000
23 -6.2005 2.00142
24 -5.8790 2.05017
25 -5.8271 1.94624
26 0.1363 0.00000
27 0.2890 0.00000
28 0.5619 0.00000
29 0.6047 0.00000
30 0.9243 0.00000
31 1.0614 0.00000
32 1.0833 0.00000
33 1.3102 0.00000
34 1.4414 0.00000
35 1.6840 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
13.673 -16.753 -0.028 -0.018 0.004 0.035 0.022 -0.005
-16.753 20.556 0.036 0.023 -0.005 -0.045 -0.028 0.007
-0.028 0.036 -10.236 0.018 -0.052 12.642 -0.024 0.069
-0.018 0.023 0.018 -10.229 0.056 -0.024 12.632 -0.075
0.004 -0.005 -0.052 0.056 -10.338 0.069 -0.075 12.778
0.035 -0.045 12.642 -0.024 0.069 -15.532 0.032 -0.092
0.022 -0.028 -0.024 12.632 -0.075 0.032 -15.519 0.101
-0.005 0.007 0.069 -0.075 12.778 -0.092 0.101 -15.714
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.098 0.061 -0.016 0.039 0.025 -0.007
0.582 0.140 0.091 0.057 -0.013 0.017 0.011 -0.003
0.098 0.091 2.278 -0.039 0.110 0.284 -0.024 0.072
0.061 0.057 -0.039 2.280 -0.109 -0.024 0.277 -0.077
-0.016 -0.013 0.110 -0.109 2.486 0.072 -0.077 0.423
0.039 0.017 0.284 -0.024 0.072 0.040 -0.007 0.020
0.025 0.011 -0.024 0.277 -0.077 -0.007 0.039 -0.021
-0.007 -0.003 0.072 -0.077 0.423 0.020 -0.021 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 409.70026 925.30701 -487.53210 -79.01856 -121.55848 -456.85617
Hartree 1142.13576 1321.08136 356.76731 -45.54696 -83.78249 -330.47998
E(xc) -204.35293 -203.26089 -204.46592 -0.11465 -0.09521 -0.24125
Local -2143.39731 -2784.33854 -464.78156 116.77483 201.17196 778.18460
n-local 15.63361 15.39370 16.45534 -0.45650 -0.04720 0.16093
augment 8.20843 5.84606 8.15789 0.49668 0.18835 0.27971
Kinetic 761.39275 709.42098 764.05914 7.99467 4.15715 8.80292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1463738 -3.0172617 -3.8068360 0.1295249 0.0340912 -0.1492552
in kB -5.0410487 -4.8341882 -6.0992263 0.2075219 0.0546202 -0.2391333
external PRESSURE = -5.3248211 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
-----------------------------------------------------------------------------------------------
-.444E+02 0.154E+03 0.610E+02 0.460E+02 -.166E+03 -.683E+02 -.157E+01 0.115E+02 0.724E+01 0.206E-04 -.516E-03 0.152E-03
-.450E+02 -.717E+02 0.366E+02 0.320E+02 0.716E+02 -.308E+02 0.130E+02 0.209E-01 -.580E+01 -.167E-03 0.252E-03 0.235E-03
0.572E+02 0.745E+02 -.150E+03 -.567E+02 -.810E+02 0.164E+03 -.448E+00 0.653E+01 -.143E+02 -.358E-03 0.390E-03 0.461E-03
0.101E+03 -.913E+02 0.105E+03 -.978E+02 0.649E+02 -.131E+03 -.282E+01 0.265E+02 0.262E+02 0.215E-03 -.554E-03 0.435E-03
0.799E+02 0.152E+03 0.562E+01 -.817E+02 -.155E+03 -.593E+01 0.163E+01 0.303E+01 0.212E+00 -.391E-03 -.163E-03 0.433E-03
-.151E+03 0.700E+02 0.440E+02 0.155E+03 -.714E+02 -.444E+02 -.377E+01 0.137E+01 0.484E+00 0.215E-03 0.105E-02 -.141E-03
0.459E+02 -.788E+02 -.151E+03 -.466E+02 0.808E+02 0.154E+03 0.529E+00 -.217E+01 -.277E+01 -.343E-03 0.541E-03 -.350E-03
-.435E+02 -.140E+03 0.495E+02 0.444E+02 0.143E+03 -.501E+02 -.802E+00 -.342E+01 0.548E+00 -.242E-03 -.666E-03 0.244E-03
0.205E+01 0.441E+02 -.267E+02 -.171E+01 -.466E+02 0.285E+02 -.340E+00 0.252E+01 -.183E+01 0.134E-04 -.120E-03 0.129E-03
0.358E+02 0.230E+02 0.326E+02 -.378E+02 -.234E+02 -.345E+02 0.205E+01 0.493E+00 0.223E+01 -.438E-04 0.639E-05 -.275E-04
-.255E+02 0.206E+02 0.428E+02 0.265E+02 -.217E+02 -.457E+02 -.102E+01 0.106E+01 0.283E+01 0.731E-04 -.114E-03 -.108E-03
-.408E+02 0.137E+02 -.268E+02 0.430E+02 -.141E+02 0.291E+02 -.218E+01 0.476E+00 -.227E+01 0.109E-03 -.920E-05 0.861E-04
0.366E+02 -.450E+01 -.368E+02 -.391E+02 0.435E+01 0.385E+02 0.253E+01 0.188E+00 -.181E+01 -.637E-05 -.250E-05 -.200E-05
-.221E+02 -.282E+02 -.372E+02 0.245E+02 0.298E+02 0.386E+02 -.232E+01 -.150E+01 -.150E+01 -.422E-04 0.689E-04 0.158E-05
0.158E+02 -.338E+02 -.333E+01 -.182E+02 0.355E+02 0.443E+01 0.241E+01 -.170E+01 -.107E+01 -.748E-04 0.106E-03 0.681E-04
-.783E+01 -.170E+02 0.412E+02 0.806E+01 0.174E+02 -.442E+02 -.240E+00 -.402E+00 0.304E+01 0.182E-04 0.107E-03 -.770E-04
-.329E+02 -.240E+02 -.107E+02 0.356E+02 0.250E+02 0.121E+02 -.261E+01 -.959E+00 -.137E+01 -.129E-04 0.162E-04 0.323E-05
0.332E+02 -.982E+02 0.134E+02 -.352E+02 0.106E+03 -.142E+02 0.205E+01 -.799E+01 0.801E+00 0.217E-03 -.658E-03 0.136E-03
-----------------------------------------------------------------------------------------------
-.609E+01 -.356E+02 -.109E+02 0.853E-13 0.284E-13 0.160E-13 0.610E+01 0.356E+02 0.109E+02 -.799E-03 -.265E-03 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69936 2.60508 4.90923 0.116473 0.056912 -0.019795
5.65043 5.04886 4.43527 0.019605 -0.056380 -0.015985
2.81299 3.54576 6.65087 0.013400 0.016748 -0.100690
1.96082 5.74841 5.47174 0.035490 -0.009263 0.081627
3.27289 2.32755 5.66051 -0.148842 -0.193608 -0.105674
6.03928 3.46199 4.51327 -0.217693 -0.045808 0.054834
2.32039 5.08127 6.94633 -0.158083 -0.105583 -0.013592
5.89905 6.63204 4.07475 0.085698 0.029461 -0.102211
3.43262 1.12258 6.52709 -0.002816 0.046660 -0.062172
2.25762 2.08607 4.57623 0.098336 0.101052 0.236675
6.51758 2.97517 3.19252 -0.006001 0.026646 -0.038151
7.05959 3.24579 5.57027 0.081669 0.036726 0.049470
1.10697 5.00275 7.81619 0.067239 0.041260 -0.051648
3.41865 5.80308 7.64932 0.013552 0.055117 -0.051479
4.75655 7.43528 4.58313 -0.074350 0.004902 0.034248
6.01654 6.82280 2.59484 -0.007981 -0.033320 0.059238
7.15487 7.09372 4.72969 0.059108 0.052228 0.014114
1.72466 6.68699 5.40933 0.025198 -0.023753 0.031192
-----------------------------------------------------------------------------------
total drift: 0.005911 -0.003300 -0.005140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3446517028 eV
energy without entropy= -90.3697092303 energy(sigma->0) = -90.35300421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.231 2.983 0.004 4.218
3 1.233 2.983 0.004 4.220
4 1.243 2.948 0.010 4.201
5 0.668 0.951 0.312 1.931
6 0.669 0.958 0.312 1.939
7 0.672 0.956 0.300 1.929
8 0.686 0.980 0.206 1.872
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.185
User time (sec): 158.346
System time (sec): 0.840
Elapsed time (sec): 159.329
Maximum memory used (kb): 880312.
Average memory used (kb): N/A
Minor page faults: 142065
Major page faults: 0
Voluntary context switches: 2961