iterations/neb0_image04_iter49_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 2024.09.29 22:45:32
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 0.469 0.228 0.482- 5 1.64 6 1.64
2 0.522 0.477 0.400- 6 1.65 8 1.67
3 0.332 0.371 0.663- 7 1.63 5 1.64
4 0.336 0.612 0.577- 18 0.98 7 1.65
5 0.332 0.235 0.572- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.589 0.331 0.439- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.277 0.520 0.701- 14 1.48 13 1.49 3 1.63 4 1.65
8 0.521 0.643 0.405- 17 1.49 15 1.49 16 1.50 2 1.67
9 0.331 0.119 0.665- 5 1.49
10 0.213 0.233 0.481- 5 1.49
11 0.655 0.266 0.323- 6 1.48
12 0.687 0.344 0.549- 6 1.49
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.828- 7 1.48
15 0.395 0.724 0.400- 8 1.49
16 0.576 0.687 0.272- 8 1.50
17 0.596 0.691 0.525- 8 1.49
18 0.311 0.701 0.545- 4 0.98
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)
0.468740520 0.227713020 0.481893410
0.521921090 0.476540440 0.399569710
0.332379190 0.370983330 0.663264480
0.336059620 0.612051490 0.577330950
0.331796390 0.235192230 0.571525290
0.588735450 0.331147440 0.438645080
0.277197120 0.519909320 0.701331300
0.520986430 0.643256210 0.405219810
0.331446270 0.119473870 0.664721860
0.213299430 0.233064730 0.480853990
0.654705800 0.266442480 0.323128450
0.687166620 0.343782240 0.549461040
0.128676420 0.526511640 0.703259440
0.339392330 0.564071820 0.827867030
0.395454240 0.724095540 0.400078520
0.575558940 0.686586760 0.272359290
0.596037470 0.690567900 0.525189400
0.310532800 0.701127510 0.545358940
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)
0.46874052 0.22771302 0.48189341
0.52192109 0.47654044 0.39956971
0.33237919 0.37098333 0.66326448
0.33605962 0.61205149 0.57733095
0.33179639 0.23519223 0.57152529
0.58873545 0.33114744 0.43864508
0.27719712 0.51990932 0.70133130
0.52098643 0.64325621 0.40521981
0.33144627 0.11947387 0.66472186
0.21329943 0.23306473 0.48085399
0.65470580 0.26644248 0.32312845
0.68716662 0.34378224 0.54946104
0.12867642 0.52651164 0.70325944
0.33939233 0.56407182 0.82786703
0.39545424 0.72409554 0.40007852
0.57555894 0.68658676 0.27235929
0.59603747 0.69056790 0.52518940
0.31053280 0.70112751 0.54535894
position of ions in cartesian coordinates (Angst):
4.68740520 2.27713020 4.81893410
5.21921090 4.76540440 3.99569710
3.32379190 3.70983330 6.63264480
3.36059620 6.12051490 5.77330950
3.31796390 2.35192230 5.71525290
5.88735450 3.31147440 4.38645080
2.77197120 5.19909320 7.01331300
5.20986430 6.43256210 4.05219810
3.31446270 1.19473870 6.64721860
2.13299430 2.33064730 4.80853990
6.54705800 2.66442480 3.23128450
6.87166620 3.43782240 5.49461040
1.28676420 5.26511640 7.03259440
3.39392330 5.64071820 8.27867030
3.95454240 7.24095540 4.00078520
5.75558940 6.86586760 2.72359290
5.96037470 6.90567900 5.25189400
3.10532800 7.01127510 5.45358940
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710072E+03 (-0.1431335E+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 = 1063.77253318
-Hartree energ DENC = -2856.58092137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29034447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01055258
eigenvalues EBANDS = -269.18905691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.00716479 eV
energy without entropy = 371.01771737 energy(sigma->0) = 371.01068231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3662857E+03 (-0.3536058E+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 = 1063.77253318
-Hartree energ DENC = -2856.58092137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29034447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00252873
eigenvalues EBANDS = -635.48779223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.72151078 eV
energy without entropy = 4.71898205 energy(sigma->0) = 4.72066787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9980642E+02 (-0.9946445E+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 = 1063.77253318
-Hartree energ DENC = -2856.58092137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29034447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02966989
eigenvalues EBANDS = -735.32135649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.08491233 eV
energy without entropy = -95.11458222 energy(sigma->0) = -95.09480229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4520002E+01 (-0.4505212E+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 = 1063.77253318
-Hartree energ DENC = -2856.58092137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29034447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03029667
eigenvalues EBANDS = -739.84198572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60491478 eV
energy without entropy = -99.63521144 energy(sigma->0) = -99.61501367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8922285E-01 (-0.8917633E-01)
number of electron 50.0000029 magnetization
augmentation part 2.6754710 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22204E+01
rms(prec ) = 0.27298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -2856.58092137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29034447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03014058
eigenvalues EBANDS = -739.93105249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.69413763 eV
energy without entropy = -99.72427821 energy(sigma->0) = -99.70418449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8501182E+01 (-0.3005261E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1182859 magnetization
Broyden mixing:
rms(total) = 0.11578E+01 rms(broyden)= 0.11574E+01
rms(prec ) = 0.12941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -2959.24915211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92211030
PAW double counting = 3100.71073480 -3039.11894037
entropy T*S EENTRO = 0.02577564
eigenvalues EBANDS = -633.89116793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19295529 eV
energy without entropy = -91.21873093 energy(sigma->0) = -91.20154717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8506159E+00 (-0.1751894E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0297186 magnetization
Broyden mixing:
rms(total) = 0.48240E+00 rms(broyden)= 0.48234E+00
rms(prec ) = 0.59188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
1.1281 1.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -2986.10988630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00586910
PAW double counting = 4717.55518293 -4656.08979459
entropy T*S EENTRO = 0.02964368
eigenvalues EBANDS = -608.14103863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34233943 eV
energy without entropy = -90.37198311 energy(sigma->0) = -90.35222065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4038064E+00 (-0.5820528E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0525550 magnetization
Broyden mixing:
rms(total) = 0.16484E+00 rms(broyden)= 0.16483E+00
rms(prec ) = 0.22985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.1732 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3001.69409040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24903343
PAW double counting = 5439.09139786 -5377.62970303
entropy T*S EENTRO = 0.02945383
eigenvalues EBANDS = -593.39230914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93853306 eV
energy without entropy = -89.96798689 energy(sigma->0) = -89.94835100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9355891E-01 (-0.1316752E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0552045 magnetization
Broyden mixing:
rms(total) = 0.44909E-01 rms(broyden)= 0.44888E-01
rms(prec ) = 0.92895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.3339 1.1109 1.1109 1.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3017.92076393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24314385
PAW double counting = 5718.19114505 -5656.78236345
entropy T*S EENTRO = 0.02600626
eigenvalues EBANDS = -578.00982631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84497415 eV
energy without entropy = -89.87098041 energy(sigma->0) = -89.85364290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1007103E-01 (-0.4721078E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0447188 magnetization
Broyden mixing:
rms(total) = 0.33582E-01 rms(broyden)= 0.33568E-01
rms(prec ) = 0.61498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.2687 2.2687 0.9257 1.1355 1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3026.45606232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59377308
PAW double counting = 5750.75587156 -5689.35973440
entropy T*S EENTRO = 0.02278843
eigenvalues EBANDS = -569.79922384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83490312 eV
energy without entropy = -89.85769155 energy(sigma->0) = -89.84249927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2864124E-02 (-0.9969140E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0501170 magnetization
Broyden mixing:
rms(total) = 0.12275E-01 rms(broyden)= 0.12269E-01
rms(prec ) = 0.34248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
2.6295 2.2147 0.9442 1.2537 1.1441 1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3028.52876777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56024641
PAW double counting = 5689.75748277 -5628.32097359
entropy T*S EENTRO = 0.02233884
eigenvalues EBANDS = -567.73577828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83776725 eV
energy without entropy = -89.86010608 energy(sigma->0) = -89.84521352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2028217E-02 (-0.3520896E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0501675 magnetization
Broyden mixing:
rms(total) = 0.11855E-01 rms(broyden)= 0.11852E-01
rms(prec ) = 0.23803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
2.9593 2.5634 0.9126 1.2617 1.2617 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3031.68623171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65997471
PAW double counting = 5696.02423210 -5634.58145364
entropy T*S EENTRO = 0.02165623
eigenvalues EBANDS = -564.68565753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.83979546 eV
energy without entropy = -89.86145169 energy(sigma->0) = -89.84701421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.4683441E-02 (-0.3085827E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0475779 magnetization
Broyden mixing:
rms(total) = 0.72103E-02 rms(broyden)= 0.72061E-02
rms(prec ) = 0.13481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
4.0913 2.5328 2.2418 0.9229 1.1042 1.1042 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3033.52845535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67641035
PAW double counting = 5688.91914185 -5627.47230242
entropy T*S EENTRO = 0.02041884
eigenvalues EBANDS = -562.86737655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84447890 eV
energy without entropy = -89.86489774 energy(sigma->0) = -89.85128518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3026785E-02 (-0.1114592E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0476386 magnetization
Broyden mixing:
rms(total) = 0.60114E-02 rms(broyden)= 0.60101E-02
rms(prec ) = 0.92020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.4885 2.5640 2.2574 1.1315 1.1315 0.9833 0.8930 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.48717360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69510344
PAW double counting = 5694.95635841 -5633.50630947
entropy T*S EENTRO = 0.02033032
eigenvalues EBANDS = -561.93349916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84750569 eV
energy without entropy = -89.86783601 energy(sigma->0) = -89.85428246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1940524E-02 (-0.4690838E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0480873 magnetization
Broyden mixing:
rms(total) = 0.25519E-02 rms(broyden)= 0.25499E-02
rms(prec ) = 0.49769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
5.2893 2.6990 2.1872 1.3754 0.9064 1.0061 1.1454 1.1454 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.60329885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69102943
PAW double counting = 5691.82144240 -5630.37209468
entropy T*S EENTRO = 0.02054896
eigenvalues EBANDS = -561.81475785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84944621 eV
energy without entropy = -89.86999517 energy(sigma->0) = -89.85629587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1933132E-02 (-0.3168459E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0488185 magnetization
Broyden mixing:
rms(total) = 0.27622E-02 rms(broyden)= 0.27610E-02
rms(prec ) = 0.40229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
6.1555 2.9641 2.4391 1.9172 1.0419 1.0419 1.1330 1.1330 1.0519 0.9277
0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.56861866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67972266
PAW double counting = 5690.78087285 -5629.33067796
entropy T*S EENTRO = 0.02063738
eigenvalues EBANDS = -561.84099998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85137934 eV
energy without entropy = -89.87201672 energy(sigma->0) = -89.85825847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.7610263E-03 (-0.4809740E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0487834 magnetization
Broyden mixing:
rms(total) = 0.20368E-02 rms(broyden)= 0.20368E-02
rms(prec ) = 0.27530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
6.7958 3.2965 2.5456 2.2781 1.1174 1.1174 1.3450 1.1278 1.1278 0.9198
0.9804 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.62868639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67985844
PAW double counting = 5691.92757699 -5630.47812756
entropy T*S EENTRO = 0.02059893
eigenvalues EBANDS = -561.78104516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85214037 eV
energy without entropy = -89.87273930 energy(sigma->0) = -89.85900668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4982386E-03 (-0.1681712E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0483813 magnetization
Broyden mixing:
rms(total) = 0.12337E-02 rms(broyden)= 0.12319E-02
rms(prec ) = 0.16092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
6.9442 3.6572 2.5522 2.1629 1.1477 1.1477 1.2662 1.1050 1.1050 0.9238
0.9238 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.63743142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67946495
PAW double counting = 5693.38631013 -5631.93735914
entropy T*S EENTRO = 0.02049883
eigenvalues EBANDS = -561.77180634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85263861 eV
energy without entropy = -89.87313744 energy(sigma->0) = -89.85947155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3915556E-04 (-0.1335353E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0484018 magnetization
Broyden mixing:
rms(total) = 0.63908E-03 rms(broyden)= 0.63900E-03
rms(prec ) = 0.87166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.2965 3.7428 2.6092 2.2835 1.7189 1.2669 1.2669 1.0954 1.0954 1.1063
1.1063 1.0534 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.62922662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67903276
PAW double counting = 5693.20702175 -5631.75808388
entropy T*S EENTRO = 0.02054889
eigenvalues EBANDS = -561.77965505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85267777 eV
energy without entropy = -89.87322666 energy(sigma->0) = -89.85952740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1227636E-03 (-0.4885185E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0484689 magnetization
Broyden mixing:
rms(total) = 0.93787E-03 rms(broyden)= 0.93693E-03
rms(prec ) = 0.12024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.6303 4.3580 2.5778 2.5778 1.9438 1.1193 1.1193 1.1218 1.1218 0.9202
0.9202 1.1408 0.8916 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.61834840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67884863
PAW double counting = 5693.15189854 -5631.70288223
entropy T*S EENTRO = 0.02059073
eigenvalues EBANDS = -561.79059218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85280053 eV
energy without entropy = -89.87339126 energy(sigma->0) = -89.85966411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1819256E-04 (-0.5607912E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0484528 magnetization
Broyden mixing:
rms(total) = 0.42622E-03 rms(broyden)= 0.42617E-03
rms(prec ) = 0.54672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.7515 4.4625 2.6074 2.6074 1.9236 1.0109 1.0109 1.0872 1.0872 1.2916
1.1361 1.1361 0.9301 0.9301 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.61496310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67877777
PAW double counting = 5693.32421089 -5631.87524552
entropy T*S EENTRO = 0.02055678
eigenvalues EBANDS = -561.79383992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85281872 eV
energy without entropy = -89.87337551 energy(sigma->0) = -89.85967098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1728546E-04 (-0.1058075E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0484160 magnetization
Broyden mixing:
rms(total) = 0.25022E-03 rms(broyden)= 0.24957E-03
rms(prec ) = 0.30855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
7.8164 4.6705 2.8588 2.4659 2.0502 1.0569 1.0569 1.4336 1.0594 1.0594
1.1439 1.1439 1.0577 0.9184 0.9184 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.61374831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67876149
PAW double counting = 5693.19090130 -5631.74196580
entropy T*S EENTRO = 0.02054063
eigenvalues EBANDS = -561.79500968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85283601 eV
energy without entropy = -89.87337663 energy(sigma->0) = -89.85968288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.9812155E-05 (-0.2972202E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0484160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.77253318
-Hartree energ DENC = -3034.61460482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67886678
PAW double counting = 5693.15312254 -5631.70416079
entropy T*S EENTRO = 0.02053219
eigenvalues EBANDS = -561.79428609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85284582 eV
energy without entropy = -89.87337801 energy(sigma->0) = -89.85968988
--------------------------------------------------------------------------------------------------------
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 -79.5777 2 -79.4851 3 -79.7507 4 -79.8344 5 -93.0913
6 -92.9998 7 -93.1646 8 -92.6290 9 -39.6136 10 -39.6478
11 -39.5543 12 -39.5689 13 -39.8512 14 -39.7777 15 -39.5144
16 -39.1206 17 -39.5260 18 -44.0033
E-fermi : -5.6230 XC(G=0): -2.6131 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3798 2.00000
2 -23.9668 2.00000
3 -23.6008 2.00000
4 -23.2167 2.00000
5 -14.2154 2.00000
6 -13.3700 2.00000
7 -12.7896 2.00000
8 -11.4725 2.00000
9 -10.4988 2.00000
10 -10.1098 2.00000
11 -9.4287 2.00000
12 -9.3646 2.00000
13 -8.8555 2.00000
14 -8.8081 2.00000
15 -8.3134 2.00000
16 -8.1762 2.00000
17 -7.9077 2.00000
18 -7.2661 2.00000
19 -7.1890 2.00000
20 -6.9522 2.00000
21 -6.8473 2.00000
22 -6.2136 2.00024
23 -6.2013 2.00034
24 -5.9630 2.03709
25 -5.7779 1.96660
26 -0.0133 0.00000
27 0.2041 0.00000
28 0.3516 0.00000
29 0.6629 0.00000
30 0.8785 0.00000
31 1.1740 0.00000
32 1.3314 0.00000
33 1.4930 0.00000
34 1.6088 0.00000
35 1.7202 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3801 2.00000
2 -23.9675 2.00000
3 -23.6012 2.00000
4 -23.2172 2.00000
5 -14.2156 2.00000
6 -13.3704 2.00000
7 -12.7899 2.00000
8 -11.4732 2.00000
9 -10.4974 2.00000
10 -10.1108 2.00000
11 -9.4306 2.00000
12 -9.3649 2.00000
13 -8.8546 2.00000
14 -8.8084 2.00000
15 -8.3137 2.00000
16 -8.1770 2.00000
17 -7.9088 2.00000
18 -7.2666 2.00000
19 -7.1904 2.00000
20 -6.9545 2.00000
21 -6.8483 2.00000
22 -6.2121 2.00025
23 -6.2008 2.00034
24 -5.9650 2.03624
25 -5.7807 1.97419
26 0.1507 0.00000
27 0.2137 0.00000
28 0.4044 0.00000
29 0.6309 0.00000
30 0.7519 0.00000
31 0.9743 0.00000
32 1.2203 0.00000
33 1.4354 0.00000
34 1.6297 0.00000
35 1.7257 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3802 2.00000
2 -23.9673 2.00000
3 -23.6012 2.00000
4 -23.2173 2.00000
5 -14.2148 2.00000
6 -13.3705 2.00000
7 -12.7918 2.00000
8 -11.4728 2.00000
9 -10.4945 2.00000
10 -10.1104 2.00000
11 -9.4288 2.00000
12 -9.3732 2.00000
13 -8.8540 2.00000
14 -8.8084 2.00000
15 -8.3142 2.00000
16 -8.1791 2.00000
17 -7.9081 2.00000
18 -7.2681 2.00000
19 -7.1844 2.00000
20 -6.9512 2.00000
21 -6.8446 2.00000
22 -6.2129 2.00025
23 -6.2004 2.00035
24 -5.9720 2.03327
25 -5.7734 1.95346
26 -0.0269 0.00000
27 0.2730 0.00000
28 0.3026 0.00000
29 0.6725 0.00000
30 0.9683 0.00000
31 1.0150 0.00000
32 1.1856 0.00000
33 1.5403 0.00000
34 1.5874 0.00000
35 1.6694 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3803 2.00000
2 -23.9673 2.00000
3 -23.6012 2.00000
4 -23.2173 2.00000
5 -14.2157 2.00000
6 -13.3702 2.00000
7 -12.7900 2.00000
8 -11.4733 2.00000
9 -10.4985 2.00000
10 -10.1103 2.00000
11 -9.4294 2.00000
12 -9.3647 2.00000
13 -8.8556 2.00000
14 -8.8095 2.00000
15 -8.3133 2.00000
16 -8.1772 2.00000
17 -7.9091 2.00000
18 -7.2661 2.00000
19 -7.1901 2.00000
20 -6.9530 2.00000
21 -6.8471 2.00000
22 -6.2142 2.00024
23 -6.2038 2.00032
24 -5.9620 2.03755
25 -5.7791 1.96974
26 0.0840 0.00000
27 0.1948 0.00000
28 0.3952 0.00000
29 0.6070 0.00000
30 0.8191 0.00000
31 1.1853 0.00000
32 1.2758 0.00000
33 1.4248 0.00000
34 1.5206 0.00000
35 1.7457 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3801 2.00000
2 -23.9675 2.00000
3 -23.6011 2.00000
4 -23.2172 2.00000
5 -14.2148 2.00000
6 -13.3705 2.00000
7 -12.7918 2.00000
8 -11.4729 2.00000
9 -10.4929 2.00000
10 -10.1110 2.00000
11 -9.4303 2.00000
12 -9.3730 2.00000
13 -8.8525 2.00000
14 -8.8081 2.00000
15 -8.3139 2.00000
16 -8.1794 2.00000
17 -7.9087 2.00000
18 -7.2676 2.00000
19 -7.1846 2.00000
20 -6.9529 2.00000
21 -6.8449 2.00000
22 -6.2099 2.00027
23 -6.2002 2.00035
24 -5.9735 2.03264
25 -5.7757 1.96020
26 0.0772 0.00000
27 0.3071 0.00000
28 0.3930 0.00000
29 0.5844 0.00000
30 0.8034 0.00000
31 1.1510 0.00000
32 1.1652 0.00000
33 1.3369 0.00000
34 1.4642 0.00000
35 1.6550 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3800 2.00000
2 -23.9674 2.00000
3 -23.6013 2.00000
4 -23.2172 2.00000
5 -14.2148 2.00000
6 -13.3704 2.00000
7 -12.7919 2.00000
8 -11.4729 2.00000
9 -10.4939 2.00000
10 -10.1105 2.00000
11 -9.4292 2.00000
12 -9.3728 2.00000
13 -8.8537 2.00000
14 -8.8092 2.00000
15 -8.3136 2.00000
16 -8.1796 2.00000
17 -7.9086 2.00000
18 -7.2674 2.00000
19 -7.1846 2.00000
20 -6.9514 2.00000
21 -6.8436 2.00000
22 -6.2129 2.00025
23 -6.2022 2.00033
24 -5.9704 2.03392
25 -5.7739 1.95493
26 0.0134 0.00000
27 0.2163 0.00000
28 0.4361 0.00000
29 0.6939 0.00000
30 0.8947 0.00000
31 1.0289 0.00000
32 1.2945 0.00000
33 1.3952 0.00000
34 1.5084 0.00000
35 1.5402 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3802 2.00000
2 -23.9673 2.00000
3 -23.6011 2.00000
4 -23.2173 2.00000
5 -14.2157 2.00000
6 -13.3703 2.00000
7 -12.7900 2.00000
8 -11.4734 2.00000
9 -10.4969 2.00000
10 -10.1109 2.00000
11 -9.4310 2.00000
12 -9.3645 2.00000
13 -8.8541 2.00000
14 -8.8093 2.00000
15 -8.3131 2.00000
16 -8.1777 2.00000
17 -7.9095 2.00000
18 -7.2659 2.00000
19 -7.1904 2.00000
20 -6.9544 2.00000
21 -6.8473 2.00000
22 -6.2120 2.00025
23 -6.2025 2.00033
24 -5.9635 2.03688
25 -5.7813 1.97562
26 0.1638 0.00000
27 0.2388 0.00000
28 0.4870 0.00000
29 0.6370 0.00000
30 0.8161 0.00000
31 0.9671 0.00000
32 1.1983 0.00000
33 1.3594 0.00000
34 1.5808 0.00000
35 1.6754 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3798 2.00000
2 -23.9670 2.00000
3 -23.6008 2.00000
4 -23.2169 2.00000
5 -14.2146 2.00000
6 -13.3702 2.00000
7 -12.7915 2.00000
8 -11.4727 2.00000
9 -10.4922 2.00000
10 -10.1108 2.00000
11 -9.4304 2.00000
12 -9.3724 2.00000
13 -8.8518 2.00000
14 -8.8087 2.00000
15 -8.3129 2.00000
16 -8.1796 2.00000
17 -7.9088 2.00000
18 -7.2665 2.00000
19 -7.1842 2.00000
20 -6.9521 2.00000
21 -6.8435 2.00000
22 -6.2091 2.00027
23 -6.2016 2.00034
24 -5.9716 2.03343
25 -5.7754 1.95954
26 0.0970 0.00000
27 0.2714 0.00000
28 0.4616 0.00000
29 0.6089 0.00000
30 0.9117 0.00000
31 1.1492 0.00000
32 1.2576 0.00000
33 1.3326 0.00000
34 1.3997 0.00000
35 1.6553 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
13.659 -16.735 -0.052 -0.023 0.009 0.065 0.029 -0.011
-16.735 20.532 0.066 0.029 -0.012 -0.083 -0.037 0.015
-0.052 0.066 -10.237 0.013 -0.039 12.642 -0.017 0.052
-0.023 0.029 0.013 -10.230 0.060 -0.017 12.633 -0.080
0.009 -0.012 -0.039 0.060 -10.314 0.052 -0.080 12.745
0.065 -0.083 12.642 -0.017 0.052 -15.532 0.023 -0.070
0.029 -0.037 -0.017 12.633 -0.080 0.023 -15.520 0.108
-0.011 0.015 0.052 -0.080 12.745 -0.070 0.108 -15.671
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.183 0.078 -0.031 0.074 0.032 -0.013
0.572 0.142 0.169 0.074 -0.030 0.034 0.015 -0.006
0.183 0.169 2.289 -0.026 0.077 0.295 -0.017 0.054
0.078 0.074 -0.026 2.294 -0.120 -0.017 0.289 -0.082
-0.031 -0.030 0.077 -0.120 2.441 0.053 -0.083 0.400
0.074 0.034 0.295 -0.017 0.053 0.043 -0.005 0.015
0.032 0.015 -0.017 0.289 -0.083 -0.005 0.042 -0.023
-0.013 -0.006 0.054 -0.082 0.400 0.015 -0.023 0.073
------------------------ 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 -57.96263 1256.33998 -134.60694 -78.77950 -83.38443 -687.46260
Hartree 714.71469 1634.38763 685.50558 -46.65778 -47.02449 -489.09834
E(xc) -204.51889 -203.46582 -204.55079 -0.05399 -0.23639 -0.52718
Local -1245.93604 -3431.18913 -1146.60072 119.21688 122.98225 1163.64453
n-local 15.68603 15.60430 16.35991 -1.78060 0.84819 1.03147
augment 7.93209 5.91158 8.12704 0.60999 0.34874 0.38844
Kinetic 761.03882 710.48773 767.00472 9.07891 5.90755 10.16838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5128747 -4.3906671 -1.2281284 1.6339206 -0.5585770 -1.8552954
in kB -2.4238935 -7.0346273 -1.9676795 2.6178305 -0.8949394 -2.9725122
external PRESSURE = -3.8087334 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 0.205E+03 0.676E+02 0.492E+02 -.226E+03 -.770E+02 -.379E+01 0.211E+02 0.948E+01 -.178E-03 -.159E-02 -.694E-03
-.532E+02 -.383E+02 0.145E+03 0.409E+02 0.351E+02 -.154E+03 0.124E+02 0.343E+01 0.896E+01 -.791E-03 -.199E-03 -.647E-03
0.449E+02 0.667E+02 -.163E+03 -.332E+02 -.699E+02 0.174E+03 -.119E+02 0.315E+01 -.998E+01 -.567E-03 0.591E-05 0.959E-04
0.521E+02 -.138E+03 -.654E+01 -.314E+02 0.120E+03 -.515E+01 -.209E+02 0.182E+02 0.119E+02 -.116E-02 0.518E-03 0.885E-03
0.120E+03 0.144E+03 -.146E+02 -.122E+03 -.146E+03 0.146E+02 0.195E+01 0.229E+01 0.740E-01 0.114E-02 -.701E-03 -.117E-02
-.175E+03 0.559E+02 0.412E+02 0.179E+03 -.576E+02 -.411E+02 -.374E+01 0.198E+01 -.205E+00 -.171E-02 -.277E-03 -.143E-04
0.113E+03 -.617E+02 -.156E+03 -.114E+03 0.636E+02 0.157E+03 0.158E+01 -.170E+01 -.216E+01 -.920E-03 -.141E-03 0.138E-02
-.549E+02 -.141E+03 0.589E+02 0.574E+02 0.147E+03 -.607E+02 -.230E+01 -.613E+01 0.139E+01 0.339E-04 -.751E-03 -.315E-03
0.981E+01 0.418E+02 -.301E+02 -.982E+01 -.444E+02 0.321E+02 -.115E-01 0.246E+01 -.202E+01 0.200E-05 -.967E-04 -.747E-04
0.459E+02 0.167E+02 0.261E+02 -.484E+02 -.167E+02 -.280E+02 0.249E+01 0.553E-01 0.192E+01 0.444E-04 -.530E-04 -.352E-04
-.332E+02 0.232E+02 0.382E+02 0.347E+02 -.245E+02 -.409E+02 -.144E+01 0.146E+01 0.250E+01 -.755E-04 -.927E-04 -.121E-04
-.465E+02 0.431E+01 -.276E+02 0.486E+02 -.393E+01 0.300E+02 -.210E+01 -.230E+00 -.234E+01 0.964E-05 -.357E-04 0.348E-04
0.506E+02 -.786E+01 -.147E+02 -.539E+02 0.795E+01 0.148E+02 0.317E+01 -.150E+00 -.185E-01 -.141E-04 0.176E-04 0.885E-04
-.735E+01 -.183E+02 -.492E+02 0.872E+01 0.192E+02 0.521E+02 -.141E+01 -.994E+00 -.276E+01 -.101E-03 0.536E-04 0.691E-04
0.202E+02 -.378E+02 0.254E+02 -.227E+02 0.394E+02 -.260E+02 0.240E+01 -.168E+01 0.255E+00 0.968E-06 0.166E-03 -.119E-03
-.189E+02 -.233E+02 0.389E+02 0.203E+02 0.241E+02 -.414E+02 -.988E+00 -.898E+00 0.270E+01 -.198E-04 0.258E-04 -.512E-04
-.345E+02 -.288E+02 -.232E+02 0.362E+02 0.297E+02 0.256E+02 -.150E+01 -.985E+00 -.253E+01 0.129E-04 0.522E-04 -.519E-05
0.372E+02 -.960E+02 0.240E+02 -.392E+02 0.103E+03 -.264E+02 0.190E+01 -.726E+01 0.282E+01 -.359E-03 0.117E-02 -.340E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.341E+02 -.200E+02 -.355E-13 0.426E-13 -.639E-13 -.243E+02 0.341E+02 0.200E+02 -.466E-02 -.193E-02 -.924E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68741 2.27713 4.81893 -0.076190 -0.052137 0.070148
5.21921 4.76540 3.99570 0.041609 0.228221 0.003591
3.32379 3.70983 6.63264 -0.193009 -0.052837 0.324283
3.36060 6.12051 5.77331 -0.247421 0.318363 0.170082
3.31796 2.35192 5.71525 -0.084259 -0.142589 0.077695
5.88735 3.31147 4.38645 -0.145675 0.253138 -0.126071
2.77197 5.19909 7.01331 0.152832 0.129230 -0.370558
5.20986 6.43256 4.05220 0.207644 -0.033653 -0.399121
3.31446 1.19474 6.64722 -0.023332 -0.066778 -0.027197
2.13299 2.33065 4.80854 0.026399 0.034897 0.035885
6.54706 2.66442 3.23128 0.036858 0.116653 -0.224985
6.87167 3.43782 5.49461 -0.027508 0.154485 0.106167
1.28676 5.26512 7.03259 -0.077241 -0.065107 0.093100
3.39392 5.64072 8.27867 -0.033321 -0.078702 0.229558
3.95454 7.24096 4.00079 -0.056038 -0.087050 -0.368302
5.75559 6.86587 2.72359 0.448684 -0.113413 0.155921
5.96037 6.90568 5.25189 0.177560 0.003968 -0.195221
3.10533 7.01128 5.45359 -0.127593 -0.546690 0.445023
-----------------------------------------------------------------------------------
total drift: -0.011002 0.002749 -0.010356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8528458189 eV
energy without entropy= -89.8733780121 energy(sigma->0) = -89.85968988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.971 0.006 4.216
2 1.232 2.966 0.004 4.202
3 1.233 2.986 0.005 4.223
4 1.243 2.962 0.009 4.214
5 0.672 0.961 0.310 1.944
6 0.671 0.957 0.306 1.934
7 0.674 0.965 0.304 1.943
8 0.679 0.951 0.204 1.833
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
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): 159.277
User time (sec): 158.389
System time (sec): 0.888
Elapsed time (sec): 159.427
Maximum memory used (kb): 887736.
Average memory used (kb): N/A
Minor page faults: 171666
Major page faults: 0
Voluntary context switches: 4663