./iterations/neb0_image06_iter293_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 10:10:43
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 0.465 0.270 0.488- 6 1.64 5 1.64
2 0.591 0.497 0.549- 6 1.65 8 1.66
3 0.236 0.352 0.629- 7 1.64 5 1.67
4 0.333 0.574 0.526- 7 1.65 8 1.75
5 0.320 0.229 0.554- 9 1.48 10 1.48 1 1.64 3 1.67
6 0.608 0.349 0.477- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.268 0.510 0.663- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.496 0.610 0.473- 16 1.47 17 1.52 2 1.66 4 1.75
9 0.344 0.133 0.664- 5 1.48
10 0.240 0.172 0.444- 5 1.48
11 0.635 0.375 0.333- 6 1.49
12 0.717 0.275 0.546- 6 1.49
13 0.143 0.574 0.717- 7 1.50
14 0.378 0.532 0.759- 7 1.48
15 0.414 0.770 0.471-
16 0.473 0.594 0.329- 8 1.47
17 0.600 0.721 0.469- 8 1.52
18 0.349 0.734 0.440-
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)
0.464807400 0.269841660 0.488326700
0.591434720 0.496906540 0.548785850
0.236259170 0.352376580 0.629229630
0.333416250 0.573568190 0.526207570
0.320328790 0.229173020 0.554374290
0.607874160 0.349117410 0.477157490
0.267550650 0.509970990 0.662956210
0.496053750 0.610333220 0.472971220
0.344081000 0.133206170 0.664306790
0.239806080 0.171933840 0.443636890
0.634509110 0.375404380 0.333095480
0.716844300 0.275023160 0.545696190
0.143463450 0.574416040 0.716749320
0.377504320 0.531687770 0.758910700
0.414368870 0.770492940 0.470842070
0.472952050 0.594236260 0.328733080
0.600160720 0.721239190 0.469054550
0.348671370 0.733590900 0.440024400
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)
0.46480740 0.26984166 0.48832670
0.59143472 0.49690654 0.54878585
0.23625917 0.35237658 0.62922963
0.33341625 0.57356819 0.52620757
0.32032879 0.22917302 0.55437429
0.60787416 0.34911741 0.47715749
0.26755065 0.50997099 0.66295621
0.49605375 0.61033322 0.47297122
0.34408100 0.13320617 0.66430679
0.23980608 0.17193384 0.44363689
0.63450911 0.37540438 0.33309548
0.71684430 0.27502316 0.54569619
0.14346345 0.57441604 0.71674932
0.37750432 0.53168777 0.75891070
0.41436887 0.77049294 0.47084207
0.47295205 0.59423626 0.32873308
0.60016072 0.72123919 0.46905455
0.34867137 0.73359090 0.44002440
position of ions in cartesian coordinates (Angst):
4.64807400 2.69841660 4.88326700
5.91434720 4.96906540 5.48785850
2.36259170 3.52376580 6.29229630
3.33416250 5.73568190 5.26207570
3.20328790 2.29173020 5.54374290
6.07874160 3.49117410 4.77157490
2.67550650 5.09970990 6.62956210
4.96053750 6.10333220 4.72971220
3.44081000 1.33206170 6.64306790
2.39806080 1.71933840 4.43636890
6.34509110 3.75404380 3.33095480
7.16844300 2.75023160 5.45696190
1.43463450 5.74416040 7.16749320
3.77504320 5.31687770 7.58910700
4.14368870 7.70492940 4.70842070
4.72952050 5.94236260 3.28733080
6.00160720 7.21239190 4.69054550
3.48671370 7.33590900 4.40024400
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1349
Maximum index for augmentation-charges 4067 (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) : 0.3755337E+03 (-0.1433112E+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 = 1201.41398911
-Hartree energ DENC = -2992.70106549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.85303633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00023714
eigenvalues EBANDS = -266.75729553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.53371955 eV
energy without entropy = 375.53348241 energy(sigma->0) = 375.53364050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3700343E+03 (-0.3575472E+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 = 1201.41398911
-Hartree energ DENC = -2992.70106549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.85303633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144958
eigenvalues EBANDS = -636.79276505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.49946247 eV
energy without entropy = 5.49801289 energy(sigma->0) = 5.49897928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9969386E+02 (-0.9928355E+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 = 1201.41398911
-Hartree energ DENC = -2992.70106549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.85303633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02740290
eigenvalues EBANDS = -736.51257969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.19439885 eV
energy without entropy = -94.22180175 energy(sigma->0) = -94.20353315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4798143E+01 (-0.4778460E+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 = 1201.41398911
-Hartree energ DENC = -2992.70106549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.85303633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02394472
eigenvalues EBANDS = -741.30726467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.99254201 eV
energy without entropy = -99.01648673 energy(sigma->0) = -99.00052359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9777800E-01 (-0.9772241E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6631758 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.27273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -2992.70106549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.85303633
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02394859
eigenvalues EBANDS = -741.40504654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09032001 eV
energy without entropy = -99.11426860 energy(sigma->0) = -99.09830288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8399572E+01 (-0.2976552E+01)
number of electron 49.9999998 magnetization
augmentation part 2.0883109 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
1.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3093.91219725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.43537828
PAW double counting = 3112.27757639 -3050.59381259
entropy T*S EENTRO = 0.01517410
eigenvalues EBANDS = -636.96200749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69074825 eV
energy without entropy = -90.70592235 energy(sigma->0) = -90.69580629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8323834E+00 (-0.1690447E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0072785 magnetization
Broyden mixing:
rms(total) = 0.48204E+00 rms(broyden)= 0.48197E+00
rms(prec ) = 0.59008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1137 1.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3120.00362733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41929816
PAW double counting = 4734.54150576 -4672.93461420
entropy T*S EENTRO = 0.01633460
eigenvalues EBANDS = -611.94640212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85836483 eV
energy without entropy = -89.87469943 energy(sigma->0) = -89.86380969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3952964E+00 (-0.5889089E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0311316 magnetization
Broyden mixing:
rms(total) = 0.15907E+00 rms(broyden)= 0.15906E+00
rms(prec ) = 0.22364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1837 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3136.76962607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67191607
PAW double counting = 5498.77966147 -5437.16156039
entropy T*S EENTRO = 0.01814273
eigenvalues EBANDS = -596.05074252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46306840 eV
energy without entropy = -89.48121113 energy(sigma->0) = -89.46911598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9041165E-01 (-0.1275787E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0311933 magnetization
Broyden mixing:
rms(total) = 0.44033E-01 rms(broyden)= 0.44012E-01
rms(prec ) = 0.90479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.3589 1.0820 1.0820 1.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3153.43532569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64919095
PAW double counting = 5785.32185338 -5723.75542105
entropy T*S EENTRO = 0.01769583
eigenvalues EBANDS = -580.21979048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37265675 eV
energy without entropy = -89.39035259 energy(sigma->0) = -89.37855537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1076406E-01 (-0.3908136E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0218559 magnetization
Broyden mixing:
rms(total) = 0.30206E-01 rms(broyden)= 0.30195E-01
rms(prec ) = 0.57084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
2.4975 2.4975 0.9505 1.1432 1.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3162.43797038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99416124
PAW double counting = 5801.15690230 -5739.60059117
entropy T*S EENTRO = 0.01750169
eigenvalues EBANDS = -571.54103666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36189269 eV
energy without entropy = -89.37939438 energy(sigma->0) = -89.36772659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3411070E-02 (-0.1039406E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0278572 magnetization
Broyden mixing:
rms(total) = 0.15805E-01 rms(broyden)= 0.15797E-01
rms(prec ) = 0.32586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
2.6843 2.1733 1.0294 1.1625 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3165.35737346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97287291
PAW double counting = 5720.57686655 -5658.97919458
entropy T*S EENTRO = 0.01803512
eigenvalues EBANDS = -568.64565060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36530376 eV
energy without entropy = -89.38333888 energy(sigma->0) = -89.37131547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1792104E-02 (-0.2872352E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0251841 magnetization
Broyden mixing:
rms(total) = 0.92342E-02 rms(broyden)= 0.92315E-02
rms(prec ) = 0.22123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
3.1218 2.4640 1.8260 1.1108 1.1108 0.9480 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3167.83236855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06648774
PAW double counting = 5742.47454084 -5680.88102802
entropy T*S EENTRO = 0.01774348
eigenvalues EBANDS = -566.26161166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36709587 eV
energy without entropy = -89.38483935 energy(sigma->0) = -89.37301036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4584315E-02 (-0.2713799E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0266917 magnetization
Broyden mixing:
rms(total) = 0.87123E-02 rms(broyden)= 0.87085E-02
rms(prec ) = 0.14458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
3.3327 2.3288 2.3288 0.9375 1.1301 1.1301 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3169.55910004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06229358
PAW double counting = 5726.12456250 -5664.51704645
entropy T*S EENTRO = 0.01769276
eigenvalues EBANDS = -564.54922283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37168018 eV
energy without entropy = -89.38937294 energy(sigma->0) = -89.37757777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2563911E-02 (-0.9117655E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0258648 magnetization
Broyden mixing:
rms(total) = 0.35141E-02 rms(broyden)= 0.35110E-02
rms(prec ) = 0.79398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
4.6324 2.5954 2.2230 0.8964 1.0232 1.1421 1.1421 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.34301408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08007214
PAW double counting = 5732.64479685 -5671.04036172
entropy T*S EENTRO = 0.01793027
eigenvalues EBANDS = -563.78280786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37424409 eV
energy without entropy = -89.39217436 energy(sigma->0) = -89.38022085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2862047E-02 (-0.5268202E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0252959 magnetization
Broyden mixing:
rms(total) = 0.36613E-02 rms(broyden)= 0.36597E-02
rms(prec ) = 0.58942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
5.7133 2.7323 2.2731 1.7069 1.1084 1.1084 0.9137 0.9137 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.82550059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08039133
PAW double counting = 5734.30302313 -5672.69944769
entropy T*S EENTRO = 0.01791749
eigenvalues EBANDS = -563.30263012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37710614 eV
energy without entropy = -89.39502363 energy(sigma->0) = -89.38307864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1968162E-02 (-0.2283354E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0252325 magnetization
Broyden mixing:
rms(total) = 0.18656E-02 rms(broyden)= 0.18650E-02
rms(prec ) = 0.30516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9644
6.5688 3.1400 2.5344 1.9325 1.0507 1.0507 1.1447 1.1447 1.1794 0.9029
0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.93150863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07694824
PAW double counting = 5737.16711824 -5675.56413536
entropy T*S EENTRO = 0.01785633
eigenvalues EBANDS = -563.19449343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37907430 eV
energy without entropy = -89.39693063 energy(sigma->0) = -89.38502641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1132794E-02 (-0.2442300E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0259283 magnetization
Broyden mixing:
rms(total) = 0.20178E-02 rms(broyden)= 0.20166E-02
rms(prec ) = 0.26265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.0795 3.6352 2.5160 2.2971 1.6306 1.0618 1.0618 1.1187 1.1187 0.9867
0.9867 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.85893379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06982960
PAW double counting = 5736.16253248 -5674.55841626
entropy T*S EENTRO = 0.01783152
eigenvalues EBANDS = -563.26219095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38020710 eV
energy without entropy = -89.39803861 energy(sigma->0) = -89.38615093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3117692E-03 (-0.5160160E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0256296 magnetization
Broyden mixing:
rms(total) = 0.66868E-03 rms(broyden)= 0.66801E-03
rms(prec ) = 0.87673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
7.2490 3.9083 2.5851 2.2418 1.6393 1.0796 1.0796 1.0865 1.0865 1.0379
1.0379 0.9255 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.85490322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06978328
PAW double counting = 5735.24857972 -5673.64475740
entropy T*S EENTRO = 0.01786612
eigenvalues EBANDS = -563.26622766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38051886 eV
energy without entropy = -89.39838498 energy(sigma->0) = -89.38647424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5768416E-04 (-0.1529515E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0256556 magnetization
Broyden mixing:
rms(total) = 0.27355E-03 rms(broyden)= 0.27295E-03
rms(prec ) = 0.44427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.6051 4.2754 2.5952 2.4576 1.7905 1.0911 1.0911 1.1330 1.1330 1.2159
1.2159 0.9641 0.9641 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.84762124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06952264
PAW double counting = 5735.48436826 -5673.88033212
entropy T*S EENTRO = 0.01787433
eigenvalues EBANDS = -563.27352872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38057655 eV
energy without entropy = -89.39845088 energy(sigma->0) = -89.38653466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.8064144E-04 (-0.8977810E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0256191 magnetization
Broyden mixing:
rms(total) = 0.23753E-03 rms(broyden)= 0.23734E-03
rms(prec ) = 0.33023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8029 4.5077 2.7382 2.5666 1.8121 1.0801 1.0801 1.3623 1.1313 1.1313
1.0257 1.0257 0.9265 0.9265 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.83467209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06928985
PAW double counting = 5735.31056823 -5673.70656601
entropy T*S EENTRO = 0.01787393
eigenvalues EBANDS = -563.28629140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38065719 eV
energy without entropy = -89.39853112 energy(sigma->0) = -89.38661517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1442266E-04 (-0.1395793E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0256115 magnetization
Broyden mixing:
rms(total) = 0.21429E-03 rms(broyden)= 0.21427E-03
rms(prec ) = 0.28289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0300
7.9111 4.7128 2.8189 2.5939 1.7568 1.7568 1.4055 1.4055 1.1061 1.1061
1.1294 1.1294 0.9704 0.9704 0.9011 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.83574354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06935516
PAW double counting = 5735.28826303 -5673.68421620
entropy T*S EENTRO = 0.01787109
eigenvalues EBANDS = -563.28534145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38067161 eV
energy without entropy = -89.39854270 energy(sigma->0) = -89.38662864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1519890E-04 (-0.2587490E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0256034 magnetization
Broyden mixing:
rms(total) = 0.16697E-03 rms(broyden)= 0.16688E-03
rms(prec ) = 0.20883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9924
7.9770 4.8447 2.9889 2.5685 2.1937 1.7695 1.1657 1.1657 1.0968 1.0968
1.1147 1.1147 1.0371 1.0371 0.9407 0.9407 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.83979133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06953684
PAW double counting = 5735.33363067 -5673.72958508
entropy T*S EENTRO = 0.01786663
eigenvalues EBANDS = -563.28148485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38068681 eV
energy without entropy = -89.39855344 energy(sigma->0) = -89.38664236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2278908E-05 (-0.6642239E-07)
number of electron 49.9999998 magnetization
augmentation part 2.0256034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1201.41398911
-Hartree energ DENC = -3170.83888925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06949709
PAW double counting = 5735.30180780 -5673.69778369
entropy T*S EENTRO = 0.01786658
eigenvalues EBANDS = -563.28232792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38068909 eV
energy without entropy = -89.39855567 energy(sigma->0) = -89.38664462
--------------------------------------------------------------------------------------------------------
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 -79.7490 2 -79.5221 3 -79.6185 4 -79.3589 5 -93.1480
6 -93.0803 7 -92.9757 8 -93.3477 9 -39.5640 10 -39.7254
11 -39.6071 12 -39.7929 13 -39.8255 14 -39.4663 15 -41.7044
16 -39.5331 17 -39.6586 18 -41.7680
E-fermi : -5.5884 XC(G=0): -2.5438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2493 2.00000
2 -23.7249 2.00000
3 -23.5980 2.00000
4 -23.0292 2.00000
5 -14.2169 2.00000
6 -13.5204 2.00000
7 -12.6697 2.00000
8 -11.3964 2.00000
9 -10.5843 2.00000
10 -10.1038 2.00000
11 -9.7504 2.00000
12 -9.4077 2.00000
13 -9.0531 2.00000
14 -8.6392 2.00000
15 -8.4932 2.00000
16 -8.1933 2.00000
17 -7.8930 2.00000
18 -7.7097 2.00000
19 -7.2867 2.00000
20 -7.0367 2.00000
21 -6.6797 2.00000
22 -6.4139 2.00000
23 -6.2689 2.00002
24 -5.9614 2.02411
25 -5.7464 1.97496
26 -0.3129 -0.00000
27 0.0831 0.00000
28 0.4511 0.00000
29 0.4990 0.00000
30 0.7686 0.00000
31 1.0240 0.00000
32 1.3389 0.00000
33 1.5695 0.00000
34 1.6817 0.00000
35 1.8428 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2497 2.00000
2 -23.7254 2.00000
3 -23.5984 2.00000
4 -23.0297 2.00000
5 -14.2171 2.00000
6 -13.5207 2.00000
7 -12.6700 2.00000
8 -11.3966 2.00000
9 -10.5844 2.00000
10 -10.1041 2.00000
11 -9.7509 2.00000
12 -9.4062 2.00000
13 -9.0585 2.00000
14 -8.6405 2.00000
15 -8.4937 2.00000
16 -8.1903 2.00000
17 -7.8941 2.00000
18 -7.7105 2.00000
19 -7.2868 2.00000
20 -7.0377 2.00000
21 -6.6806 2.00000
22 -6.4162 2.00000
23 -6.2688 2.00002
24 -5.9625 2.02375
25 -5.7475 1.97781
26 -0.2988 -0.00000
27 0.1400 0.00000
28 0.3934 0.00000
29 0.6419 0.00000
30 0.7878 0.00000
31 0.9868 0.00000
32 1.2062 0.00000
33 1.6038 0.00000
34 1.6401 0.00000
35 1.7409 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2498 2.00000
2 -23.7254 2.00000
3 -23.5985 2.00000
4 -23.0296 2.00000
5 -14.2150 2.00000
6 -13.5245 2.00000
7 -12.6707 2.00000
8 -11.3909 2.00000
9 -10.5806 2.00000
10 -10.1107 2.00000
11 -9.7517 2.00000
12 -9.4162 2.00000
13 -9.0518 2.00000
14 -8.6435 2.00000
15 -8.4849 2.00000
16 -8.1859 2.00000
17 -7.8973 2.00000
18 -7.7104 2.00000
19 -7.2901 2.00000
20 -7.0390 2.00000
21 -6.6785 2.00000
22 -6.4127 2.00000
23 -6.2739 2.00001
24 -5.9650 2.02291
25 -5.7460 1.97396
26 -0.2846 -0.00000
27 0.2210 0.00000
28 0.4503 0.00000
29 0.5703 0.00000
30 0.8069 0.00000
31 0.9763 0.00000
32 1.0800 0.00000
33 1.3625 0.00000
34 1.7217 0.00000
35 1.8027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2496 2.00000
2 -23.7254 2.00000
3 -23.5986 2.00000
4 -23.0296 2.00000
5 -14.2172 2.00000
6 -13.5206 2.00000
7 -12.6700 2.00000
8 -11.3969 2.00000
9 -10.5847 2.00000
10 -10.1041 2.00000
11 -9.7510 2.00000
12 -9.4082 2.00000
13 -9.0533 2.00000
14 -8.6399 2.00000
15 -8.4937 2.00000
16 -8.1938 2.00000
17 -7.8936 2.00000
18 -7.7103 2.00000
19 -7.2873 2.00000
20 -7.0376 2.00000
21 -6.6804 2.00000
22 -6.4133 2.00000
23 -6.2709 2.00002
24 -5.9625 2.02373
25 -5.7481 1.97926
26 -0.3170 -0.00000
27 0.1393 0.00000
28 0.5081 0.00000
29 0.5799 0.00000
30 0.6747 0.00000
31 0.8903 0.00000
32 1.3223 0.00000
33 1.5496 0.00000
34 1.6336 0.00000
35 1.8046 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2496 2.00000
2 -23.7255 2.00000
3 -23.5986 2.00000
4 -23.0295 2.00000
5 -14.2149 2.00000
6 -13.5245 2.00000
7 -12.6707 2.00000
8 -11.3907 2.00000
9 -10.5804 2.00000
10 -10.1106 2.00000
11 -9.7517 2.00000
12 -9.4142 2.00000
13 -9.0568 2.00000
14 -8.6443 2.00000
15 -8.4848 2.00000
16 -8.1825 2.00000
17 -7.8978 2.00000
18 -7.7100 2.00000
19 -7.2893 2.00000
20 -7.0388 2.00000
21 -6.6787 2.00000
22 -6.4141 2.00000
23 -6.2734 2.00001
24 -5.9652 2.02282
25 -5.7462 1.97431
26 -0.2799 -0.00000
27 0.3560 0.00000
28 0.3850 0.00000
29 0.6363 0.00000
30 0.8208 0.00000
31 1.0172 0.00000
32 1.2181 0.00000
33 1.3284 0.00000
34 1.4050 0.00000
35 1.6836 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2496 2.00000
2 -23.7255 2.00000
3 -23.5986 2.00000
4 -23.0295 2.00000
5 -14.2150 2.00000
6 -13.5244 2.00000
7 -12.6706 2.00000
8 -11.3910 2.00000
9 -10.5806 2.00000
10 -10.1106 2.00000
11 -9.7519 2.00000
12 -9.4161 2.00000
13 -9.0516 2.00000
14 -8.6437 2.00000
15 -8.4849 2.00000
16 -8.1858 2.00000
17 -7.8972 2.00000
18 -7.7100 2.00000
19 -7.2899 2.00000
20 -7.0388 2.00000
21 -6.6785 2.00000
22 -6.4113 2.00000
23 -6.2750 2.00001
24 -5.9653 2.02280
25 -5.7471 1.97667
26 -0.3004 -0.00000
27 0.2828 0.00000
28 0.5585 0.00000
29 0.5960 0.00000
30 0.8075 0.00000
31 0.8579 0.00000
32 1.1276 0.00000
33 1.2767 0.00000
34 1.6265 0.00000
35 1.6718 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2498 2.00000
2 -23.7253 2.00000
3 -23.5985 2.00000
4 -23.0296 2.00000
5 -14.2171 2.00000
6 -13.5206 2.00000
7 -12.6700 2.00000
8 -11.3966 2.00000
9 -10.5844 2.00000
10 -10.1039 2.00000
11 -9.7511 2.00000
12 -9.4061 2.00000
13 -9.0585 2.00000
14 -8.6406 2.00000
15 -8.4937 2.00000
16 -8.1902 2.00000
17 -7.8940 2.00000
18 -7.7101 2.00000
19 -7.2868 2.00000
20 -7.0375 2.00000
21 -6.6805 2.00000
22 -6.4146 2.00000
23 -6.2699 2.00002
24 -5.9629 2.02359
25 -5.7485 1.98040
26 -0.3145 -0.00000
27 0.1722 0.00000
28 0.4699 0.00000
29 0.6727 0.00000
30 0.8128 0.00000
31 0.9357 0.00000
32 1.3137 0.00000
33 1.4311 0.00000
34 1.5808 0.00000
35 1.6683 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2494 2.00000
2 -23.7250 2.00000
3 -23.5981 2.00000
4 -23.0292 2.00000
5 -14.2147 2.00000
6 -13.5243 2.00000
7 -12.6705 2.00000
8 -11.3904 2.00000
9 -10.5799 2.00000
10 -10.1103 2.00000
11 -9.7517 2.00000
12 -9.4137 2.00000
13 -9.0565 2.00000
14 -8.6439 2.00000
15 -8.4844 2.00000
16 -8.1819 2.00000
17 -7.8972 2.00000
18 -7.7094 2.00000
19 -7.2887 2.00000
20 -7.0382 2.00000
21 -6.6782 2.00000
22 -6.4121 2.00000
23 -6.2735 2.00001
24 -5.9651 2.02288
25 -5.7468 1.97592
26 -0.3012 -0.00000
27 0.3967 0.00000
28 0.4466 0.00000
29 0.6524 0.00000
30 0.8879 0.00000
31 0.9702 0.00000
32 1.2732 0.00000
33 1.3728 0.00000
34 1.4605 0.00000
35 1.5584 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
13.692 -16.777 -0.019 -0.027 0.000 0.023 0.034 -0.000
-16.777 20.587 0.024 0.035 -0.000 -0.030 -0.044 0.001
-0.019 0.024 -10.260 0.009 -0.055 12.675 -0.012 0.073
-0.027 0.035 0.009 -10.244 0.041 -0.012 12.654 -0.054
0.000 -0.000 -0.055 0.041 -10.373 0.073 -0.054 12.827
0.023 -0.030 12.675 -0.012 0.073 -15.578 0.016 -0.098
0.034 -0.044 -0.012 12.654 -0.054 0.016 -15.551 0.073
-0.000 0.001 0.073 -0.054 12.827 -0.098 0.073 -15.783
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.067 0.092 -0.002 0.027 0.037 -0.001
0.581 0.140 0.061 0.088 -0.002 0.012 0.017 -0.001
0.067 0.061 2.278 -0.032 0.125 0.282 -0.015 0.077
0.092 0.088 -0.032 2.260 -0.068 -0.015 0.264 -0.053
-0.002 -0.002 0.125 -0.068 2.501 0.078 -0.053 0.437
0.027 0.012 0.282 -0.015 0.078 0.040 -0.005 0.022
0.037 0.017 -0.015 0.264 -0.053 -0.005 0.035 -0.015
-0.001 -0.001 0.077 -0.053 0.437 0.022 -0.015 0.084
------------------------ 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 753.34696 1061.93073 -613.86589 72.51507 -29.81882 -475.15599
Hartree 1323.00715 1561.52380 286.30397 40.60335 -28.56795 -311.22728
E(xc) -204.11308 -203.97677 -205.09348 0.01500 -0.02338 -0.36279
Local -2644.62048 -3188.53911 -266.71810 -110.53505 62.32966 774.72756
n-local 16.70905 13.59683 16.63293 0.92323 -0.51144 0.23058
augment 6.65660 7.27772 7.71082 -0.20382 -0.19473 0.38089
Kinetic 734.79166 743.92417 765.58462 -4.75545 -4.87999 12.56262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6890770 3.2704234 -1.9120752 -1.4376534 -1.6666446 1.1556040
in kB -10.7170875 5.2397983 -3.0634836 -2.3033756 -2.6702602 1.8514825
external PRESSURE = -2.8469243 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 0.174E+03 0.947E+02 0.445E+02 -.182E+03 -.106E+03 -.229E+00 0.756E+01 0.112E+02 0.111E-03 -.246E-03 -.180E-03
-.207E+03 -.736E+02 -.111E+03 0.221E+03 0.814E+02 0.137E+03 -.151E+02 -.792E+01 -.259E+02 -.261E-03 -.162E-03 -.335E-03
0.198E+03 0.891E+02 -.105E+03 -.220E+03 -.974E+02 0.112E+03 0.214E+02 0.789E+01 -.719E+01 -.165E-04 -.376E-04 0.116E-03
0.130E+03 -.136E+03 0.695E+02 -.141E+03 0.141E+03 -.884E+02 0.122E+02 -.502E+01 0.191E+02 0.113E-04 0.157E-03 -.204E-03
0.767E+02 0.165E+03 0.206E+01 -.775E+02 -.170E+03 -.125E+01 0.684E+00 0.456E+01 -.439E+00 0.337E-03 0.104E-04 -.121E-03
-.171E+03 0.852E+02 0.694E+02 0.173E+03 -.843E+02 -.709E+02 -.229E+01 -.912E+00 0.151E+01 -.289E-03 -.599E-03 -.228E-03
0.962E+02 -.873E+02 -.159E+03 -.931E+02 0.888E+02 0.161E+03 -.268E+01 -.150E+01 -.248E+01 0.106E-03 0.630E-04 -.163E-03
-.565E+02 -.148E+03 0.806E+02 0.624E+02 0.146E+03 -.884E+02 -.634E+01 0.132E+01 0.755E+01 -.543E-03 0.229E-03 -.225E-03
0.174E+00 0.417E+02 -.351E+02 0.388E+00 -.440E+02 0.375E+02 -.503E+00 0.204E+01 -.243E+01 0.112E-04 -.230E-04 -.450E-05
0.315E+02 0.304E+02 0.338E+02 -.334E+02 -.316E+02 -.362E+02 0.172E+01 0.125E+01 0.241E+01 0.492E-04 -.141E-04 -.736E-05
-.258E+02 0.388E+01 0.520E+02 0.264E+02 -.352E+01 -.551E+02 -.547E+00 -.601E+00 0.307E+01 -.150E-04 -.387E-04 -.288E-04
-.427E+02 0.280E+02 -.143E+02 0.450E+02 -.296E+02 0.158E+02 -.237E+01 0.158E+01 -.149E+01 -.144E-04 -.163E-04 -.126E-04
0.400E+02 -.247E+02 -.275E+02 -.425E+02 0.260E+02 0.283E+02 0.257E+01 -.134E+01 -.121E+01 0.125E-04 -.395E-05 0.343E-04
-.172E+02 -.152E+02 -.541E+02 0.197E+02 0.154E+02 0.567E+02 -.243E+01 -.524E+00 -.201E+01 -.327E-05 0.165E-04 0.244E-04
-.860E+01 -.499E+02 0.230E+01 0.105E+02 0.534E+02 -.151E+01 -.297E+01 -.267E+01 -.164E+01 -.101E-04 -.307E-05 -.180E-04
-.145E+01 -.120E+02 0.584E+02 0.104E+01 0.114E+02 -.620E+02 0.531E+00 0.287E+00 0.320E+01 -.190E-04 0.282E-04 -.929E-05
-.346E+02 -.409E+02 0.864E+01 0.361E+02 0.430E+02 -.816E+01 -.214E+01 -.198E+01 0.246E+00 -.744E-04 0.375E-04 -.511E-04
0.306E+02 -.360E+02 0.295E+02 -.337E+02 0.355E+02 -.309E+02 0.389E+01 0.171E+01 0.158E+01 0.237E-04 -.370E-04 0.119E-04
-----------------------------------------------------------------------------------------------
-.541E+01 -.577E+01 -.508E+01 0.284E-13 -.142E-13 0.320E-13 0.538E+01 0.574E+01 0.509E+01 -.583E-03 -.638E-03 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64807 2.69842 4.88327 -0.093189 -0.087420 0.036696
5.91435 4.96907 5.48786 -0.137891 -0.187816 -0.117598
2.36259 3.52377 6.29230 0.190406 -0.378255 -0.231642
3.33416 5.73568 5.26208 0.837496 0.016443 0.220897
3.20329 2.29173 5.54374 -0.180587 0.082289 0.372364
6.07874 3.49117 4.77157 0.014137 -0.060958 0.030133
2.67551 5.09971 6.62956 0.454537 0.021246 0.026062
4.96054 6.10333 4.72971 -0.434228 -0.470360 -0.222999
3.44081 1.33206 6.64307 0.061727 -0.267670 0.027688
2.39806 1.71934 4.43637 -0.123213 0.067462 0.026958
6.34509 3.75404 3.33095 0.085530 -0.239243 -0.042936
7.16844 2.75023 5.45696 -0.041707 -0.044504 -0.000086
1.43463 5.74416 7.16749 0.059648 -0.074210 -0.415470
3.77504 5.31688 7.58911 0.055974 -0.260007 0.569449
4.14369 7.70493 4.70842 -1.121815 0.872576 -0.853389
4.72952 5.94236 3.28733 0.118449 -0.355579 -0.380866
6.00161 7.21239 4.69055 -0.598155 0.129947 0.724201
3.48671 7.33591 4.40024 0.852882 1.236058 0.230538
-----------------------------------------------------------------------------------
total drift: -0.034251 -0.023306 0.010088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3806890910 eV
energy without entropy= -89.3985556725 energy(sigma->0) = -89.38664462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.250 2.941 0.007 4.199
3 1.241 2.956 0.006 4.202
4 1.247 2.936 0.006 4.189
5 0.672 0.948 0.299 1.919
6 0.677 0.963 0.307 1.947
7 0.674 0.969 0.306 1.950
8 0.663 0.920 0.287 1.871
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.155 0.001 0.000 0.155
15 0.156 0.001 0.000 0.157
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.62 1.22 26.02
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 160.738
User time (sec): 159.482
System time (sec): 1.256
Elapsed time (sec): 161.012
Maximum memory used (kb): 886024.
Average memory used (kb): N/A
Minor page faults: 168549
Major page faults: 0
Voluntary context switches: 3711