iterations/neb0_image05_iter133_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 02:41:09
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 0.471 0.228 0.487- 5 1.64 6 1.65
2 0.536 0.487 0.440- 6 1.64 8 1.66
3 0.319 0.359 0.664- 7 1.62 5 1.65
4 0.313 0.592 0.532- 18 0.98 7 1.68
5 0.330 0.224 0.570- 10 1.48 9 1.48 1 1.64 3 1.65
6 0.593 0.334 0.450- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.280 0.516 0.677- 13 1.48 14 1.49 3 1.62 4 1.68
8 0.515 0.652 0.430- 17 1.47 16 1.49 15 1.55 2 1.66
9 0.330 0.107 0.661- 5 1.48
10 0.216 0.221 0.477- 5 1.48
11 0.651 0.281 0.323- 6 1.49
12 0.697 0.328 0.557- 6 1.50
13 0.134 0.533 0.698- 7 1.48
14 0.363 0.581 0.782- 7 1.49
15 0.422 0.774 0.455- 8 1.55
16 0.522 0.670 0.283- 8 1.49
17 0.623 0.697 0.519- 8 1.47
18 0.293 0.689 0.525- 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)
0.471133430 0.228284050 0.486855630
0.536272470 0.487281700 0.440369210
0.319143670 0.358746520 0.664210830
0.313089210 0.592499060 0.531857920
0.330268260 0.223576100 0.570112170
0.593136780 0.333545740 0.450126610
0.280037800 0.515868610 0.677493020
0.515106630 0.651794620 0.430354990
0.330339140 0.107001600 0.660839710
0.216007080 0.221223070 0.476696450
0.651078920 0.281422840 0.322635030
0.697278300 0.327852380 0.557441510
0.134395310 0.532681770 0.698413500
0.363425530 0.581021890 0.782320140
0.421895900 0.773675940 0.454875390
0.521699470 0.670092550 0.282501570
0.623252440 0.697428560 0.519164040
0.292525720 0.688520920 0.524790310
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)
0.47113343 0.22828405 0.48685563
0.53627247 0.48728170 0.44036921
0.31914367 0.35874652 0.66421083
0.31308921 0.59249906 0.53185792
0.33026826 0.22357610 0.57011217
0.59313678 0.33354574 0.45012661
0.28003780 0.51586861 0.67749302
0.51510663 0.65179462 0.43035499
0.33033914 0.10700160 0.66083971
0.21600708 0.22122307 0.47669645
0.65107892 0.28142284 0.32263503
0.69727830 0.32785238 0.55744151
0.13439531 0.53268177 0.69841350
0.36342553 0.58102189 0.78232014
0.42189590 0.77367594 0.45487539
0.52169947 0.67009255 0.28250157
0.62325244 0.69742856 0.51916404
0.29252572 0.68852092 0.52479031
position of ions in cartesian coordinates (Angst):
4.71133430 2.28284050 4.86855630
5.36272470 4.87281700 4.40369210
3.19143670 3.58746520 6.64210830
3.13089210 5.92499060 5.31857920
3.30268260 2.23576100 5.70112170
5.93136780 3.33545740 4.50126610
2.80037800 5.15868610 6.77493020
5.15106630 6.51794620 4.30354990
3.30339140 1.07001600 6.60839710
2.16007080 2.21223070 4.76696450
6.51078920 2.81422840 3.22635030
6.97278300 3.27852380 5.57441510
1.34395310 5.32681770 6.98413500
3.63425530 5.81021890 7.82320140
4.21895900 7.73675940 4.54875390
5.21699470 6.70092550 2.82501570
6.23252440 6.97428560 5.19164040
2.92525720 6.88520920 5.24790310
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4071 (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 : 640
total energy-change (2. order) : 0.3692493E+03 (-0.1433977E+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 = 1109.12486158
-Hartree energ DENC = -2902.17059928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40382931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01058769
eigenvalues EBANDS = -270.82306751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.24925440 eV
energy without entropy = 369.25984209 energy(sigma->0) = 369.25278363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3652264E+03 (-0.3523206E+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 = 1109.12486158
-Hartree energ DENC = -2902.17059928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40382931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224489
eigenvalues EBANDS = -636.06232938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.02282512 eV
energy without entropy = 4.02058022 energy(sigma->0) = 4.02207682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9829205E+02 (-0.9789804E+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 = 1109.12486158
-Hartree energ DENC = -2902.17059928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40382931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01206353
eigenvalues EBANDS = -734.36420099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.26922785 eV
energy without entropy = -94.28129138 energy(sigma->0) = -94.27324903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4778549E+01 (-0.4764619E+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 = 1109.12486158
-Hartree energ DENC = -2902.17059928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40382931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160456
eigenvalues EBANDS = -739.14229089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.04777673 eV
energy without entropy = -99.05938129 energy(sigma->0) = -99.05164492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1007268E+00 (-0.1006783E+00)
number of electron 50.0000039 magnetization
augmentation part 2.6683895 magnetization
Broyden mixing:
rms(total) = 0.22074E+01 rms(broyden)= 0.22064E+01
rms(prec ) = 0.27141E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -2902.17059928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40382931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160335
eigenvalues EBANDS = -739.24301650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.14850355 eV
energy without entropy = -99.16010690 energy(sigma->0) = -99.15237133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8480124E+01 (-0.2933731E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1185801 magnetization
Broyden mixing:
rms(total) = 0.11410E+01 rms(broyden)= 0.11406E+01
rms(prec ) = 0.12801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3002.68747219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98785290
PAW double counting = 3079.39142226 -3017.75602838
entropy T*S EENTRO = 0.02380793
eigenvalues EBANDS = -635.38797466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66837937 eV
energy without entropy = -90.69218730 energy(sigma->0) = -90.67631535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8753184E+00 (-0.1794209E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0299577 magnetization
Broyden mixing:
rms(total) = 0.47175E+00 rms(broyden)= 0.47169E+00
rms(prec ) = 0.58105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.1327 1.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3029.28715175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09772607
PAW double counting = 4669.12048516 -4607.60535362
entropy T*S EENTRO = 0.02574690
eigenvalues EBANDS = -609.90452649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79306095 eV
energy without entropy = -89.81880785 energy(sigma->0) = -89.80164325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3900967E+00 (-0.5886682E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0510377 magnetization
Broyden mixing:
rms(total) = 0.16229E+00 rms(broyden)= 0.16227E+00
rms(prec ) = 0.22692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.1646 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3044.43889022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32071722
PAW double counting = 5349.90532733 -5288.38865138
entropy T*S EENTRO = 0.02574567
eigenvalues EBANDS = -595.58722566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40296426 eV
energy without entropy = -89.42870993 energy(sigma->0) = -89.41154615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8866238E-01 (-0.1400417E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0538314 magnetization
Broyden mixing:
rms(total) = 0.44213E-01 rms(broyden)= 0.44187E-01
rms(prec ) = 0.91444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.3362 1.1242 1.1242 1.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3060.09353949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28884370
PAW double counting = 5621.80244070 -5560.33498802
entropy T*S EENTRO = 0.02522369
eigenvalues EBANDS = -580.76229524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31430189 eV
energy without entropy = -89.33952558 energy(sigma->0) = -89.32270978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.1001068E-01 (-0.3252214E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0448828 magnetization
Broyden mixing:
rms(total) = 0.29552E-01 rms(broyden)= 0.29539E-01
rms(prec ) = 0.58871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.3692 2.3692 0.8994 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3067.97840014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61103775
PAW double counting = 5660.11239462 -5598.65568859
entropy T*S EENTRO = 0.02461356
eigenvalues EBANDS = -573.17826118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30429121 eV
energy without entropy = -89.32890477 energy(sigma->0) = -89.31249573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2214081E-02 (-0.6800453E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0480515 magnetization
Broyden mixing:
rms(total) = 0.14038E-01 rms(broyden)= 0.14023E-01
rms(prec ) = 0.35003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.4312 2.4312 0.9473 0.9473 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3071.11714057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63220696
PAW double counting = 5613.09671412 -5551.60493135
entropy T*S EENTRO = 0.02541494
eigenvalues EBANDS = -570.09878215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30650529 eV
energy without entropy = -89.33192023 energy(sigma->0) = -89.31497694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1413043E-02 (-0.1003879E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0474679 magnetization
Broyden mixing:
rms(total) = 0.10006E-01 rms(broyden)= 0.10001E-01
rms(prec ) = 0.25309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.8247 2.3923 1.5418 1.1338 1.1338 0.9348 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3072.92225799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68099087
PAW double counting = 5611.47194467 -5549.97540912
entropy T*S EENTRO = 0.02489072
eigenvalues EBANDS = -568.34809024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30791833 eV
energy without entropy = -89.33280905 energy(sigma->0) = -89.31621524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4712961E-02 (-0.2512612E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0485258 magnetization
Broyden mixing:
rms(total) = 0.79419E-02 rms(broyden)= 0.79360E-02
rms(prec ) = 0.14979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
3.2294 2.5210 1.8486 1.1054 1.1054 0.8664 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3075.10816661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70944910
PAW double counting = 5601.13307145 -5539.62546650
entropy T*S EENTRO = 0.02476010
eigenvalues EBANDS = -566.20629161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31263130 eV
energy without entropy = -89.33739139 energy(sigma->0) = -89.32088466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3035061E-02 (-0.4565284E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0481802 magnetization
Broyden mixing:
rms(total) = 0.45118E-02 rms(broyden)= 0.45100E-02
rms(prec ) = 0.91389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
4.2479 2.5276 2.0836 1.1571 1.1571 1.0365 1.0365 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3075.81360372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71141016
PAW double counting = 5599.21503202 -5537.70778856
entropy T*S EENTRO = 0.02489277
eigenvalues EBANDS = -565.50562181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31566636 eV
energy without entropy = -89.34055913 energy(sigma->0) = -89.32396395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2850623E-02 (-0.7393559E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0470772 magnetization
Broyden mixing:
rms(total) = 0.33855E-02 rms(broyden)= 0.33823E-02
rms(prec ) = 0.59332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
5.2804 2.6573 2.2526 1.1641 1.0823 1.0823 0.9791 0.9791 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.45193675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72031809
PAW double counting = 5603.18657811 -5541.68125968
entropy T*S EENTRO = 0.02481439
eigenvalues EBANDS = -564.87704392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31851698 eV
energy without entropy = -89.34333137 energy(sigma->0) = -89.32678844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.1293402E-02 (-0.1130772E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0472799 magnetization
Broyden mixing:
rms(total) = 0.21054E-02 rms(broyden)= 0.21049E-02
rms(prec ) = 0.38147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
5.8758 2.6590 2.4457 1.4856 1.1906 1.1906 1.0824 1.0824 0.8861 0.8705
0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.51500373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71638178
PAW double counting = 5603.44441104 -5541.93923074
entropy T*S EENTRO = 0.02487047
eigenvalues EBANDS = -564.81125197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31981038 eV
energy without entropy = -89.34468085 energy(sigma->0) = -89.32810054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1585636E-02 (-0.3128226E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0476593 magnetization
Broyden mixing:
rms(total) = 0.21115E-02 rms(broyden)= 0.21098E-02
rms(prec ) = 0.29709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.6686 3.1553 2.3719 2.2254 1.0264 1.0264 1.1351 1.1351 0.9479 0.9479
0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.56703623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71245453
PAW double counting = 5604.10024879 -5542.59493755
entropy T*S EENTRO = 0.02484367
eigenvalues EBANDS = -564.75698200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32139602 eV
energy without entropy = -89.34623969 energy(sigma->0) = -89.32967724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.4324542E-03 (-0.4235097E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0476605 magnetization
Broyden mixing:
rms(total) = 0.11909E-02 rms(broyden)= 0.11908E-02
rms(prec ) = 0.16531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.1230 3.5351 2.5563 2.1744 1.0929 1.0929 1.2513 1.1408 1.1408 0.9104
0.9104 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.52492654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70872431
PAW double counting = 5603.57710389 -5542.07157036
entropy T*S EENTRO = 0.02484937
eigenvalues EBANDS = -564.79602190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32182847 eV
energy without entropy = -89.34667784 energy(sigma->0) = -89.33011160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1915017E-03 (-0.5717607E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0475585 magnetization
Broyden mixing:
rms(total) = 0.67460E-03 rms(broyden)= 0.67312E-03
rms(prec ) = 0.94222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.1769 3.7791 2.6434 2.1285 1.5602 1.0800 1.0800 1.1530 1.1530 0.9871
0.9871 0.9269 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.53539588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70937595
PAW double counting = 5603.98204107 -5542.47637497
entropy T*S EENTRO = 0.02483621
eigenvalues EBANDS = -564.78651512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32201997 eV
energy without entropy = -89.34685618 energy(sigma->0) = -89.33029871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1198789E-03 (-0.9861211E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0474751 magnetization
Broyden mixing:
rms(total) = 0.23962E-03 rms(broyden)= 0.23941E-03
rms(prec ) = 0.37921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.6507 4.2122 2.6533 2.5781 1.9314 1.0976 1.0976 1.2937 1.1566 1.1566
0.9158 0.9314 0.9314 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.54273631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71041603
PAW double counting = 5604.36699759 -5542.86155080
entropy T*S EENTRO = 0.02484478
eigenvalues EBANDS = -564.78012391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32213985 eV
energy without entropy = -89.34698463 energy(sigma->0) = -89.33042145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.5585719E-04 (-0.1273563E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0474711 magnetization
Broyden mixing:
rms(total) = 0.38470E-03 rms(broyden)= 0.38441E-03
rms(prec ) = 0.49856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9483
7.7600 4.6123 2.8100 2.4350 2.0908 1.5587 1.0320 1.0320 1.0761 1.0761
1.0887 1.0887 0.9059 0.8774 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.52506539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70966212
PAW double counting = 5604.01893911 -5542.51332870
entropy T*S EENTRO = 0.02485057
eigenvalues EBANDS = -564.79726620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32219571 eV
energy without entropy = -89.34704628 energy(sigma->0) = -89.33047923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1032372E-04 (-0.1606485E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0474921 magnetization
Broyden mixing:
rms(total) = 0.23196E-03 rms(broyden)= 0.23193E-03
rms(prec ) = 0.30261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.8547 4.8502 2.7941 2.6572 2.0477 1.5688 1.0773 1.0773 1.1894 1.1894
1.0955 1.0955 0.8740 0.8740 0.9504 0.9504 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.52218844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70951576
PAW double counting = 5603.98472726 -5542.47907791
entropy T*S EENTRO = 0.02484795
eigenvalues EBANDS = -564.80004343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32220603 eV
energy without entropy = -89.34705399 energy(sigma->0) = -89.33048868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.4267778E-05 (-0.2945367E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0474921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.12486158
-Hartree energ DENC = -3076.52281283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70946273
PAW double counting = 5603.89237525 -5542.38672059
entropy T*S EENTRO = 0.02484487
eigenvalues EBANDS = -564.79937249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32221030 eV
energy without entropy = -89.34705517 energy(sigma->0) = -89.33049192
--------------------------------------------------------------------------------------------------------
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 -79.5124 2 -79.1923 3 -79.9302 4 -80.4332 5 -93.1565
6 -92.8844 7 -93.4384 8 -92.7848 9 -39.7878 10 -39.7718
11 -39.3219 12 -39.2252 13 -39.9754 14 -39.9778 15 -39.1860
16 -39.2905 17 -39.3185 18 -44.3303
E-fermi : -5.3827 XC(G=0): -2.5992 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8660 2.00000
2 -24.1123 2.00000
3 -23.5891 2.00000
4 -23.0556 2.00000
5 -14.2362 2.00000
6 -13.3883 2.00000
7 -12.9153 2.00000
8 -11.6577 2.00000
9 -10.5997 2.00000
10 -10.1404 2.00000
11 -9.6082 2.00000
12 -9.2479 2.00000
13 -9.1529 2.00000
14 -8.6519 2.00000
15 -8.5353 2.00000
16 -8.3146 2.00000
17 -8.0646 2.00000
18 -7.5894 2.00000
19 -7.2278 2.00000
20 -7.0972 2.00000
21 -6.7569 2.00000
22 -6.3170 2.00000
23 -6.1460 2.00000
24 -5.5879 2.05530
25 -5.5274 1.93584
26 -0.1314 -0.00000
27 -0.0606 -0.00000
28 0.2623 0.00000
29 0.6301 0.00000
30 0.9425 0.00000
31 1.2050 0.00000
32 1.2705 0.00000
33 1.4699 0.00000
34 1.5384 0.00000
35 1.6843 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8667 2.00000
2 -24.1126 2.00000
3 -23.5897 2.00000
4 -23.0560 2.00000
5 -14.2364 2.00000
6 -13.3887 2.00000
7 -12.9156 2.00000
8 -11.6585 2.00000
9 -10.5987 2.00000
10 -10.1414 2.00000
11 -9.6085 2.00000
12 -9.2492 2.00000
13 -9.1541 2.00000
14 -8.6510 2.00000
15 -8.5358 2.00000
16 -8.3154 2.00000
17 -8.0651 2.00000
18 -7.5898 2.00000
19 -7.2288 2.00000
20 -7.0987 2.00000
21 -6.7571 2.00000
22 -6.3189 2.00000
23 -6.1476 2.00000
24 -5.5885 2.05580
25 -5.5285 1.93913
26 -0.1510 -0.00000
27 0.0869 0.00000
28 0.3576 0.00000
29 0.6502 0.00000
30 0.7648 0.00000
31 1.0224 0.00000
32 1.2013 0.00000
33 1.3434 0.00000
34 1.5499 0.00000
35 1.7456 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8666 2.00000
2 -24.1128 2.00000
3 -23.5896 2.00000
4 -23.0560 2.00000
5 -14.2353 2.00000
6 -13.3885 2.00000
7 -12.9189 2.00000
8 -11.6579 2.00000
9 -10.5932 2.00000
10 -10.1385 2.00000
11 -9.6130 2.00000
12 -9.2611 2.00000
13 -9.1521 2.00000
14 -8.6505 2.00000
15 -8.5361 2.00000
16 -8.3123 2.00000
17 -8.0666 2.00000
18 -7.5891 2.00000
19 -7.2234 2.00000
20 -7.0903 2.00000
21 -6.7543 2.00000
22 -6.3172 2.00000
23 -6.1530 2.00000
24 -5.5950 2.06083
25 -5.5294 1.94220
26 -0.0727 -0.00000
27 -0.0216 0.00000
28 0.2700 0.00000
29 0.6594 0.00000
30 0.8840 0.00000
31 1.0079 0.00000
32 1.2197 0.00000
33 1.3706 0.00000
34 1.6233 0.00000
35 1.7506 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8666 2.00000
2 -24.1127 2.00000
3 -23.5896 2.00000
4 -23.0560 2.00000
5 -14.2364 2.00000
6 -13.3886 2.00000
7 -12.9155 2.00000
8 -11.6584 2.00000
9 -10.5996 2.00000
10 -10.1410 2.00000
11 -9.6089 2.00000
12 -9.2484 2.00000
13 -9.1539 2.00000
14 -8.6524 2.00000
15 -8.5358 2.00000
16 -8.3144 2.00000
17 -8.0656 2.00000
18 -7.5905 2.00000
19 -7.2292 2.00000
20 -7.0962 2.00000
21 -6.7577 2.00000
22 -6.3181 2.00000
23 -6.1462 2.00000
24 -5.5889 2.05610
25 -5.5288 1.94012
26 -0.1404 -0.00000
27 0.0061 0.00000
28 0.3212 0.00000
29 0.6124 0.00000
30 0.7533 0.00000
31 1.2367 0.00000
32 1.3327 0.00000
33 1.4351 0.00000
34 1.4813 0.00000
35 1.6985 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8666 2.00000
2 -24.1128 2.00000
3 -23.5896 2.00000
4 -23.0560 2.00000
5 -14.2352 2.00000
6 -13.3886 2.00000
7 -12.9190 2.00000
8 -11.6580 2.00000
9 -10.5919 2.00000
10 -10.1389 2.00000
11 -9.6127 2.00000
12 -9.2620 2.00000
13 -9.1528 2.00000
14 -8.6491 2.00000
15 -8.5361 2.00000
16 -8.3126 2.00000
17 -8.0664 2.00000
18 -7.5887 2.00000
19 -7.2231 2.00000
20 -7.0912 2.00000
21 -6.7541 2.00000
22 -6.3182 2.00000
23 -6.1541 2.00000
24 -5.5941 2.06020
25 -5.5305 1.94563
26 -0.0869 -0.00000
27 0.1226 0.00000
28 0.3480 0.00000
29 0.5959 0.00000
30 0.8733 0.00000
31 1.0162 0.00000
32 1.1525 0.00000
33 1.2856 0.00000
34 1.4267 0.00000
35 1.6768 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8665 2.00000
2 -24.1127 2.00000
3 -23.5895 2.00000
4 -23.0560 2.00000
5 -14.2353 2.00000
6 -13.3885 2.00000
7 -12.9189 2.00000
8 -11.6580 2.00000
9 -10.5927 2.00000
10 -10.1385 2.00000
11 -9.6132 2.00000
12 -9.2612 2.00000
13 -9.1525 2.00000
14 -8.6504 2.00000
15 -8.5362 2.00000
16 -8.3117 2.00000
17 -8.0668 2.00000
18 -7.5891 2.00000
19 -7.2237 2.00000
20 -7.0889 2.00000
21 -6.7545 2.00000
22 -6.3176 2.00000
23 -6.1527 2.00000
24 -5.5951 2.06086
25 -5.5302 1.94458
26 -0.1034 -0.00000
27 0.0095 0.00000
28 0.3439 0.00000
29 0.6906 0.00000
30 0.8783 0.00000
31 1.0073 0.00000
32 1.3233 0.00000
33 1.3712 0.00000
34 1.4786 0.00000
35 1.6040 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8666 2.00000
2 -24.1127 2.00000
3 -23.5897 2.00000
4 -23.0559 2.00000
5 -14.2364 2.00000
6 -13.3886 2.00000
7 -12.9156 2.00000
8 -11.6585 2.00000
9 -10.5983 2.00000
10 -10.1415 2.00000
11 -9.6086 2.00000
12 -9.2494 2.00000
13 -9.1545 2.00000
14 -8.6509 2.00000
15 -8.5357 2.00000
16 -8.3146 2.00000
17 -8.0655 2.00000
18 -7.5900 2.00000
19 -7.2291 2.00000
20 -7.0974 2.00000
21 -6.7575 2.00000
22 -6.3193 2.00000
23 -6.1471 2.00000
24 -5.5885 2.05579
25 -5.5290 1.94103
26 -0.1778 -0.00000
27 0.1218 0.00000
28 0.4596 0.00000
29 0.6184 0.00000
30 0.8566 0.00000
31 0.9911 0.00000
32 1.2367 0.00000
33 1.3654 0.00000
34 1.4412 0.00000
35 1.5840 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8661 2.00000
2 -24.1123 2.00000
3 -23.5892 2.00000
4 -23.0556 2.00000
5 -14.2350 2.00000
6 -13.3883 2.00000
7 -12.9187 2.00000
8 -11.6577 2.00000
9 -10.5913 2.00000
10 -10.1386 2.00000
11 -9.6126 2.00000
12 -9.2619 2.00000
13 -9.1529 2.00000
14 -8.6485 2.00000
15 -8.5357 2.00000
16 -8.3114 2.00000
17 -8.0663 2.00000
18 -7.5883 2.00000
19 -7.2229 2.00000
20 -7.0894 2.00000
21 -6.7537 2.00000
22 -6.3181 2.00000
23 -6.1531 2.00000
24 -5.5937 2.05987
25 -5.5309 1.94672
26 -0.1269 -0.00000
27 0.1423 0.00000
28 0.3876 0.00000
29 0.6453 0.00000
30 0.9551 0.00000
31 1.1022 0.00000
32 1.1923 0.00000
33 1.3431 0.00000
34 1.4577 0.00000
35 1.5500 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
13.650 -16.724 -0.046 -0.024 0.012 0.057 0.030 -0.016
-16.724 20.518 0.058 0.030 -0.016 -0.073 -0.038 0.020
-0.046 0.058 -10.225 0.014 -0.045 12.626 -0.019 0.061
-0.024 0.030 0.014 -10.210 0.056 -0.019 12.607 -0.075
0.012 -0.016 -0.045 0.056 -10.304 0.061 -0.075 12.732
0.057 -0.073 12.626 -0.019 0.061 -15.509 0.026 -0.081
0.030 -0.038 -0.019 12.607 -0.075 0.026 -15.483 0.100
-0.016 0.020 0.061 -0.075 12.732 -0.081 0.100 -15.652
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.160 0.081 -0.044 0.065 0.033 -0.017
0.571 0.140 0.149 0.076 -0.040 0.030 0.015 -0.008
0.160 0.149 2.283 -0.027 0.085 0.295 -0.019 0.062
0.081 0.076 -0.027 2.284 -0.109 -0.019 0.280 -0.076
-0.044 -0.040 0.085 -0.109 2.447 0.062 -0.076 0.404
0.065 0.030 0.295 -0.019 0.062 0.043 -0.006 0.018
0.033 0.015 -0.019 0.280 -0.076 -0.006 0.040 -0.021
-0.017 -0.008 0.062 -0.076 0.404 0.018 -0.021 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 143.28549 1347.43265 -381.59537 -88.53510 -107.42536 -630.82864
Hartree 897.07343 1695.86283 483.59506 -51.61602 -75.59039 -445.70358
E(xc) -204.34888 -203.29600 -204.67308 -0.02659 -0.15250 -0.56993
Local -1630.23537 -3581.11969 -698.80912 134.26997 178.50684 1061.07419
n-local 14.02390 16.38055 14.83981 -2.19346 1.00938 2.81412
augment 8.18141 5.55906 8.34225 0.71429 0.07443 0.31270
Kinetic 762.85702 707.26817 769.08386 8.58260 2.99541 11.97531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6299497 -4.3793748 -1.6835321 1.1956940 -0.5821962 -0.9258266
in kB -2.6114684 -7.0165350 -2.6973170 1.9157138 -0.9327815 -1.4833384
external PRESSURE = -4.1084401 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
-----------------------------------------------------------------------------------------------
-.544E+02 0.197E+03 0.746E+02 0.595E+02 -.216E+03 -.843E+02 -.518E+01 0.187E+02 0.974E+01 -.497E-05 -.434E-03 -.836E-04
-.106E+03 -.435E+02 0.912E+02 0.101E+03 0.435E+02 -.918E+02 0.545E+01 -.648E+00 0.550E+00 0.845E-04 0.211E-03 -.189E-03
0.682E+02 0.705E+02 -.183E+03 -.620E+02 -.775E+02 0.198E+03 -.632E+01 0.709E+01 -.152E+02 -.293E-03 -.661E-04 0.252E-04
0.118E+03 -.103E+03 0.618E+02 -.108E+03 0.808E+02 -.840E+02 -.991E+01 0.221E+02 0.221E+02 -.638E-05 0.436E-03 0.251E-03
0.113E+03 0.151E+03 -.107E+02 -.115E+03 -.153E+03 0.100E+02 0.218E+01 0.259E+01 0.745E+00 -.580E-03 -.269E-03 0.188E-03
-.171E+03 0.611E+02 0.517E+02 0.175E+03 -.625E+02 -.518E+02 -.399E+01 0.162E+01 0.936E-01 0.343E-03 0.917E-03 -.345E-03
0.928E+02 -.790E+02 -.152E+03 -.948E+02 0.808E+02 0.155E+03 0.190E+01 -.165E+01 -.246E+01 -.137E-03 -.854E-04 0.461E-03
-.490E+02 -.149E+03 0.569E+02 0.562E+02 0.156E+03 -.602E+02 -.711E+01 -.602E+01 0.313E+01 0.254E-03 -.422E-03 -.634E-04
0.929E+01 0.420E+02 -.295E+02 -.926E+01 -.447E+02 0.315E+02 -.173E-01 0.256E+01 -.200E+01 -.201E-04 -.565E-04 -.644E-05
0.446E+02 0.180E+02 0.282E+02 -.473E+02 -.181E+02 -.305E+02 0.250E+01 0.475E-01 0.206E+01 -.406E-04 -.361E-04 -.283E-04
-.306E+02 0.195E+02 0.419E+02 0.317E+02 -.204E+02 -.446E+02 -.122E+01 0.114E+01 0.265E+01 0.633E-04 -.495E-04 -.747E-04
-.461E+02 0.901E+01 -.265E+02 0.482E+02 -.911E+01 0.287E+02 -.217E+01 0.116E+00 -.221E+01 0.624E-04 -.653E-05 -.495E-05
0.497E+02 -.112E+02 -.205E+02 -.530E+02 0.115E+02 0.211E+02 0.318E+01 -.353E+00 -.418E+00 -.440E-04 -.205E-04 0.519E-04
-.137E+02 -.250E+02 -.473E+02 0.154E+02 0.262E+02 0.496E+02 -.180E+01 -.140E+01 -.224E+01 0.651E-05 0.349E-04 0.617E-04
0.613E+01 -.443E+02 0.826E+01 -.739E+01 0.462E+02 -.804E+01 0.126E+01 -.218E+01 -.274E+00 0.587E-04 0.881E-04 -.302E-04
-.768E+01 -.201E+02 0.472E+02 0.802E+01 0.205E+02 -.503E+02 -.831E-01 -.369E+00 0.304E+01 0.374E-04 0.339E-04 -.352E-05
-.386E+02 -.287E+02 -.189E+02 0.413E+02 0.299E+02 0.209E+02 -.231E+01 -.975E+00 -.195E+01 -.452E-04 0.136E-04 -.545E-04
0.381E+02 -.992E+02 0.857E+01 -.397E+02 0.107E+03 -.932E+01 0.152E+01 -.773E+01 0.828E+00 -.278E-04 0.410E-03 -.135E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.346E+02 -.182E+02 0.284E-13 0.114E-12 -.835E-13 -.221E+02 0.347E+02 0.182E+02 -.289E-03 0.699E-03 0.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71133 2.28284 4.86856 -0.098014 0.009414 0.021773
5.36272 4.87282 4.40369 -0.090449 -0.641774 -0.043219
3.19144 3.58747 6.64211 -0.056755 0.099145 0.110649
3.13089 5.92499 5.31858 -0.172353 0.191092 -0.089381
3.30268 2.23576 5.70112 0.280569 0.199947 0.018247
5.93137 3.33546 4.50127 0.115275 0.274349 0.051150
2.80038 5.15869 6.77493 -0.057415 0.057828 0.071023
5.15107 6.51795 4.30355 0.062202 0.171250 -0.266055
3.30339 1.07002 6.60840 0.006394 -0.135672 0.069542
2.16007 2.21223 4.76696 -0.161008 -0.043377 -0.161454
6.51079 2.81423 3.22635 -0.110799 0.251654 -0.005225
6.97278 3.27852 5.57442 -0.123714 0.013973 -0.021357
1.34395 5.32682 6.98414 -0.129884 -0.018264 0.197179
3.63426 5.81022 7.82320 -0.066352 -0.132161 0.071955
4.21896 7.73676 4.54875 0.003311 -0.279000 -0.049848
5.21699 6.70093 2.82502 0.249810 0.084224 -0.100716
6.23252 6.97429 5.19164 0.435134 0.228144 0.049847
2.92526 6.88521 5.24790 -0.085951 -0.330774 0.075890
-----------------------------------------------------------------------------------
total drift: -0.004866 0.033925 0.000701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3222103011 eV
energy without entropy= -89.3470551727 energy(sigma->0) = -89.33049192
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.230 2.981 0.004 4.215
3 1.234 2.982 0.005 4.220
4 1.251 2.944 0.010 4.204
5 0.674 0.962 0.307 1.943
6 0.666 0.944 0.304 1.914
7 0.676 0.963 0.297 1.937
8 0.671 0.923 0.220 1.814
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.154 0.001 0.000 0.155
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.16 15.68 1.15 25.99
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): 161.509
User time (sec): 160.661
System time (sec): 0.848
Elapsed time (sec): 161.661
Maximum memory used (kb): 891252.
Average memory used (kb): N/A
Minor page faults: 153189
Major page faults: 0
Voluntary context switches: 2842