./iterations/neb0_image05_iter296_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 10:19:00
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 0.467 0.284 0.494- 5 1.64 6 1.64
2 0.616 0.506 0.529- 6 1.65 8 1.65
3 0.243 0.366 0.618- 5 1.64 7 1.64
4 0.189 0.615 0.514- 18 0.97 7 1.65
5 0.325 0.237 0.560- 10 1.48 9 1.50 3 1.64 1 1.64
6 0.617 0.350 0.476- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.228 0.527 0.648- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.578 0.654 0.468- 16 1.49 15 1.49 17 1.51 2 1.65
9 0.348 0.138 0.670- 5 1.50
10 0.245 0.180 0.450- 5 1.48
11 0.649 0.348 0.329- 6 1.50
12 0.715 0.272 0.556- 6 1.49
13 0.118 0.557 0.746- 7 1.50
14 0.361 0.566 0.700- 7 1.48
15 0.551 0.747 0.582- 8 1.49
16 0.459 0.646 0.379- 8 1.49
17 0.695 0.703 0.386- 8 1.51
18 0.206 0.578 0.426- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467318290 0.284159370 0.494162860
0.616190710 0.505579320 0.528611580
0.242759560 0.366319060 0.618361670
0.188688380 0.614579760 0.514190950
0.324728780 0.237259780 0.560206330
0.616865440 0.349774690 0.475623380
0.227782570 0.527134990 0.648455620
0.578238150 0.654099670 0.467756020
0.348295380 0.137555050 0.669773100
0.244509750 0.179840310 0.450406740
0.649446490 0.347805270 0.328913860
0.715348870 0.272287900 0.556329960
0.117953340 0.556601900 0.745692770
0.360746570 0.565607100 0.700361950
0.550816930 0.746651450 0.581746320
0.458726700 0.645876150 0.378733940
0.695476220 0.703010420 0.385797020
0.206193970 0.578375980 0.425934190
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)
0.46731829 0.28415937 0.49416286
0.61619071 0.50557932 0.52861158
0.24275956 0.36631906 0.61836167
0.18868838 0.61457976 0.51419095
0.32472878 0.23725978 0.56020633
0.61686544 0.34977469 0.47562338
0.22778257 0.52713499 0.64845562
0.57823815 0.65409967 0.46775602
0.34829538 0.13755505 0.66977310
0.24450975 0.17984031 0.45040674
0.64944649 0.34780527 0.32891386
0.71534887 0.27228790 0.55632996
0.11795334 0.55660190 0.74569277
0.36074657 0.56560710 0.70036195
0.55081693 0.74665145 0.58174632
0.45872670 0.64587615 0.37873394
0.69547622 0.70301042 0.38579702
0.20619397 0.57837598 0.42593419
position of ions in cartesian coordinates (Angst):
4.67318290 2.84159370 4.94162860
6.16190710 5.05579320 5.28611580
2.42759560 3.66319060 6.18361670
1.88688380 6.14579760 5.14190950
3.24728780 2.37259780 5.60206330
6.16865440 3.49774690 4.75623380
2.27782570 5.27134990 6.48455620
5.78238150 6.54099670 4.67756020
3.48295380 1.37555050 6.69773100
2.44509750 1.79840310 4.50406740
6.49446490 3.47805270 3.28913860
7.15348870 2.72287900 5.56329960
1.17953340 5.56601900 7.45692770
3.60746570 5.65607100 7.00361950
5.50816930 7.46651450 5.81746320
4.58726700 6.45876150 3.78733940
6.95476220 7.03010420 3.85797020
2.06193970 5.78375980 4.25934190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678747E+03 (-0.1430903E+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 = 905.02359003
-Hartree energ DENC = -2699.80033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87631154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02386143
eigenvalues EBANDS = -269.92578620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.87473352 eV
energy without entropy = 367.89859495 energy(sigma->0) = 367.88268733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3630810E+03 (-0.3493050E+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 = 905.02359003
-Hartree energ DENC = -2699.80033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87631154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335746
eigenvalues EBANDS = -633.03401432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79372429 eV
energy without entropy = 4.79036683 energy(sigma->0) = 4.79260513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1000236E+03 (-0.9967763E+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 = 905.02359003
-Hartree energ DENC = -2699.80033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87631154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02446269
eigenvalues EBANDS = -733.07870060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.22985676 eV
energy without entropy = -95.25431945 energy(sigma->0) = -95.23801099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4868882E+01 (-0.4856651E+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 = 905.02359003
-Hartree energ DENC = -2699.80033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87631154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792791
eigenvalues EBANDS = -737.95104817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09873911 eV
energy without entropy = -100.12666701 energy(sigma->0) = -100.10804841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9707124E-01 (-0.9703091E-01)
number of electron 49.9999877 magnetization
augmentation part 2.6756299 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2699.80033841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87631154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02760239
eigenvalues EBANDS = -738.04779388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19581034 eV
energy without entropy = -100.22341273 energy(sigma->0) = -100.20501114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8636863E+01 (-0.3112229E+01)
number of electron 49.9999897 magnetization
augmentation part 2.1107547 magnetization
Broyden mixing:
rms(total) = 0.11716E+01 rms(broyden)= 0.11712E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2802.73894787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62950084
PAW double counting = 3100.54891605 -3038.96256886
entropy T*S EENTRO = 0.02492767
eigenvalues EBANDS = -631.71951667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55894760 eV
energy without entropy = -91.58387527 energy(sigma->0) = -91.56725683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8141553E+00 (-0.1776766E+00)
number of electron 49.9999900 magnetization
augmentation part 2.0272668 magnetization
Broyden mixing:
rms(total) = 0.48336E+00 rms(broyden)= 0.48327E+00
rms(prec ) = 0.59113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
1.1198 1.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2828.35027989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67756462
PAW double counting = 4711.59241302 -4650.11275040
entropy T*S EENTRO = 0.02528821
eigenvalues EBANDS = -607.23576910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74479231 eV
energy without entropy = -90.77008052 energy(sigma->0) = -90.75322172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3791633E+00 (-0.5169953E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0460404 magnetization
Broyden mixing:
rms(total) = 0.17814E+00 rms(broyden)= 0.17811E+00
rms(prec ) = 0.24121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
2.1554 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2843.60150673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91566849
PAW double counting = 5414.97035039 -5353.49955621
entropy T*S EENTRO = 0.02576625
eigenvalues EBANDS = -592.83509245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36562903 eV
energy without entropy = -90.39139528 energy(sigma->0) = -90.37421778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8606199E-01 (-0.1367651E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0544229 magnetization
Broyden mixing:
rms(total) = 0.56416E-01 rms(broyden)= 0.56304E-01
rms(prec ) = 0.10610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.2710 1.1204 1.1204 0.7855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2858.20597243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86793358
PAW double counting = 5728.58563042 -5667.16463787
entropy T*S EENTRO = 0.02579512
eigenvalues EBANDS = -579.04705709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27956704 eV
energy without entropy = -90.30536216 energy(sigma->0) = -90.28816541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1192972E-01 (-0.2515911E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0475491 magnetization
Broyden mixing:
rms(total) = 0.32953E-01 rms(broyden)= 0.32906E-01
rms(prec ) = 0.68745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.2316 1.8523 1.0643 1.0643 0.6843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2863.63493704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12679266
PAW double counting = 5766.08145282 -5704.67850719
entropy T*S EENTRO = 0.02501997
eigenvalues EBANDS = -573.84619976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26763732 eV
energy without entropy = -90.29265729 energy(sigma->0) = -90.27597731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9072122E-03 (-0.1707046E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0411198 magnetization
Broyden mixing:
rms(total) = 0.21787E-01 rms(broyden)= 0.21780E-01
rms(prec ) = 0.44260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.4217 2.4217 1.1302 1.1302 0.9012 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2869.18943358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30097664
PAW double counting = 5744.78793559 -5683.37500615
entropy T*S EENTRO = 0.02489909
eigenvalues EBANDS = -568.47665735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26854453 eV
energy without entropy = -90.29344363 energy(sigma->0) = -90.27684423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3201172E-02 (-0.5201884E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0455278 magnetization
Broyden mixing:
rms(total) = 0.11433E-01 rms(broyden)= 0.11424E-01
rms(prec ) = 0.26765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.5234 2.5234 1.1837 1.1837 1.0225 0.7329 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2871.14384885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30845386
PAW double counting = 5702.81212538 -5641.36995364
entropy T*S EENTRO = 0.02488096
eigenvalues EBANDS = -566.56214463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27174571 eV
energy without entropy = -90.29662666 energy(sigma->0) = -90.28003936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2694340E-02 (-0.1616897E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0465463 magnetization
Broyden mixing:
rms(total) = 0.10944E-01 rms(broyden)= 0.10939E-01
rms(prec ) = 0.20613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
3.0018 2.4566 1.4803 1.1359 1.1359 0.9908 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2872.68670596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34324035
PAW double counting = 5697.92076205 -5636.47282261
entropy T*S EENTRO = 0.02493814
eigenvalues EBANDS = -565.06259325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27444005 eV
energy without entropy = -90.29937819 energy(sigma->0) = -90.28275276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.3501125E-02 (-0.1802316E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0443824 magnetization
Broyden mixing:
rms(total) = 0.50090E-02 rms(broyden)= 0.49996E-02
rms(prec ) = 0.11272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
4.0260 2.5281 2.1177 1.1243 1.1243 0.9034 0.9034 0.7576 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2874.44841565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38312187
PAW double counting = 5703.89662255 -5642.45063842
entropy T*S EENTRO = 0.02493026
eigenvalues EBANDS = -563.34230300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27794117 eV
energy without entropy = -90.30287143 energy(sigma->0) = -90.28625126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2846913E-02 (-0.5821763E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0440048 magnetization
Broyden mixing:
rms(total) = 0.42365E-02 rms(broyden)= 0.42345E-02
rms(prec ) = 0.73172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
4.6843 2.4775 2.4775 1.1653 1.1653 1.0363 1.0363 1.0184 0.7255 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.15048080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38441448
PAW double counting = 5704.25123316 -5642.80346758
entropy T*S EENTRO = 0.02494485
eigenvalues EBANDS = -562.64617343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28078808 eV
energy without entropy = -90.30573293 energy(sigma->0) = -90.28910303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2800322E-02 (-0.5705173E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0448755 magnetization
Broyden mixing:
rms(total) = 0.23342E-02 rms(broyden)= 0.23315E-02
rms(prec ) = 0.40281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
6.1305 2.7838 2.2296 1.9292 1.0258 1.0258 1.0913 1.0913 0.9361 0.7241
0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.36009866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37904625
PAW double counting = 5704.82538813 -5643.37812293
entropy T*S EENTRO = 0.02491738
eigenvalues EBANDS = -562.43345980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28358840 eV
energy without entropy = -90.30850578 energy(sigma->0) = -90.29189420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9382607E-03 (-0.1182398E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0450271 magnetization
Broyden mixing:
rms(total) = 0.20197E-02 rms(broyden)= 0.20186E-02
rms(prec ) = 0.30054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
6.3434 2.9484 2.4406 1.8606 1.2415 1.2415 1.0805 1.0805 1.0697 0.9346
0.7243 0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.28434718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36917366
PAW double counting = 5702.55766557 -5641.10998984
entropy T*S EENTRO = 0.02492892
eigenvalues EBANDS = -562.50069903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28452666 eV
energy without entropy = -90.30945559 energy(sigma->0) = -90.29283631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.6301630E-03 (-0.1156260E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0450301 magnetization
Broyden mixing:
rms(total) = 0.82718E-03 rms(broyden)= 0.82585E-03
rms(prec ) = 0.13131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
7.0782 3.5149 2.5430 1.9451 1.6577 1.0746 1.0746 1.1628 1.1628 0.9092
0.9092 0.7242 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.30679938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36861862
PAW double counting = 5705.11272987 -5643.66468338
entropy T*S EENTRO = 0.02493641
eigenvalues EBANDS = -562.47870019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28515683 eV
energy without entropy = -90.31009324 energy(sigma->0) = -90.29346896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2291145E-03 (-0.3604079E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0448153 magnetization
Broyden mixing:
rms(total) = 0.78174E-03 rms(broyden)= 0.78135E-03
rms(prec ) = 0.10326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.4664 3.8327 2.4979 2.4979 1.5945 1.1116 1.1116 1.1430 1.1430 1.0066
1.0066 0.8954 0.7237 0.7237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.32116483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36962759
PAW double counting = 5705.71002833 -5644.26254091
entropy T*S EENTRO = 0.02493309
eigenvalues EBANDS = -562.46501045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28538594 eV
energy without entropy = -90.31031904 energy(sigma->0) = -90.29369697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8142066E-04 (-0.8659138E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0447416 magnetization
Broyden mixing:
rms(total) = 0.39790E-03 rms(broyden)= 0.39779E-03
rms(prec ) = 0.55005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
7.6742 4.1829 2.5177 2.5177 1.5413 1.5413 1.1300 1.1300 1.2331 1.2331
0.7242 0.7242 0.9434 0.9434 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.30469701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36882527
PAW double counting = 5705.03109418 -5643.58344853
entropy T*S EENTRO = 0.02493026
eigenvalues EBANDS = -562.48091277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28546736 eV
energy without entropy = -90.31039762 energy(sigma->0) = -90.29377745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3901279E-04 (-0.1215991E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0447847 magnetization
Broyden mixing:
rms(total) = 0.34306E-03 rms(broyden)= 0.34260E-03
rms(prec ) = 0.44616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.8746 4.5868 2.6474 2.6474 2.1679 1.5204 1.1772 1.1772 1.1311 1.1311
1.0491 1.0491 0.7242 0.7242 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.29787875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36869149
PAW double counting = 5704.51384377 -5643.06610574
entropy T*S EENTRO = 0.02492856
eigenvalues EBANDS = -562.48772694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28550638 eV
energy without entropy = -90.31043493 energy(sigma->0) = -90.29381590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1063265E-04 (-0.2596347E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0447760 magnetization
Broyden mixing:
rms(total) = 0.26047E-03 rms(broyden)= 0.26045E-03
rms(prec ) = 0.33053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
8.0178 4.7840 2.9574 2.5407 2.1903 1.5920 1.2978 1.2978 1.1193 1.1193
1.0942 1.0942 0.7242 0.7242 0.8777 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.30297216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36910044
PAW double counting = 5704.49745245 -5643.04976212
entropy T*S EENTRO = 0.02492995
eigenvalues EBANDS = -562.48300680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28551701 eV
energy without entropy = -90.31044696 energy(sigma->0) = -90.29382699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1607269E-05 (-0.1883879E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0447760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.02359003
-Hartree energ DENC = -2875.30443433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36918938
PAW double counting = 5704.55413917 -5643.10646226
entropy T*S EENTRO = 0.02493151
eigenvalues EBANDS = -562.48162331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28551862 eV
energy without entropy = -90.31045012 energy(sigma->0) = -90.29382912
--------------------------------------------------------------------------------------------------------
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 -79.6860 2 -79.6215 3 -79.7226 4 -79.6095 5 -93.1419
6 -93.1461 7 -93.0054 8 -92.7280 9 -39.6578 10 -39.6347
11 -39.5906 12 -39.6866 13 -39.6267 14 -39.5629 15 -39.7010
16 -39.7398 17 -39.5157 18 -43.9851
E-fermi : -5.7498 XC(G=0): -2.6403 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2338 2.00000
2 -23.9884 2.00000
3 -23.6674 2.00000
4 -23.3267 2.00000
5 -14.1123 2.00000
6 -13.3808 2.00000
7 -12.5763 2.00000
8 -11.7552 2.00000
9 -10.4776 2.00000
10 -9.6296 2.00000
11 -9.4865 2.00000
12 -9.1670 2.00000
13 -8.9181 2.00000
14 -8.7562 2.00000
15 -8.4309 2.00000
16 -8.0325 2.00000
17 -7.9805 2.00000
18 -7.6050 2.00000
19 -7.3657 2.00000
20 -6.9395 2.00000
21 -6.8200 2.00000
22 -6.4439 2.00001
23 -6.2847 2.00102
24 -5.9522 2.05271
25 -5.8976 1.94555
26 -0.0045 0.00000
27 0.0978 0.00000
28 0.4056 0.00000
29 0.6266 0.00000
30 0.6804 0.00000
31 1.1913 0.00000
32 1.4447 0.00000
33 1.5331 0.00000
34 1.5904 0.00000
35 1.7681 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2343 2.00000
2 -23.9890 2.00000
3 -23.6679 2.00000
4 -23.3272 2.00000
5 -14.1125 2.00000
6 -13.3812 2.00000
7 -12.5765 2.00000
8 -11.7557 2.00000
9 -10.4776 2.00000
10 -9.6277 2.00000
11 -9.4864 2.00000
12 -9.1679 2.00000
13 -8.9247 2.00000
14 -8.7574 2.00000
15 -8.4266 2.00000
16 -8.0339 2.00000
17 -7.9826 2.00000
18 -7.6027 2.00000
19 -7.3657 2.00000
20 -6.9423 2.00000
21 -6.8211 2.00000
22 -6.4441 2.00001
23 -6.2855 2.00100
24 -5.9548 2.05512
25 -5.8984 1.94805
26 0.1002 0.00000
27 0.1631 0.00000
28 0.3832 0.00000
29 0.5527 0.00000
30 0.8784 0.00000
31 1.0244 0.00000
32 1.2261 0.00000
33 1.4478 0.00000
34 1.6063 0.00000
35 1.7947 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2343 2.00000
2 -23.9889 2.00000
3 -23.6680 2.00000
4 -23.3272 2.00000
5 -14.1124 2.00000
6 -13.3812 2.00000
7 -12.5772 2.00000
8 -11.7553 2.00000
9 -10.4743 2.00000
10 -9.6352 2.00000
11 -9.4855 2.00000
12 -9.1670 2.00000
13 -8.9171 2.00000
14 -8.7569 2.00000
15 -8.4364 2.00000
16 -8.0341 2.00000
17 -7.9799 2.00000
18 -7.6062 2.00000
19 -7.3642 2.00000
20 -6.9403 2.00000
21 -6.8191 2.00000
22 -6.4451 2.00001
23 -6.2881 2.00094
24 -5.9495 2.05001
25 -5.8977 1.94593
26 0.0122 0.00000
27 0.2702 0.00000
28 0.4957 0.00000
29 0.5233 0.00000
30 0.7513 0.00000
31 0.9282 0.00000
32 1.3829 0.00000
33 1.4943 0.00000
34 1.5457 0.00000
35 1.6368 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2343 2.00000
2 -23.9889 2.00000
3 -23.6679 2.00000
4 -23.3272 2.00000
5 -14.1125 2.00000
6 -13.3812 2.00000
7 -12.5766 2.00000
8 -11.7557 2.00000
9 -10.4779 2.00000
10 -9.6299 2.00000
11 -9.4869 2.00000
12 -9.1675 2.00000
13 -8.9185 2.00000
14 -8.7568 2.00000
15 -8.4312 2.00000
16 -8.0329 2.00000
17 -7.9809 2.00000
18 -7.6057 2.00000
19 -7.3665 2.00000
20 -6.9404 2.00000
21 -6.8208 2.00000
22 -6.4448 2.00001
23 -6.2854 2.00101
24 -5.9529 2.05338
25 -5.8984 1.94813
26 0.0183 0.00000
27 0.1060 0.00000
28 0.4777 0.00000
29 0.6511 0.00000
30 0.6987 0.00000
31 1.1002 0.00000
32 1.2772 0.00000
33 1.4130 0.00000
34 1.6708 0.00000
35 1.7002 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2342 2.00000
2 -23.9890 2.00000
3 -23.6679 2.00000
4 -23.3271 2.00000
5 -14.1123 2.00000
6 -13.3813 2.00000
7 -12.5771 2.00000
8 -11.7554 2.00000
9 -10.4741 2.00000
10 -9.6328 2.00000
11 -9.4850 2.00000
12 -9.1674 2.00000
13 -8.9231 2.00000
14 -8.7575 2.00000
15 -8.4318 2.00000
16 -8.0351 2.00000
17 -7.9815 2.00000
18 -7.6027 2.00000
19 -7.3635 2.00000
20 -6.9423 2.00000
21 -6.8197 2.00000
22 -6.4447 2.00001
23 -6.2880 2.00094
24 -5.9511 2.05163
25 -5.8977 1.94592
26 0.1205 0.00000
27 0.2225 0.00000
28 0.5842 0.00000
29 0.6466 0.00000
30 0.7005 0.00000
31 1.1392 0.00000
32 1.2092 0.00000
33 1.3177 0.00000
34 1.4297 0.00000
35 1.4820 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2342 2.00000
2 -23.9890 2.00000
3 -23.6679 2.00000
4 -23.3272 2.00000
5 -14.1124 2.00000
6 -13.3812 2.00000
7 -12.5773 2.00000
8 -11.7552 2.00000
9 -10.4743 2.00000
10 -9.6350 2.00000
11 -9.4856 2.00000
12 -9.1670 2.00000
13 -8.9170 2.00000
14 -8.7569 2.00000
15 -8.4364 2.00000
16 -8.0341 2.00000
17 -7.9797 2.00000
18 -7.6061 2.00000
19 -7.3640 2.00000
20 -6.9403 2.00000
21 -6.8195 2.00000
22 -6.4450 2.00001
23 -6.2880 2.00095
24 -5.9494 2.04993
25 -5.8978 1.94622
26 0.0287 0.00000
27 0.2255 0.00000
28 0.5316 0.00000
29 0.6554 0.00000
30 0.7947 0.00000
31 1.0564 0.00000
32 1.1428 0.00000
33 1.3748 0.00000
34 1.4901 0.00000
35 1.5739 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2342 2.00000
2 -23.9890 2.00000
3 -23.6679 2.00000
4 -23.3271 2.00000
5 -14.1125 2.00000
6 -13.3813 2.00000
7 -12.5766 2.00000
8 -11.7556 2.00000
9 -10.4776 2.00000
10 -9.6276 2.00000
11 -9.4865 2.00000
12 -9.1678 2.00000
13 -8.9246 2.00000
14 -8.7573 2.00000
15 -8.4265 2.00000
16 -8.0339 2.00000
17 -7.9826 2.00000
18 -7.6025 2.00000
19 -7.3658 2.00000
20 -6.9422 2.00000
21 -6.8215 2.00000
22 -6.4441 2.00001
23 -6.2855 2.00100
24 -5.9546 2.05488
25 -5.8986 1.94862
26 0.1016 0.00000
27 0.1587 0.00000
28 0.5068 0.00000
29 0.5493 0.00000
30 0.9473 0.00000
31 1.0137 0.00000
32 1.1979 0.00000
33 1.2742 0.00000
34 1.5587 0.00000
35 1.6661 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2338 2.00000
2 -23.9886 2.00000
3 -23.6675 2.00000
4 -23.3268 2.00000
5 -14.1122 2.00000
6 -13.3811 2.00000
7 -12.5769 2.00000
8 -11.7549 2.00000
9 -10.4738 2.00000
10 -9.6325 2.00000
11 -9.4848 2.00000
12 -9.1670 2.00000
13 -8.9228 2.00000
14 -8.7571 2.00000
15 -8.4313 2.00000
16 -8.0347 2.00000
17 -7.9808 2.00000
18 -7.6022 2.00000
19 -7.3631 2.00000
20 -6.9417 2.00000
21 -6.8196 2.00000
22 -6.4440 2.00001
23 -6.2874 2.00096
24 -5.9504 2.05090
25 -5.8974 1.94511
26 0.1371 0.00000
27 0.1899 0.00000
28 0.6160 0.00000
29 0.6751 0.00000
30 0.9107 0.00000
31 1.0912 0.00000
32 1.2025 0.00000
33 1.2788 0.00000
34 1.3078 0.00000
35 1.5154 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
13.683 -16.766 -0.009 -0.024 -0.003 0.011 0.030 0.004
-16.766 20.573 0.011 0.030 0.004 -0.014 -0.038 -0.005
-0.009 0.011 -10.244 0.014 -0.054 12.653 -0.018 0.072
-0.024 0.030 0.014 -10.232 0.043 -0.018 12.637 -0.058
-0.003 0.004 -0.054 0.043 -10.362 0.072 -0.058 12.811
0.011 -0.014 12.653 -0.018 0.072 -15.548 0.025 -0.097
0.030 -0.038 -0.018 12.637 -0.058 0.025 -15.526 0.078
0.004 -0.005 0.072 -0.058 12.811 -0.097 0.078 -15.760
total augmentation occupancy for first ion, spin component: 1
3.024 0.582 0.033 0.080 0.008 0.013 0.032 0.003
0.582 0.139 0.029 0.077 0.010 0.006 0.014 0.002
0.033 0.029 2.260 -0.030 0.114 0.276 -0.019 0.075
0.080 0.077 -0.030 2.264 -0.077 -0.019 0.265 -0.057
0.008 0.010 0.114 -0.077 2.513 0.075 -0.057 0.441
0.013 0.006 0.276 -0.019 0.075 0.038 -0.006 0.022
0.032 0.014 -0.019 0.265 -0.057 -0.006 0.036 -0.016
0.003 0.002 0.075 -0.057 0.441 0.022 -0.016 0.086
------------------------ 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 760.47164 882.47296 -737.92297 -61.81433 -35.16131 -296.07977
Hartree 1436.22154 1340.14755 98.92583 -26.72619 -35.13203 -204.86063
E(xc) -204.19306 -203.53537 -204.22238 -0.06106 0.07522 -0.27107
Local -2785.75978 -2780.72987 60.66636 83.53856 76.58967 491.37989
n-local 16.06495 15.76008 17.11755 -1.23002 -0.21957 0.61644
augment 8.00219 6.87128 6.95915 0.37753 -0.38658 0.38466
Kinetic 758.24090 728.77835 747.45695 6.43997 -5.47940 9.46636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4185674 -2.7019683 -3.4864632 0.5244642 0.2859926 0.6358860
in kB -5.4771511 -4.3290323 -5.5859322 0.8402846 0.4582109 1.0188021
external PRESSURE = -5.1307052 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.132E+03 0.775E+02 0.334E+02 -.135E+03 -.873E+02 0.146E+01 0.357E+01 0.979E+01 -.125E-04 -.374E-03 -.786E-04
-.123E+03 -.644E+02 -.746E+02 0.131E+03 0.655E+02 0.969E+02 -.746E+01 -.144E+01 -.222E+02 -.105E-03 -.759E-04 0.104E-03
0.130E+03 0.782E+02 -.963E+02 -.142E+03 -.839E+02 0.102E+03 0.126E+02 0.561E+01 -.549E+01 0.798E-04 -.290E-03 0.218E-03
0.109E+03 -.168E+03 0.679E+02 -.125E+03 0.200E+03 -.576E+02 0.156E+02 -.323E+02 -.104E+02 -.723E-04 0.232E-03 0.552E-03
0.583E+02 0.167E+03 -.137E+02 -.598E+02 -.171E+03 0.128E+02 0.174E+01 0.313E+01 0.808E+00 0.113E-03 -.949E-04 0.988E-04
-.139E+03 0.855E+02 0.607E+02 0.142E+03 -.865E+02 -.621E+02 -.303E+01 0.928E+00 0.132E+01 -.144E-03 0.283E-03 0.179E-03
0.372E+02 -.743E+02 -.142E+03 -.356E+02 0.762E+02 0.144E+03 -.162E+01 -.192E+01 -.195E+01 0.131E-04 -.872E-04 0.375E-04
-.186E+02 -.146E+03 0.540E+02 0.181E+02 0.149E+03 -.554E+02 0.858E+00 -.215E+01 0.125E+01 -.442E-04 -.385E-03 0.180E-03
-.694E+00 0.392E+02 -.342E+02 0.116E+01 -.411E+02 0.364E+02 -.481E+00 0.209E+01 -.226E+01 0.208E-04 -.141E-04 0.272E-04
0.288E+02 0.316E+02 0.331E+02 -.307E+02 -.330E+02 -.356E+02 0.176E+01 0.125E+01 0.242E+01 0.836E-04 0.204E-05 0.178E-04
-.212E+02 0.102E+02 0.490E+02 0.218E+02 -.103E+02 -.518E+02 -.668E+00 0.509E-01 0.301E+01 -.422E-04 -.261E-04 -.274E-04
-.371E+02 0.293E+02 -.186E+02 0.392E+02 -.309E+02 0.203E+02 -.210E+01 0.165E+01 -.172E+01 -.509E-04 0.267E-04 0.243E-04
0.318E+02 -.138E+02 -.401E+02 -.340E+02 0.142E+02 0.421E+02 0.233E+01 -.656E+00 -.202E+01 -.695E-05 -.126E-04 0.408E-04
-.235E+02 -.229E+02 -.381E+02 0.266E+02 0.240E+02 0.394E+02 -.289E+01 -.787E+00 -.112E+01 0.358E-04 -.190E-05 0.700E-04
-.244E+01 -.357E+02 -.248E+02 0.189E+01 0.375E+02 0.271E+02 0.580E+00 -.193E+01 -.239E+01 -.607E-04 0.175E-04 0.220E-05
0.166E+02 -.183E+02 0.361E+02 -.190E+02 0.182E+02 -.379E+02 0.244E+01 0.125E+00 0.183E+01 0.132E-04 0.308E-04 -.108E-04
-.282E+02 -.244E+02 0.259E+02 0.303E+02 0.253E+02 -.273E+02 -.233E+01 -.953E+00 0.162E+01 -.738E-04 -.131E-04 -.231E-04
-.352E-01 0.153E+02 0.979E+02 0.150E+01 -.181E+02 -.106E+03 -.137E+01 0.291E+01 0.766E+01 -.514E-05 0.191E-04 0.852E-04
-----------------------------------------------------------------------------------------------
-.174E+02 0.208E+02 0.199E+02 -.193E-13 -.355E-14 0.000E+00 0.174E+02 -.208E+02 -.199E+02 -.258E-03 -.764E-03 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67318 2.84159 4.94163 0.163459 -0.025676 0.029819
6.16191 5.05579 5.28612 0.036975 -0.260020 0.057557
2.42760 3.66319 6.18362 -0.315446 -0.030239 0.103637
1.88688 6.14580 5.14191 -0.130697 -0.075035 -0.094935
3.24729 2.37260 5.60206 0.197304 -0.041507 -0.016612
6.16865 3.49775 4.75623 -0.157771 -0.068189 -0.102448
2.27783 5.27135 6.48456 -0.049586 -0.019481 0.034600
5.78238 6.54100 4.67756 0.357518 0.329152 -0.176056
3.48295 1.37555 6.69773 -0.011338 0.204185 -0.102996
2.44510 1.79840 4.50407 -0.130686 -0.137526 -0.107762
6.49446 3.47805 3.28914 -0.040047 -0.033774 0.214132
7.15349 2.72288 5.56330 -0.057093 0.077911 -0.026744
1.17953 5.56602 7.45693 0.157899 -0.172211 -0.066459
3.60747 5.65607 7.00362 0.162469 0.264594 0.144515
5.50817 7.46651 5.81746 0.029930 -0.052435 -0.094119
4.58727 6.45876 3.78734 -0.040986 -0.006299 -0.011048
6.95476 7.03010 3.85797 -0.259952 -0.008774 0.175952
2.06194 5.78376 4.25934 0.088048 0.055322 0.038970
-----------------------------------------------------------------------------------
total drift: 0.001472 0.031775 0.005740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2855186159 eV
energy without entropy= -90.3104501243 energy(sigma->0) = -90.29382912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.984 0.004 4.219
2 1.238 2.966 0.006 4.209
3 1.233 2.981 0.004 4.219
4 1.243 2.951 0.010 4.204
5 0.670 0.955 0.312 1.937
6 0.670 0.950 0.304 1.923
7 0.675 0.959 0.304 1.939
8 0.688 0.975 0.201 1.864
9 0.150 0.001 0.000 0.151
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.149
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.668
User time (sec): 156.804
System time (sec): 0.864
Elapsed time (sec): 157.850
Maximum memory used (kb): 885504.
Average memory used (kb): N/A
Minor page faults: 174880
Major page faults: 0
Voluntary context switches: 3721