./iterations/neb0_image03_iter179_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 04:50:18
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 0.460 0.262 0.493- 6 1.63 5 1.64
2 0.530 0.493 0.373- 6 1.63 8 1.65
3 0.308 0.349 0.700- 5 1.64 7 1.65
4 0.324 0.610 0.619- 18 0.96 7 1.66
5 0.325 0.236 0.582- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.262 0.504 0.732- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.558 0.656 0.364- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.339 0.104 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.50
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.50
14 0.319 0.537 0.865- 7 1.49
15 0.433 0.725 0.326- 8 1.49
16 0.661 0.681 0.258- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.656 0.565- 4 0.96
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)
0.460122130 0.262150820 0.493437770
0.529880830 0.492840490 0.372701020
0.307663000 0.349186910 0.700172030
0.323928660 0.610118340 0.619384770
0.324875700 0.236338330 0.582499800
0.583250070 0.350169490 0.431616730
0.261946830 0.504372160 0.731788230
0.558371220 0.655596160 0.363552450
0.338605490 0.103607740 0.648567400
0.205680180 0.239579340 0.492092980
0.639562770 0.271316190 0.319398590
0.683290650 0.375271440 0.538930680
0.112809550 0.515426950 0.728775490
0.319026530 0.536591040 0.865120790
0.432503650 0.725154200 0.325911160
0.661189730 0.681092650 0.258398580
0.608433770 0.707816920 0.493923690
0.258945440 0.655888890 0.564785650
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)
0.46012213 0.26215082 0.49343777
0.52988083 0.49284049 0.37270102
0.30766300 0.34918691 0.70017203
0.32392866 0.61011834 0.61938477
0.32487570 0.23633833 0.58249980
0.58325007 0.35016949 0.43161673
0.26194683 0.50437216 0.73178823
0.55837122 0.65559616 0.36355245
0.33860549 0.10360774 0.64856740
0.20568018 0.23957934 0.49209298
0.63956277 0.27131619 0.31939859
0.68329065 0.37527144 0.53893068
0.11280955 0.51542695 0.72877549
0.31902653 0.53659104 0.86512079
0.43250365 0.72515420 0.32591116
0.66118973 0.68109265 0.25839858
0.60843377 0.70781692 0.49392369
0.25894544 0.65588889 0.56478565
position of ions in cartesian coordinates (Angst):
4.60122130 2.62150820 4.93437770
5.29880830 4.92840490 3.72701020
3.07663000 3.49186910 7.00172030
3.23928660 6.10118340 6.19384770
3.24875700 2.36338330 5.82499800
5.83250070 3.50169490 4.31616730
2.61946830 5.04372160 7.31788230
5.58371220 6.55596160 3.63552450
3.38605490 1.03607740 6.48567400
2.05680180 2.39579340 4.92092980
6.39562770 2.71316190 3.19398590
6.83290650 3.75271440 5.38930680
1.12809550 5.15426950 7.28775490
3.19026530 5.36591040 8.65120790
4.32503650 7.25154200 3.25911160
6.61189730 6.81092650 2.58398580
6.08433770 7.07816920 4.93923690
2.58945440 6.55888890 5.64785650
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3643119E+03 (-0.1432467E+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 = 877.96158649
-Hartree energ DENC = -2672.39688554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82013503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00068577
eigenvalues EBANDS = -273.79705809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.31191010 eV
energy without entropy = 364.31259587 energy(sigma->0) = 364.31213869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3641521E+03 (-0.3540959E+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 = 877.96158649
-Hartree energ DENC = -2672.39688554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82013503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384720
eigenvalues EBANDS = -637.95365769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.15984348 eV
energy without entropy = 0.15599627 energy(sigma->0) = 0.15856108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9622951E+02 (-0.9591703E+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 = 877.96158649
-Hartree energ DENC = -2672.39688554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82013503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02392282
eigenvalues EBANDS = -734.20324225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06966547 eV
energy without entropy = -96.09358829 energy(sigma->0) = -96.07763974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4195098E+01 (-0.4183669E+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 = 877.96158649
-Hartree energ DENC = -2672.39688554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82013503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02764984
eigenvalues EBANDS = -738.40206723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26476343 eV
energy without entropy = -100.29241327 energy(sigma->0) = -100.27398004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8253357E-01 (-0.8249812E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6721083 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2672.39688554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82013503
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02729588
eigenvalues EBANDS = -738.48424685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34729701 eV
energy without entropy = -100.37459289 energy(sigma->0) = -100.35639563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8626205E+01 (-0.3098437E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1102747 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2775.84394778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57380111
PAW double counting = 3103.68121150 -3042.09380677
entropy T*S EENTRO = 0.02856854
eigenvalues EBANDS = -631.66365618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72109189 eV
energy without entropy = -91.74966043 energy(sigma->0) = -91.73061474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8414255E+00 (-0.1808347E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0233394 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1344 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2802.59092071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68033019
PAW double counting = 4728.55009770 -4667.07326518
entropy T*S EENTRO = 0.02887435
eigenvalues EBANDS = -606.07152041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87966637 eV
energy without entropy = -90.90854072 energy(sigma->0) = -90.88929115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3966763E+00 (-0.5574108E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0456164 magnetization
Broyden mixing:
rms(total) = 0.16953E+00 rms(broyden)= 0.16952E+00
rms(prec ) = 0.23492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.1781 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2818.09458482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93163438
PAW double counting = 5442.81713121 -5381.34456178
entropy T*S EENTRO = 0.02587955
eigenvalues EBANDS = -591.41522626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48299003 eV
energy without entropy = -90.50886958 energy(sigma->0) = -90.49161654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9753414E-01 (-0.1285257E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0491258 magnetization
Broyden mixing:
rms(total) = 0.44604E-01 rms(broyden)= 0.44582E-01
rms(prec ) = 0.91868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.3652 1.1124 1.1124 1.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2834.24931619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95378946
PAW double counting = 5737.89647714 -5676.47842423
entropy T*S EENTRO = 0.02308697
eigenvalues EBANDS = -576.12780674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38545588 eV
energy without entropy = -90.40854286 energy(sigma->0) = -90.39315154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8089731E-02 (-0.5145221E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0394900 magnetization
Broyden mixing:
rms(total) = 0.35342E-01 rms(broyden)= 0.35326E-01
rms(prec ) = 0.62945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.0413 2.0413 0.9425 1.1375 1.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2842.27136566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29852245
PAW double counting = 5775.02536248 -5713.62119868
entropy T*S EENTRO = 0.02111483
eigenvalues EBANDS = -568.42653926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37736615 eV
energy without entropy = -90.39848098 energy(sigma->0) = -90.38440443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3610995E-02 (-0.1168456E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0445482 magnetization
Broyden mixing:
rms(total) = 0.13102E-01 rms(broyden)= 0.13091E-01
rms(prec ) = 0.37691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.6163 2.1269 1.0493 1.0493 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2843.49670106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24767186
PAW double counting = 5722.41381065 -5660.97469851
entropy T*S EENTRO = 0.02138247
eigenvalues EBANDS = -567.18918024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38097715 eV
energy without entropy = -90.40235962 energy(sigma->0) = -90.38810464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2225181E-02 (-0.5920300E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0439149 magnetization
Broyden mixing:
rms(total) = 0.13328E-01 rms(broyden)= 0.13325E-01
rms(prec ) = 0.26122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.7041 2.6420 0.9205 1.1575 1.1575 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2847.17151152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37164161
PAW double counting = 5729.25139664 -5667.80721587
entropy T*S EENTRO = 0.02028333
eigenvalues EBANDS = -563.64453420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38320233 eV
energy without entropy = -90.40348566 energy(sigma->0) = -90.38996344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3647612E-02 (-0.3885251E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0424195 magnetization
Broyden mixing:
rms(total) = 0.85298E-02 rms(broyden)= 0.85227E-02
rms(prec ) = 0.16312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
3.0312 2.5016 1.6051 0.9333 1.1234 1.1234 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2848.59492373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37786024
PAW double counting = 5715.24131479 -5653.78982745
entropy T*S EENTRO = 0.01874299
eigenvalues EBANDS = -562.23675446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38684994 eV
energy without entropy = -90.40559293 energy(sigma->0) = -90.39309760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3550347E-02 (-0.1432493E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0421606 magnetization
Broyden mixing:
rms(total) = 0.71698E-02 rms(broyden)= 0.71676E-02
rms(prec ) = 0.11420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
4.0644 2.4561 2.2531 1.1677 1.1677 0.9839 0.9163 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2849.61408167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39885477
PAW double counting = 5720.07348378 -5658.61723637
entropy T*S EENTRO = 0.01795685
eigenvalues EBANDS = -561.24611532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39040029 eV
energy without entropy = -90.40835714 energy(sigma->0) = -90.39638590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1826070E-02 (-0.3336701E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0422501 magnetization
Broyden mixing:
rms(total) = 0.37361E-02 rms(broyden)= 0.37354E-02
rms(prec ) = 0.67376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
5.3950 2.7722 2.3508 1.0538 1.0538 1.2053 1.2053 0.9321 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.11342756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40489381
PAW double counting = 5717.49673864 -5656.04080912
entropy T*S EENTRO = 0.01774222
eigenvalues EBANDS = -560.75410203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39222636 eV
energy without entropy = -90.40996858 energy(sigma->0) = -90.39814043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2306263E-02 (-0.6487153E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0426813 magnetization
Broyden mixing:
rms(total) = 0.29981E-02 rms(broyden)= 0.29949E-02
rms(prec ) = 0.44607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
5.8083 2.7671 2.3628 1.0703 1.0703 1.1804 1.1804 1.3138 1.0770 0.9281
0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.16814960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39421671
PAW double counting = 5717.43432130 -5655.97843093
entropy T*S EENTRO = 0.01773564
eigenvalues EBANDS = -560.69096343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39453262 eV
energy without entropy = -90.41226826 energy(sigma->0) = -90.40044450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5078071E-03 (-0.6126256E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0427254 magnetization
Broyden mixing:
rms(total) = 0.19166E-02 rms(broyden)= 0.19164E-02
rms(prec ) = 0.30122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
6.0832 2.8174 2.4524 1.1246 1.1246 1.2878 1.2878 1.2594 1.2594 0.9515
0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.18202778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39326043
PAW double counting = 5717.40401308 -5655.94808137
entropy T*S EENTRO = 0.01754898
eigenvalues EBANDS = -560.67649145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39504043 eV
energy without entropy = -90.41258940 energy(sigma->0) = -90.40089009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.7278896E-03 (-0.2959717E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0423867 magnetization
Broyden mixing:
rms(total) = 0.20584E-02 rms(broyden)= 0.20560E-02
rms(prec ) = 0.27685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
6.8020 3.4161 2.5169 2.1978 1.1236 1.1236 1.1369 1.1369 1.0167 1.0167
0.9214 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.19477786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39192175
PAW double counting = 5718.55719787 -5657.10162225
entropy T*S EENTRO = 0.01726365
eigenvalues EBANDS = -560.66248917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39576832 eV
energy without entropy = -90.41303197 energy(sigma->0) = -90.40152287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1528688E-03 (-0.4496305E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0425101 magnetization
Broyden mixing:
rms(total) = 0.10283E-02 rms(broyden)= 0.10282E-02
rms(prec ) = 0.14056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
7.3260 3.8463 2.6012 2.2546 1.0990 1.0990 0.9942 0.9942 1.2718 1.1355
1.1355 0.9404 0.9312 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.15912511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38931115
PAW double counting = 5718.05273061 -5656.59706423
entropy T*S EENTRO = 0.01732542
eigenvalues EBANDS = -560.69583671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39592119 eV
energy without entropy = -90.41324661 energy(sigma->0) = -90.40169633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.9379141E-04 (-0.3227220E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0425752 magnetization
Broyden mixing:
rms(total) = 0.33705E-03 rms(broyden)= 0.33558E-03
rms(prec ) = 0.56393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.5648 4.3016 2.6422 2.3654 1.7823 1.1082 1.1082 1.1556 1.1556 0.9423
0.9423 1.0531 0.9005 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.15039393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38900049
PAW double counting = 5718.23196268 -5656.77623078
entropy T*S EENTRO = 0.01733760
eigenvalues EBANDS = -560.70442874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39601498 eV
energy without entropy = -90.41335258 energy(sigma->0) = -90.40179418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7329090E-04 (-0.9518347E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0425729 magnetization
Broyden mixing:
rms(total) = 0.44890E-03 rms(broyden)= 0.44878E-03
rms(prec ) = 0.60105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
7.9128 4.6946 2.8663 2.5081 2.1481 1.0668 1.0668 1.2723 1.0006 1.0006
1.1579 1.1579 0.9526 0.9526 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.14395861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38900864
PAW double counting = 5718.01529141 -5656.55961826
entropy T*S EENTRO = 0.01732289
eigenvalues EBANDS = -560.71087202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39608827 eV
energy without entropy = -90.41341115 energy(sigma->0) = -90.40186256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2405267E-04 (-0.4463833E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0425863 magnetization
Broyden mixing:
rms(total) = 0.40804E-03 rms(broyden)= 0.40800E-03
rms(prec ) = 0.53881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
8.0127 4.8919 2.8405 2.3471 2.3471 1.1263 1.1263 1.5620 0.9961 0.9961
1.1598 1.1598 1.1069 0.9563 0.8568 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.13646364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38884786
PAW double counting = 5717.91155356 -5656.45585835
entropy T*S EENTRO = 0.01728826
eigenvalues EBANDS = -560.71821770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39611232 eV
energy without entropy = -90.41340058 energy(sigma->0) = -90.40187508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8569626E-05 (-0.8281934E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0425863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.96158649
-Hartree energ DENC = -2850.13515901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38887480
PAW double counting = 5718.01199434 -5656.55629410
entropy T*S EENTRO = 0.01722469
eigenvalues EBANDS = -560.71949931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39612089 eV
energy without entropy = -90.41334558 energy(sigma->0) = -90.40186245
--------------------------------------------------------------------------------------------------------
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 -79.6199 2 -79.5507 3 -79.6380 4 -79.7219 5 -93.0660
6 -92.9940 7 -93.0519 8 -92.6512 9 -39.5693 10 -39.5523
11 -39.5468 12 -39.5799 13 -39.6747 14 -39.6185 15 -39.7047
16 -39.5572 17 -39.5571 18 -44.1466
E-fermi : -5.7155 XC(G=0): -2.6607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2691 2.00000
2 -23.9642 2.00000
3 -23.6251 2.00000
4 -23.2843 2.00000
5 -14.0448 2.00000
6 -13.3052 2.00000
7 -12.4989 2.00000
8 -11.5238 2.00000
9 -10.4468 2.00000
10 -9.9261 2.00000
11 -9.3899 2.00000
12 -9.1793 2.00000
13 -8.9979 2.00000
14 -8.7453 2.00000
15 -8.2101 2.00000
16 -8.0479 2.00000
17 -7.8072 2.00000
18 -7.5580 2.00000
19 -7.2510 2.00000
20 -6.9200 2.00000
21 -6.6708 2.00000
22 -6.3893 2.00002
23 -6.3162 2.00018
24 -6.1017 2.01986
25 -5.8742 1.97683
26 -0.0905 0.00000
27 0.2153 0.00000
28 0.5704 0.00000
29 0.6664 0.00000
30 0.7173 0.00000
31 1.1433 0.00000
32 1.4492 0.00000
33 1.5305 0.00000
34 1.6507 0.00000
35 1.6805 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.9648 2.00000
3 -23.6256 2.00000
4 -23.2847 2.00000
5 -14.0450 2.00000
6 -13.3056 2.00000
7 -12.4993 2.00000
8 -11.5244 2.00000
9 -10.4455 2.00000
10 -9.9275 2.00000
11 -9.3918 2.00000
12 -9.1791 2.00000
13 -8.9971 2.00000
14 -8.7462 2.00000
15 -8.2108 2.00000
16 -8.0483 2.00000
17 -7.8079 2.00000
18 -7.5580 2.00000
19 -7.2527 2.00000
20 -6.9212 2.00000
21 -6.6716 2.00000
22 -6.3912 2.00002
23 -6.3175 2.00018
24 -6.0979 2.02104
25 -5.8793 1.98958
26 0.0438 0.00000
27 0.2850 0.00000
28 0.5138 0.00000
29 0.6158 0.00000
30 0.7390 0.00000
31 0.9642 0.00000
32 1.2846 0.00000
33 1.4425 0.00000
34 1.6711 0.00000
35 1.7538 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2696 2.00000
2 -23.9649 2.00000
3 -23.6256 2.00000
4 -23.2847 2.00000
5 -14.0446 2.00000
6 -13.3055 2.00000
7 -12.5003 2.00000
8 -11.5244 2.00000
9 -10.4440 2.00000
10 -9.9273 2.00000
11 -9.3928 2.00000
12 -9.1816 2.00000
13 -8.9963 2.00000
14 -8.7429 2.00000
15 -8.2108 2.00000
16 -8.0513 2.00000
17 -7.8099 2.00000
18 -7.5598 2.00000
19 -7.2503 2.00000
20 -6.9234 2.00000
21 -6.6691 2.00000
22 -6.3906 2.00002
23 -6.3121 2.00021
24 -6.1050 2.01886
25 -5.8719 1.97075
26 -0.0539 0.00000
27 0.2685 0.00000
28 0.5027 0.00000
29 0.6705 0.00000
30 0.9150 0.00000
31 1.0477 0.00000
32 1.1172 0.00000
33 1.5729 0.00000
34 1.6176 0.00000
35 1.6970 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2697 2.00000
2 -23.9648 2.00000
3 -23.6256 2.00000
4 -23.2846 2.00000
5 -14.0451 2.00000
6 -13.3053 2.00000
7 -12.4995 2.00000
8 -11.5244 2.00000
9 -10.4467 2.00000
10 -9.9266 2.00000
11 -9.3908 2.00000
12 -9.1805 2.00000
13 -8.9964 2.00000
14 -8.7474 2.00000
15 -8.2082 2.00000
16 -8.0502 2.00000
17 -7.8076 2.00000
18 -7.5588 2.00000
19 -7.2534 2.00000
20 -6.9203 2.00000
21 -6.6698 2.00000
22 -6.3901 2.00002
23 -6.3175 2.00018
24 -6.1027 2.01956
25 -5.8750 1.97877
26 -0.0475 0.00000
27 0.2341 0.00000
28 0.5283 0.00000
29 0.6947 0.00000
30 0.7606 0.00000
31 1.0895 0.00000
32 1.2808 0.00000
33 1.5141 0.00000
34 1.5222 0.00000
35 1.7502 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2696 2.00000
2 -23.9648 2.00000
3 -23.6255 2.00000
4 -23.2847 2.00000
5 -14.0447 2.00000
6 -13.3054 2.00000
7 -12.5003 2.00000
8 -11.5247 2.00000
9 -10.4424 2.00000
10 -9.9281 2.00000
11 -9.3943 2.00000
12 -9.1809 2.00000
13 -8.9950 2.00000
14 -8.7434 2.00000
15 -8.2110 2.00000
16 -8.0512 2.00000
17 -7.8101 2.00000
18 -7.5592 2.00000
19 -7.2511 2.00000
20 -6.9238 2.00000
21 -6.6690 2.00000
22 -6.3913 2.00002
23 -6.3129 2.00020
24 -6.1004 2.02025
25 -5.8762 1.98200
26 0.0627 0.00000
27 0.3142 0.00000
28 0.5514 0.00000
29 0.6240 0.00000
30 0.8193 0.00000
31 1.0237 0.00000
32 1.1746 0.00000
33 1.3618 0.00000
34 1.4590 0.00000
35 1.6755 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.9647 2.00000
3 -23.6256 2.00000
4 -23.2847 2.00000
5 -14.0447 2.00000
6 -13.3052 2.00000
7 -12.5005 2.00000
8 -11.5245 2.00000
9 -10.4435 2.00000
10 -9.9274 2.00000
11 -9.3933 2.00000
12 -9.1824 2.00000
13 -8.9941 2.00000
14 -8.7445 2.00000
15 -8.2083 2.00000
16 -8.0531 2.00000
17 -7.8095 2.00000
18 -7.5600 2.00000
19 -7.2519 2.00000
20 -6.9228 2.00000
21 -6.6674 2.00000
22 -6.3907 2.00002
23 -6.3128 2.00020
24 -6.1053 2.01879
25 -5.8718 1.97043
26 -0.0451 0.00000
27 0.2766 0.00000
28 0.5738 0.00000
29 0.6989 0.00000
30 0.8409 0.00000
31 1.0588 0.00000
32 1.2634 0.00000
33 1.3759 0.00000
34 1.5503 0.00000
35 1.6502 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2695 2.00000
2 -23.9648 2.00000
3 -23.6255 2.00000
4 -23.2847 2.00000
5 -14.0451 2.00000
6 -13.3053 2.00000
7 -12.4996 2.00000
8 -11.5244 2.00000
9 -10.4452 2.00000
10 -9.9274 2.00000
11 -9.3921 2.00000
12 -9.1798 2.00000
13 -8.9952 2.00000
14 -8.7477 2.00000
15 -8.2083 2.00000
16 -8.0501 2.00000
17 -7.8076 2.00000
18 -7.5581 2.00000
19 -7.2543 2.00000
20 -6.9207 2.00000
21 -6.6700 2.00000
22 -6.3913 2.00002
23 -6.3182 2.00017
24 -6.0979 2.02104
25 -5.8794 1.98972
26 0.0462 0.00000
27 0.2950 0.00000
28 0.5627 0.00000
29 0.6551 0.00000
30 0.8154 0.00000
31 1.0251 0.00000
32 1.2412 0.00000
33 1.3756 0.00000
34 1.4782 0.00000
35 1.6747 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2691 2.00000
2 -23.9644 2.00000
3 -23.6252 2.00000
4 -23.2843 2.00000
5 -14.0446 2.00000
6 -13.3049 2.00000
7 -12.5003 2.00000
8 -11.5242 2.00000
9 -10.4418 2.00000
10 -9.9280 2.00000
11 -9.3943 2.00000
12 -9.1813 2.00000
13 -8.9927 2.00000
14 -8.7444 2.00000
15 -8.2080 2.00000
16 -8.0525 2.00000
17 -7.8094 2.00000
18 -7.5586 2.00000
19 -7.2524 2.00000
20 -6.9226 2.00000
21 -6.6669 2.00000
22 -6.3911 2.00002
23 -6.3131 2.00020
24 -6.1000 2.02036
25 -5.8756 1.98049
26 0.0567 0.00000
27 0.3159 0.00000
28 0.5800 0.00000
29 0.6534 0.00000
30 0.9157 0.00000
31 1.0869 0.00000
32 1.2097 0.00000
33 1.3654 0.00000
34 1.4040 0.00000
35 1.6919 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
13.672 -16.751 -0.031 -0.013 0.006 0.039 0.016 -0.007
-16.751 20.553 0.039 0.017 -0.007 -0.050 -0.021 0.009
-0.031 0.039 -10.235 0.026 -0.049 12.640 -0.035 0.066
-0.013 0.017 0.026 -10.243 0.067 -0.035 12.651 -0.090
0.006 -0.007 -0.049 0.067 -10.319 0.066 -0.090 12.753
0.039 -0.050 12.640 -0.035 0.066 -15.529 0.047 -0.088
0.016 -0.021 -0.035 12.651 -0.090 0.047 -15.544 0.121
-0.007 0.009 0.066 -0.090 12.753 -0.088 0.121 -15.680
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.107 0.044 -0.018 0.043 0.018 -0.007
0.582 0.140 0.099 0.042 -0.019 0.019 0.008 -0.003
0.107 0.099 2.282 -0.054 0.099 0.285 -0.036 0.067
0.044 0.042 -0.054 2.309 -0.136 -0.036 0.298 -0.092
-0.018 -0.019 0.099 -0.136 2.452 0.067 -0.092 0.400
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ 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 -85.09727 924.18392 38.87284 27.19248 -155.93508 -613.31118
Hartree 672.97185 1370.32484 806.84790 16.37104 -76.92417 -457.67488
E(xc) -204.20730 -203.57203 -204.33006 0.00178 -0.26163 -0.24862
Local -1169.58225 -2851.44368 -1432.68947 -47.19921 219.58750 1066.15205
n-local 15.51526 16.68947 16.95332 -0.52784 -0.27376 0.71344
augment 7.50363 6.66511 7.60012 0.35928 0.72453 -0.11731
Kinetic 752.38968 726.47693 756.35427 3.56427 13.18045 4.51281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9733601 -3.1423839 -2.8580186 -0.2381972 0.0978319 0.0263180
in kB -4.7638501 -5.0346563 -4.5790526 -0.3816341 0.1567441 0.0421660
external PRESSURE = -4.7925197 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
-----------------------------------------------------------------------------------------------
-.411E+02 0.159E+03 0.517E+02 0.434E+02 -.172E+03 -.570E+02 -.244E+01 0.126E+02 0.538E+01 -.683E-03 -.413E-03 0.358E-03
-.149E+02 -.422E+02 0.130E+03 -.118E+01 0.390E+02 -.140E+03 0.161E+02 0.339E+01 0.995E+01 -.289E-03 0.550E-03 -.108E-03
0.493E+02 0.828E+02 -.162E+03 -.435E+02 -.905E+02 0.179E+03 -.585E+01 0.803E+01 -.173E+02 -.111E-02 0.124E-02 0.806E-04
-.125E+02 -.158E+03 -.787E+01 0.513E+02 0.159E+03 0.982E+01 -.387E+02 -.158E+01 -.167E+01 -.174E-02 0.551E-03 0.112E-02
0.981E+02 0.145E+03 0.688E+01 -.101E+03 -.148E+03 -.719E+01 0.252E+01 0.240E+01 0.161E+00 -.880E-04 -.899E-03 -.992E-03
-.158E+03 0.643E+02 0.332E+02 0.161E+03 -.650E+02 -.335E+02 -.378E+01 0.526E+00 0.328E+00 -.811E-03 0.247E-03 0.177E-03
0.967E+02 -.554E+02 -.135E+03 -.989E+02 0.572E+02 0.137E+03 0.226E+01 -.187E+01 -.213E+01 -.121E-02 0.194E-02 0.993E-03
-.487E+02 -.141E+03 0.488E+02 0.499E+02 0.145E+03 -.488E+02 -.117E+01 -.365E+01 0.100E+00 -.493E-03 -.217E-03 0.753E-04
0.441E+01 0.457E+02 -.203E+02 -.411E+01 -.484E+02 0.217E+02 -.301E+00 0.283E+01 -.141E+01 -.115E-03 -.120E-03 0.440E-04
0.440E+02 0.155E+02 0.272E+02 -.464E+02 -.155E+02 -.290E+02 0.247E+01 -.526E-01 0.188E+01 -.508E-04 0.285E-04 0.453E-04
-.294E+02 0.284E+02 0.363E+02 0.307E+02 -.301E+02 -.388E+02 -.120E+01 0.170E+01 0.244E+01 -.568E-04 0.383E-04 -.274E-04
-.451E+02 0.112E+01 -.269E+02 0.473E+02 -.594E+00 0.292E+02 -.211E+01 -.521E+00 -.228E+01 0.551E-04 0.688E-04 0.151E-03
0.495E+02 -.831E+01 -.125E+02 -.525E+02 0.850E+01 0.125E+02 0.309E+01 -.217E+00 0.420E-01 0.109E-03 0.143E-03 0.743E-04
-.642E+01 -.149E+02 -.472E+02 0.765E+01 0.156E+02 0.500E+02 -.124E+01 -.687E+00 -.288E+01 -.169E-03 0.128E-03 -.276E-04
0.239E+02 -.302E+02 0.210E+02 -.266E+02 0.316E+02 -.218E+02 0.263E+01 -.148E+01 0.805E+00 -.158E-03 -.584E-05 -.909E-06
-.296E+02 -.184E+02 0.301E+02 0.317E+02 0.190E+02 -.323E+02 -.213E+01 -.530E+00 0.218E+01 -.478E-04 -.313E-04 -.600E-04
-.243E+02 -.283E+02 -.238E+02 0.253E+02 0.294E+02 0.265E+02 -.102E+01 -.109E+01 -.274E+01 -.802E-04 0.472E-05 0.104E-03
0.690E+02 -.612E+02 0.525E+02 -.747E+02 0.655E+02 -.576E+02 0.554E+01 -.416E+01 0.491E+01 -.274E-03 0.623E-04 0.983E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.157E+02 0.229E+01 0.000E+00 0.426E-13 0.355E-13 -.253E+02 0.157E+02 -.229E+01 -.722E-02 0.332E-02 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60122 2.62151 4.93438 -0.150946 -0.044939 0.047717
5.29881 4.92840 3.72701 -0.041235 0.251516 -0.096858
3.07663 3.49187 7.00172 -0.037027 0.249050 0.052910
3.23929 6.10118 6.19385 0.136746 -0.203145 0.280428
3.24876 2.36338 5.82500 0.008585 -0.132706 -0.144548
5.83250 3.50169 4.31617 -0.007767 -0.108558 0.020358
2.61947 5.04372 7.31788 0.010179 -0.060025 0.018917
5.58371 6.55596 3.63552 0.076681 -0.134370 0.074775
3.38605 1.03608 6.48567 0.000393 0.063877 -0.010663
2.05680 2.39579 4.92093 0.092325 0.019967 0.026416
6.39563 2.71316 3.19399 0.071179 -0.045938 -0.036906
6.83291 3.75271 5.38931 0.058622 0.006415 0.036886
1.12810 5.15427 7.28775 0.037634 -0.033550 0.024058
3.19027 5.36591 8.65121 -0.009230 0.020287 -0.046122
4.32504 7.25154 3.25911 -0.089705 -0.011433 -0.004195
6.61190 6.81093 2.58399 -0.000204 0.014279 -0.029024
6.08434 7.07817 4.93924 0.006497 0.007110 0.006652
2.58945 6.55889 5.64786 -0.162727 0.142163 -0.220801
-----------------------------------------------------------------------------------
total drift: -0.000026 0.011253 -0.001295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3961208900 eV
energy without entropy= -90.4133455845 energy(sigma->0) = -90.40186245
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.221
2 1.234 2.974 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.245 2.946 0.011 4.202
5 0.670 0.955 0.309 1.934
6 0.670 0.964 0.316 1.950
7 0.674 0.956 0.294 1.925
8 0.687 0.976 0.201 1.864
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.433
User time (sec): 160.509
System time (sec): 0.924
Elapsed time (sec): 161.570
Maximum memory used (kb): 893912.
Average memory used (kb): N/A
Minor page faults: 168788
Major page faults: 0
Voluntary context switches: 4019