iterations/neb0_image04_iter174_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 04:36:15
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 0.466 0.251 0.488- 6 1.64 5 1.65
2 0.541 0.498 0.413- 6 1.63 8 1.64
3 0.297 0.351 0.678- 5 1.63 7 1.64
4 0.292 0.591 0.568- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.592 0.347 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.256 0.508 0.706- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.558 0.661 0.398- 15 1.47 17 1.48 16 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.472- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.691 0.344 0.553- 6 1.49
13 0.111 0.518 0.740- 7 1.50
14 0.342 0.555 0.819- 7 1.49
15 0.431 0.733 0.418- 8 1.47
16 0.609 0.691 0.262- 8 1.49
17 0.654 0.711 0.500- 8 1.48
18 0.243 0.667 0.534- 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)
0.466272890 0.250548550 0.488160580
0.540653150 0.498401640 0.413166820
0.296844590 0.351012750 0.677585320
0.292352710 0.590923530 0.567995060
0.325709840 0.230153170 0.571336910
0.591565970 0.346822190 0.442678920
0.256391050 0.507500150 0.706216030
0.558169600 0.661200370 0.398448530
0.338788470 0.105563660 0.651516850
0.215060930 0.219459680 0.471646250
0.648044090 0.291415320 0.316711990
0.691362660 0.344456070 0.553283990
0.110964050 0.517907980 0.739707380
0.341526540 0.554852420 0.819003120
0.431022560 0.732871620 0.417816620
0.608613660 0.691266110 0.261704880
0.653756950 0.711254080 0.500365270
0.242986340 0.666908580 0.533713560
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)
0.46627289 0.25054855 0.48816058
0.54065315 0.49840164 0.41316682
0.29684459 0.35101275 0.67758532
0.29235271 0.59092353 0.56799506
0.32570984 0.23015317 0.57133691
0.59156597 0.34682219 0.44267892
0.25639105 0.50750015 0.70621603
0.55816960 0.66120037 0.39844853
0.33878847 0.10556366 0.65151685
0.21506093 0.21945968 0.47164625
0.64804409 0.29141532 0.31671199
0.69136266 0.34445607 0.55328399
0.11096405 0.51790798 0.73970738
0.34152654 0.55485242 0.81900312
0.43102256 0.73287162 0.41781662
0.60861366 0.69126611 0.26170488
0.65375695 0.71125408 0.50036527
0.24298634 0.66690858 0.53371356
position of ions in cartesian coordinates (Angst):
4.66272890 2.50548550 4.88160580
5.40653150 4.98401640 4.13166820
2.96844590 3.51012750 6.77585320
2.92352710 5.90923530 5.67995060
3.25709840 2.30153170 5.71336910
5.91565970 3.46822190 4.42678920
2.56391050 5.07500150 7.06216030
5.58169600 6.61200370 3.98448530
3.38788470 1.05563660 6.51516850
2.15060930 2.19459680 4.71646250
6.48044090 2.91415320 3.16711990
6.91362660 3.44456070 5.53283990
1.10964050 5.17907980 7.39707380
3.41526540 5.54852420 8.19003120
4.31022560 7.32871620 4.17816620
6.08613660 6.91266110 2.61704880
6.53756950 7.11254080 5.00365270
2.42986340 6.66908580 5.33713560
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3635794E+03 (-0.1435655E+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 = 945.74379349
-Hartree energ DENC = -2739.03576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93103834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00220922
eigenvalues EBANDS = -275.78667196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.57942677 eV
energy without entropy = 363.57721755 energy(sigma->0) = 363.57869036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625158E+03 (-0.3496563E+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 = 945.74379349
-Hartree energ DENC = -2739.03576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93103834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00314763
eigenvalues EBANDS = -638.30337192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.06366522 eV
energy without entropy = 1.06051758 energy(sigma->0) = 1.06261601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9713874E+02 (-0.9683899E+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 = 945.74379349
-Hartree energ DENC = -2739.03576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93103834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02259773
eigenvalues EBANDS = -735.46155735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07507012 eV
energy without entropy = -96.09766785 energy(sigma->0) = -96.08260270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4173410E+01 (-0.4163429E+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 = 945.74379349
-Hartree energ DENC = -2739.03576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93103834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734197
eigenvalues EBANDS = -739.63971112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24847965 eV
energy without entropy = -100.27582162 energy(sigma->0) = -100.25759364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7875454E-01 (-0.7872014E-01)
number of electron 50.0000118 magnetization
augmentation part 2.6853587 magnetization
Broyden mixing:
rms(total) = 0.22345E+01 rms(broyden)= 0.22335E+01
rms(prec ) = 0.27482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2739.03576031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93103834
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02712673
eigenvalues EBANDS = -739.71825042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32723419 eV
energy without entropy = -100.35436092 energy(sigma->0) = -100.33627644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8702469E+01 (-0.3100396E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1214396 magnetization
Broyden mixing:
rms(total) = 0.11654E+01 rms(broyden)= 0.11650E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2843.23284066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67720073
PAW double counting = 3116.28119181 -3054.72059805
entropy T*S EENTRO = 0.02552093
eigenvalues EBANDS = -632.03418424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62476480 eV
energy without entropy = -91.65028573 energy(sigma->0) = -91.63327177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8672732E+00 (-0.1765673E+00)
number of electron 50.0000099 magnetization
augmentation part 2.0377116 magnetization
Broyden mixing:
rms(total) = 0.48313E+00 rms(broyden)= 0.48306E+00
rms(prec ) = 0.59346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1287 1.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2870.26042866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78858423
PAW double counting = 4743.33348436 -4681.89811379
entropy T*S EENTRO = 0.02642927
eigenvalues EBANDS = -606.12639164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75749155 eV
energy without entropy = -90.78392082 energy(sigma->0) = -90.76630130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4099956E+00 (-0.5710827E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0583385 magnetization
Broyden mixing:
rms(total) = 0.16520E+00 rms(broyden)= 0.16517E+00
rms(prec ) = 0.23201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.1698 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2886.60207595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08582502
PAW double counting = 5486.95190346 -5425.53308427
entropy T*S EENTRO = 0.02476846
eigenvalues EBANDS = -590.65377737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34749596 eV
energy without entropy = -90.37226442 energy(sigma->0) = -90.35575211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9304902E-01 (-0.1255990E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0625108 magnetization
Broyden mixing:
rms(total) = 0.47879E-01 rms(broyden)= 0.47840E-01
rms(prec ) = 0.96932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2779 1.1464 1.1464 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2902.29674065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05796183
PAW double counting = 5778.68958385 -5717.32317479
entropy T*S EENTRO = 0.02652810
eigenvalues EBANDS = -575.78754996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25444694 eV
energy without entropy = -90.28097504 energy(sigma->0) = -90.26328964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9728271E-02 (-0.3374144E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0554083 magnetization
Broyden mixing:
rms(total) = 0.34167E-01 rms(broyden)= 0.34155E-01
rms(prec ) = 0.68668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.2124 1.6258 0.8904 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2908.46962390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32807252
PAW double counting = 5810.87662589 -5749.52260431
entropy T*S EENTRO = 0.02616449
eigenvalues EBANDS = -569.86229805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24471867 eV
energy without entropy = -90.27088316 energy(sigma->0) = -90.25344016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2351170E-02 (-0.1065125E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0551421 magnetization
Broyden mixing:
rms(total) = 0.23730E-01 rms(broyden)= 0.23687E-01
rms(prec ) = 0.50697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
2.3614 2.3614 1.0544 1.0544 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2912.09329848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40276039
PAW double counting = 5784.55406364 -5723.17622042
entropy T*S EENTRO = 0.02468776
eigenvalues EBANDS = -566.33800742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24706984 eV
energy without entropy = -90.27175759 energy(sigma->0) = -90.25529909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1501813E-02 (-0.3682036E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0541293 magnetization
Broyden mixing:
rms(total) = 0.11613E-01 rms(broyden)= 0.11580E-01
rms(prec ) = 0.28215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.6142 2.6142 1.1810 1.1810 0.9797 0.8137 0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2915.50698909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50358241
PAW double counting = 5777.56660161 -5716.17960801
entropy T*S EENTRO = 0.02597752
eigenvalues EBANDS = -563.03708077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24857165 eV
energy without entropy = -90.27454917 energy(sigma->0) = -90.25723082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4384801E-02 (-0.3007464E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0562634 magnetization
Broyden mixing:
rms(total) = 0.96361E-02 rms(broyden)= 0.96335E-02
rms(prec ) = 0.18725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
3.0220 2.4952 1.6763 1.1346 1.1346 0.9429 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2916.98639782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49837143
PAW double counting = 5755.60881304 -5694.20233557
entropy T*S EENTRO = 0.02546961
eigenvalues EBANDS = -561.57582183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25295645 eV
energy without entropy = -90.27842606 energy(sigma->0) = -90.26144632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3439611E-02 (-0.8078971E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0554612 magnetization
Broyden mixing:
rms(total) = 0.41732E-02 rms(broyden)= 0.41695E-02
rms(prec ) = 0.10027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
4.6527 2.6571 2.1645 1.1410 1.1410 1.1065 0.9541 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2918.49759204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53483060
PAW double counting = 5758.57925225 -5697.17402268
entropy T*S EENTRO = 0.02569598
eigenvalues EBANDS = -560.10350485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25639606 eV
energy without entropy = -90.28209204 energy(sigma->0) = -90.26496139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3165617E-02 (-0.6957706E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0544338 magnetization
Broyden mixing:
rms(total) = 0.33603E-02 rms(broyden)= 0.33585E-02
rms(prec ) = 0.60443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
4.9832 2.6567 2.3014 1.1610 1.1610 1.0858 1.0858 0.9538 0.7848 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.21545927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53595042
PAW double counting = 5755.88578957 -5694.48094842
entropy T*S EENTRO = 0.02562796
eigenvalues EBANDS = -559.38946662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25956168 eV
energy without entropy = -90.28518963 energy(sigma->0) = -90.26810433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1860964E-02 (-0.2310313E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0549913 magnetization
Broyden mixing:
rms(total) = 0.18983E-02 rms(broyden)= 0.18964E-02
rms(prec ) = 0.37528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
6.0970 2.8934 2.5058 1.8759 1.1346 1.1346 0.7903 0.7903 1.0340 1.0340
0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.29791072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53150495
PAW double counting = 5755.92423167 -5694.51845605
entropy T*S EENTRO = 0.02574511
eigenvalues EBANDS = -559.30548229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26142264 eV
energy without entropy = -90.28716775 energy(sigma->0) = -90.27000435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1256793E-02 (-0.1963126E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0553450 magnetization
Broyden mixing:
rms(total) = 0.22181E-02 rms(broyden)= 0.22172E-02
rms(prec ) = 0.30280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
6.1200 2.8708 2.4288 2.0684 1.1211 1.1211 0.9840 0.9840 0.7890 0.7890
0.9342 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.25779244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52357068
PAW double counting = 5755.46695680 -5694.06142407
entropy T*S EENTRO = 0.02565697
eigenvalues EBANDS = -559.33859207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26267943 eV
energy without entropy = -90.28833640 energy(sigma->0) = -90.27123176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3615175E-03 (-0.1093876E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0550449 magnetization
Broyden mixing:
rms(total) = 0.11579E-02 rms(broyden)= 0.11558E-02
rms(prec ) = 0.16998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
6.8441 3.5842 2.4476 2.4476 1.1163 1.1163 0.7924 0.7924 1.2514 1.1048
1.1048 0.8256 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.27841253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52380740
PAW double counting = 5756.58176902 -5695.17670121
entropy T*S EENTRO = 0.02561703
eigenvalues EBANDS = -559.31806535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26304095 eV
energy without entropy = -90.28865799 energy(sigma->0) = -90.27157996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2107500E-03 (-0.4053200E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0549161 magnetization
Broyden mixing:
rms(total) = 0.13371E-02 rms(broyden)= 0.13368E-02
rms(prec ) = 0.17275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.0207 3.8037 2.4906 2.4906 1.5153 1.1013 1.1013 1.0394 1.0394 0.8860
0.7855 0.7855 0.7281 0.7281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.27984965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52363055
PAW double counting = 5757.37177834 -5695.96666538
entropy T*S EENTRO = 0.02562981
eigenvalues EBANDS = -559.31672005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26325170 eV
energy without entropy = -90.28888151 energy(sigma->0) = -90.27179497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5181190E-04 (-0.4618679E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0548669 magnetization
Broyden mixing:
rms(total) = 0.95818E-03 rms(broyden)= 0.95813E-03
rms(prec ) = 0.12330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.5279 4.3053 2.5676 2.5676 1.7420 1.7420 1.0386 1.0386 1.1150 1.1150
0.7904 0.7904 0.9200 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.28505269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52418631
PAW double counting = 5757.36184409 -5695.95675473
entropy T*S EENTRO = 0.02563699
eigenvalues EBANDS = -559.31210818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26330351 eV
energy without entropy = -90.28894051 energy(sigma->0) = -90.27184918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.8644950E-04 (-0.3593747E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0550253 magnetization
Broyden mixing:
rms(total) = 0.52823E-03 rms(broyden)= 0.52676E-03
rms(prec ) = 0.69173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.6540 4.5175 2.6390 2.6390 2.0508 1.5010 1.0347 1.0347 1.0902 1.0902
0.7912 0.7912 0.9663 0.9663 0.8943 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.25746019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52318558
PAW double counting = 5755.94130024 -5694.53587628
entropy T*S EENTRO = 0.02565416
eigenvalues EBANDS = -559.33913815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26338996 eV
energy without entropy = -90.28904412 energy(sigma->0) = -90.27194135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1009874E-04 (-0.4207705E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0550061 magnetization
Broyden mixing:
rms(total) = 0.34887E-03 rms(broyden)= 0.34884E-03
rms(prec ) = 0.43241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
7.6987 4.6645 2.8024 2.4641 2.0623 1.0967 1.0967 1.3907 0.7910 0.7910
1.0753 1.0753 1.0444 1.0444 0.9115 0.9115 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.27321090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52412162
PAW double counting = 5756.24510378 -5694.83991611
entropy T*S EENTRO = 0.02564831
eigenvalues EBANDS = -559.32409145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26340006 eV
energy without entropy = -90.28904837 energy(sigma->0) = -90.27194950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3608922E-05 (-0.3323544E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0550061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 945.74379349
-Hartree energ DENC = -2919.27753250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52433781
PAW double counting = 5756.42188955 -5695.01677620
entropy T*S EENTRO = 0.02565291
eigenvalues EBANDS = -559.31991993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26340367 eV
energy without entropy = -90.28905658 energy(sigma->0) = -90.27195464
--------------------------------------------------------------------------------------------------------
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 -79.6124 2 -79.6286 3 -79.5978 4 -79.5265 5 -93.0641
6 -93.0613 7 -92.9381 8 -92.6090 9 -39.5829 10 -39.6024
11 -39.6036 12 -39.6341 13 -39.4653 14 -39.3905 15 -39.6593
16 -39.5577 17 -39.6037 18 -43.9625
E-fermi : -5.6875 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1532 2.00000
2 -23.8950 2.00000
3 -23.6040 2.00000
4 -23.2638 2.00000
5 -14.0866 2.00000
6 -13.4381 2.00000
7 -12.5860 2.00000
8 -11.5224 2.00000
9 -10.4430 2.00000
10 -9.8351 2.00000
11 -9.3344 2.00000
12 -9.2578 2.00000
13 -8.8393 2.00000
14 -8.7263 2.00000
15 -8.3656 2.00000
16 -8.0567 2.00000
17 -7.8169 2.00000
18 -7.2488 2.00000
19 -7.1787 2.00000
20 -6.9993 2.00000
21 -6.6950 2.00000
22 -6.3880 2.00001
23 -6.1856 2.00242
24 -5.8952 2.05734
25 -5.8328 1.93762
26 -0.0514 0.00000
27 0.2134 0.00000
28 0.5164 0.00000
29 0.6550 0.00000
30 0.9408 0.00000
31 1.1836 0.00000
32 1.4029 0.00000
33 1.5219 0.00000
34 1.6060 0.00000
35 1.7923 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.8954 2.00000
3 -23.6043 2.00000
4 -23.2644 2.00000
5 -14.0868 2.00000
6 -13.4384 2.00000
7 -12.5864 2.00000
8 -11.5232 2.00000
9 -10.4419 2.00000
10 -9.8356 2.00000
11 -9.3378 2.00000
12 -9.2576 2.00000
13 -8.8389 2.00000
14 -8.7258 2.00000
15 -8.3660 2.00000
16 -8.0578 2.00000
17 -7.8177 2.00000
18 -7.2489 2.00000
19 -7.1792 2.00000
20 -7.0013 2.00000
21 -6.6956 2.00000
22 -6.3901 2.00001
23 -6.1864 2.00238
24 -5.8919 2.05450
25 -5.8382 1.95433
26 0.1318 0.00000
27 0.2761 0.00000
28 0.5000 0.00000
29 0.5868 0.00000
30 0.8745 0.00000
31 1.0195 0.00000
32 1.3241 0.00000
33 1.4152 0.00000
34 1.6243 0.00000
35 1.7161 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1536 2.00000
2 -23.8953 2.00000
3 -23.6044 2.00000
4 -23.2645 2.00000
5 -14.0863 2.00000
6 -13.4384 2.00000
7 -12.5880 2.00000
8 -11.5232 2.00000
9 -10.4383 2.00000
10 -9.8380 2.00000
11 -9.3369 2.00000
12 -9.2613 2.00000
13 -8.8392 2.00000
14 -8.7213 2.00000
15 -8.3673 2.00000
16 -8.0589 2.00000
17 -7.8212 2.00000
18 -7.2465 2.00000
19 -7.1797 2.00000
20 -7.0007 2.00000
21 -6.6949 2.00000
22 -6.3851 2.00001
23 -6.1893 2.00222
24 -5.8965 2.05842
25 -5.8297 1.92747
26 0.0122 0.00000
27 0.2743 0.00000
28 0.4869 0.00000
29 0.6865 0.00000
30 0.9210 0.00000
31 1.0533 0.00000
32 1.1584 0.00000
33 1.5746 0.00000
34 1.6914 0.00000
35 1.7759 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.8954 2.00000
3 -23.6044 2.00000
4 -23.2645 2.00000
5 -14.0868 2.00000
6 -13.4383 2.00000
7 -12.5864 2.00000
8 -11.5232 2.00000
9 -10.4429 2.00000
10 -9.8357 2.00000
11 -9.3347 2.00000
12 -9.2586 2.00000
13 -8.8394 2.00000
14 -8.7268 2.00000
15 -8.3656 2.00000
16 -8.0585 2.00000
17 -7.8172 2.00000
18 -7.2492 2.00000
19 -7.1794 2.00000
20 -7.0003 2.00000
21 -6.6957 2.00000
22 -6.3882 2.00001
23 -6.1866 2.00236
24 -5.8956 2.05768
25 -5.8342 1.94194
26 0.0055 0.00000
27 0.2364 0.00000
28 0.5610 0.00000
29 0.7006 0.00000
30 0.7438 0.00000
31 1.2588 0.00000
32 1.3247 0.00000
33 1.4616 0.00000
34 1.5910 0.00000
35 1.6910 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1536 2.00000
2 -23.8954 2.00000
3 -23.6043 2.00000
4 -23.2645 2.00000
5 -14.0863 2.00000
6 -13.4384 2.00000
7 -12.5879 2.00000
8 -11.5233 2.00000
9 -10.4369 2.00000
10 -9.8381 2.00000
11 -9.3398 2.00000
12 -9.2606 2.00000
13 -8.8384 2.00000
14 -8.7200 2.00000
15 -8.3672 2.00000
16 -8.0593 2.00000
17 -7.8215 2.00000
18 -7.2459 2.00000
19 -7.1796 2.00000
20 -7.0019 2.00000
21 -6.6948 2.00000
22 -6.3866 2.00001
23 -6.1893 2.00222
24 -5.8926 2.05514
25 -5.8340 1.94156
26 0.1888 0.00000
27 0.3239 0.00000
28 0.5315 0.00000
29 0.5992 0.00000
30 0.8238 0.00000
31 1.0519 0.00000
32 1.1952 0.00000
33 1.3856 0.00000
34 1.4497 0.00000
35 1.7229 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1536 2.00000
2 -23.8954 2.00000
3 -23.6043 2.00000
4 -23.2646 2.00000
5 -14.0863 2.00000
6 -13.4383 2.00000
7 -12.5879 2.00000
8 -11.5231 2.00000
9 -10.4379 2.00000
10 -9.8382 2.00000
11 -9.3368 2.00000
12 -9.2618 2.00000
13 -8.8389 2.00000
14 -8.7211 2.00000
15 -8.3667 2.00000
16 -8.0601 2.00000
17 -7.8211 2.00000
18 -7.2462 2.00000
19 -7.1794 2.00000
20 -7.0008 2.00000
21 -6.6947 2.00000
22 -6.3847 2.00001
23 -6.1899 2.00219
24 -5.8963 2.05822
25 -5.8305 1.93015
26 0.0310 0.00000
27 0.3048 0.00000
28 0.5510 0.00000
29 0.6950 0.00000
30 0.8853 0.00000
31 1.0004 0.00000
32 1.3190 0.00000
33 1.4595 0.00000
34 1.5357 0.00000
35 1.6382 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1538 2.00000
2 -23.8955 2.00000
3 -23.6042 2.00000
4 -23.2645 2.00000
5 -14.0868 2.00000
6 -13.4384 2.00000
7 -12.5864 2.00000
8 -11.5233 2.00000
9 -10.4415 2.00000
10 -9.8358 2.00000
11 -9.3377 2.00000
12 -9.2580 2.00000
13 -8.8385 2.00000
14 -8.7255 2.00000
15 -8.3656 2.00000
16 -8.0589 2.00000
17 -7.8176 2.00000
18 -7.2483 2.00000
19 -7.1792 2.00000
20 -7.0016 2.00000
21 -6.6954 2.00000
22 -6.3896 2.00001
23 -6.1866 2.00236
24 -5.8915 2.05417
25 -5.8388 1.95624
26 0.1244 0.00000
27 0.3140 0.00000
28 0.5597 0.00000
29 0.7035 0.00000
30 0.8940 0.00000
31 0.9913 0.00000
32 1.2382 0.00000
33 1.3659 0.00000
34 1.5157 0.00000
35 1.6318 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1532 2.00000
2 -23.8950 2.00000
3 -23.6039 2.00000
4 -23.2641 2.00000
5 -14.0861 2.00000
6 -13.4381 2.00000
7 -12.5877 2.00000
8 -11.5229 2.00000
9 -10.4364 2.00000
10 -9.8380 2.00000
11 -9.3394 2.00000
12 -9.2607 2.00000
13 -8.8376 2.00000
14 -8.7196 2.00000
15 -8.3663 2.00000
16 -8.0601 2.00000
17 -7.8210 2.00000
18 -7.2449 2.00000
19 -7.1786 2.00000
20 -7.0015 2.00000
21 -6.6939 2.00000
22 -6.3856 2.00001
23 -6.1895 2.00221
24 -5.8918 2.05443
25 -5.8343 1.94236
26 0.1725 0.00000
27 0.3507 0.00000
28 0.5835 0.00000
29 0.6300 0.00000
30 0.8978 0.00000
31 1.1084 0.00000
32 1.1970 0.00000
33 1.3495 0.00000
34 1.4727 0.00000
35 1.6176 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
13.669 -16.748 -0.037 -0.018 0.007 0.046 0.022 -0.009
-16.748 20.549 0.046 0.023 -0.009 -0.059 -0.028 0.011
-0.037 0.046 -10.240 0.020 -0.050 12.647 -0.026 0.066
-0.018 0.023 0.020 -10.234 0.059 -0.026 12.640 -0.079
0.007 -0.009 -0.050 0.059 -10.324 0.066 -0.079 12.759
0.046 -0.059 12.647 -0.026 0.066 -15.539 0.035 -0.089
0.022 -0.028 -0.026 12.640 -0.079 0.035 -15.529 0.106
-0.009 0.011 0.066 -0.079 12.759 -0.089 0.106 -15.690
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.126 0.061 -0.024 0.051 0.025 -0.010
0.573 0.138 0.119 0.057 -0.023 0.023 0.011 -0.004
0.126 0.119 2.280 -0.042 0.101 0.289 -0.027 0.069
0.061 0.057 -0.042 2.277 -0.116 -0.027 0.282 -0.082
-0.024 -0.023 0.101 -0.116 2.451 0.069 -0.082 0.404
0.051 0.023 0.289 -0.027 0.069 0.041 -0.008 0.020
0.025 0.011 -0.027 0.282 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.069 -0.082 0.404 0.020 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 127.01622 1073.83591 -255.11045 -36.03933 -151.86146 -628.04623
Hartree 882.95711 1472.19960 564.10611 -16.05742 -89.16088 -459.86599
E(xc) -204.41751 -203.50145 -204.55101 -0.07330 -0.23697 -0.35576
Local -1598.02711 -3090.78745 -901.47407 43.23880 230.40542 1078.31588
n-local 15.39906 15.81565 16.75800 -0.98300 0.04574 0.61340
augment 7.93163 6.24518 7.96608 0.68551 0.57413 0.21188
Kinetic 759.11589 716.04223 761.68653 9.11591 10.37584 8.82663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4916534 -2.6172752 -3.0857488 -0.1128295 0.1418201 -0.3001888
in kB -3.9920706 -4.1933390 -4.9439168 -0.1807728 0.2272209 -0.4809557
external PRESSURE = -4.3764421 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.173E+03 0.630E+02 0.516E+02 -.188E+03 -.702E+02 -.295E+01 0.150E+02 0.725E+01 0.448E-03 -.613E-03 -.417E-03
-.515E+02 -.534E+02 0.967E+02 0.375E+02 0.519E+02 -.100E+03 0.140E+02 0.169E+01 0.322E+01 -.480E-03 -.230E-03 -.367E-04
0.679E+02 0.814E+02 -.164E+03 -.654E+02 -.882E+02 0.180E+03 -.251E+01 0.681E+01 -.156E+02 -.578E-04 -.382E-03 -.123E-03
0.541E+02 -.129E+03 0.416E+02 -.258E+02 0.113E+03 -.545E+02 -.284E+02 0.158E+02 0.130E+02 0.622E-03 -.186E-03 -.124E-03
0.937E+02 0.150E+03 0.446E+01 -.960E+02 -.153E+03 -.454E+01 0.241E+01 0.273E+01 -.134E-01 0.551E-03 -.281E-03 -.389E-03
-.162E+03 0.662E+02 0.394E+02 0.165E+03 -.670E+02 -.398E+02 -.379E+01 0.481E+00 0.434E+00 -.449E-03 0.237E-03 -.137E-03
0.857E+02 -.703E+02 -.152E+03 -.872E+02 0.724E+02 0.154E+03 0.137E+01 -.198E+01 -.243E+01 0.676E-04 -.683E-04 0.177E-05
-.526E+02 -.145E+03 0.489E+02 0.535E+02 0.149E+03 -.493E+02 -.652E+00 -.427E+01 0.385E+00 -.119E-03 -.637E-03 0.665E-04
0.425E+01 0.445E+02 -.251E+02 -.396E+01 -.472E+02 0.268E+02 -.290E+00 0.265E+01 -.173E+01 0.137E-04 -.833E-04 -.421E-04
0.413E+02 0.193E+02 0.299E+02 -.436E+02 -.195E+02 -.320E+02 0.231E+01 0.228E+00 0.210E+01 0.439E-05 -.607E-04 -.287E-04
-.293E+02 0.221E+02 0.408E+02 0.305E+02 -.234E+02 -.435E+02 -.120E+01 0.117E+01 0.270E+01 -.699E-05 -.658E-04 0.581E-04
-.439E+02 0.789E+01 -.280E+02 0.461E+02 -.788E+01 0.303E+02 -.209E+01 0.787E-01 -.234E+01 -.139E-04 -.381E-04 -.784E-04
0.461E+02 -.893E+01 -.226E+02 -.490E+02 0.912E+01 0.233E+02 0.302E+01 -.205E+00 -.705E+00 -.732E-04 -.275E-04 0.335E-04
-.148E+02 -.203E+02 -.458E+02 0.166E+02 0.213E+02 0.482E+02 -.182E+01 -.101E+01 -.239E+01 0.368E-04 0.389E-04 0.322E-04
0.179E+02 -.366E+02 0.111E+02 -.208E+02 0.383E+02 -.108E+02 0.274E+01 -.155E+01 -.465E+00 0.987E-04 0.610E-04 0.107E-04
-.177E+02 -.198E+02 0.388E+02 0.188E+02 0.205E+02 -.417E+02 -.104E+01 -.635E+00 0.286E+01 -.116E-04 0.460E-04 0.536E-04
-.318E+02 -.262E+02 -.201E+02 0.339E+02 0.273E+02 0.223E+02 -.200E+01 -.107E+01 -.216E+01 -.112E-03 0.148E-04 -.727E-04
0.580E+02 -.844E+02 0.355E+02 -.621E+02 0.908E+02 -.385E+02 0.407E+01 -.655E+01 0.316E+01 0.296E-04 0.127E-03 -.312E-04
-----------------------------------------------------------------------------------------------
0.168E+02 -.294E+02 -.725E+01 0.355E-13 -.142E-13 0.497E-13 -.168E+02 0.294E+02 0.726E+01 0.545E-03 -.215E-02 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66273 2.50549 4.88161 -0.051571 0.110737 0.013516
5.40653 4.98402 4.13167 -0.030513 0.129003 -0.021478
2.96845 3.51013 6.77585 -0.009305 0.028972 0.051276
2.92353 5.90924 5.67995 -0.054685 -0.018228 0.068125
3.25710 2.30153 5.71337 0.129351 -0.095768 -0.096001
5.91566 3.46822 4.42679 -0.116444 -0.287171 0.025627
2.56391 5.07500 7.06216 -0.097097 0.163820 -0.051405
5.58170 6.61200 3.98449 0.154084 -0.019279 -0.059270
3.38788 1.05564 6.51517 -0.006983 -0.023322 -0.030578
2.15061 2.19460 4.71646 0.018525 0.038294 0.041871
6.48044 2.91415 3.16712 0.007668 -0.060931 0.012507
6.91363 3.44456 5.53284 0.057089 0.091708 0.001005
1.10964 5.17908 7.39707 0.079568 -0.016448 -0.030080
3.41527 5.54852 8.19003 -0.042456 -0.041823 -0.045687
4.31023 7.32872 4.17817 -0.213502 0.084912 -0.092966
6.08614 6.91266 2.61705 0.090820 0.009147 -0.073219
6.53757 7.11254 5.00365 0.161870 0.027269 0.088594
2.42986 6.66909 5.33714 -0.076420 -0.120891 0.198162
-----------------------------------------------------------------------------------
total drift: 0.004266 -0.008112 0.008451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2634036706 eV
energy without entropy= -90.2890565836 energy(sigma->0) = -90.27195464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.213
2 1.231 2.985 0.005 4.221
3 1.234 2.981 0.005 4.220
4 1.240 2.960 0.010 4.209
5 0.670 0.954 0.309 1.933
6 0.669 0.960 0.315 1.943
7 0.672 0.956 0.300 1.928
8 0.687 0.986 0.208 1.881
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.333
User time (sec): 160.453
System time (sec): 0.880
Elapsed time (sec): 161.515
Maximum memory used (kb): 890856.
Average memory used (kb): N/A
Minor page faults: 180545
Major page faults: 0
Voluntary context switches: 3199