./iterations/neb0_image04_iter251_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 08:13:17
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 0.262 0.492- 5 1.64 6 1.64
2 0.555 0.505 0.427- 6 1.64 8 1.65
3 0.285 0.347 0.675- 7 1.64 5 1.64
4 0.241 0.580 0.553- 18 0.97 7 1.66
5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.598 0.348 0.447- 11 1.50 12 1.51 2 1.64 1 1.64
7 0.242 0.503 0.700- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.581 0.666 0.401- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.344 0.105 0.647- 5 1.48
10 0.218 0.214 0.466- 5 1.49
11 0.648 0.291 0.318- 6 1.50
12 0.701 0.340 0.556- 6 1.51
13 0.107 0.509 0.762- 7 1.49
14 0.343 0.562 0.793- 7 1.49
15 0.456 0.738 0.437- 8 1.49
16 0.614 0.690 0.257- 8 1.49
17 0.694 0.716 0.484- 8 1.49
18 0.194 0.665 0.548- 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)
0.465818990 0.261770230 0.491589730
0.555247690 0.505356280 0.427294400
0.284759110 0.347338210 0.674963700
0.240529920 0.579760280 0.553106620
0.325117680 0.229491520 0.568588990
0.597595650 0.348438420 0.447337380
0.242463390 0.503490550 0.700275560
0.580505050 0.666233740 0.400606510
0.343589230 0.105296250 0.646995190
0.217690860 0.214415290 0.466326720
0.648040330 0.290782410 0.318016860
0.701328070 0.340404340 0.556147960
0.106594610 0.509483290 0.761610740
0.343295800 0.561727450 0.792821100
0.455646780 0.738166940 0.436585810
0.614358780 0.689500180 0.256988810
0.693890280 0.716273690 0.484018070
0.193613750 0.664588770 0.547784120
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)
0.46581899 0.26177023 0.49158973
0.55524769 0.50535628 0.42729440
0.28475911 0.34733821 0.67496370
0.24052992 0.57976028 0.55310662
0.32511768 0.22949152 0.56858899
0.59759565 0.34843842 0.44733738
0.24246339 0.50349055 0.70027556
0.58050505 0.66623374 0.40060651
0.34358923 0.10529625 0.64699519
0.21769086 0.21441529 0.46632672
0.64804033 0.29078241 0.31801686
0.70132807 0.34040434 0.55614796
0.10659461 0.50948329 0.76161074
0.34329580 0.56172745 0.79282110
0.45564678 0.73816694 0.43658581
0.61435878 0.68950018 0.25698881
0.69389028 0.71627369 0.48401807
0.19361375 0.66458877 0.54778412
position of ions in cartesian coordinates (Angst):
4.65818990 2.61770230 4.91589730
5.55247690 5.05356280 4.27294400
2.84759110 3.47338210 6.74963700
2.40529920 5.79760280 5.53106620
3.25117680 2.29491520 5.68588990
5.97595650 3.48438420 4.47337380
2.42463390 5.03490550 7.00275560
5.80505050 6.66233740 4.00606510
3.43589230 1.05296250 6.46995190
2.17690860 2.14415290 4.66326720
6.48040330 2.90782410 3.18016860
7.01328070 3.40404340 5.56147960
1.06594610 5.09483290 7.61610740
3.43295800 5.61727450 7.92821100
4.55646780 7.38166940 4.36585810
6.14358780 6.89500180 2.56988810
6.93890280 7.16273690 4.84018070
1.93613750 6.64588770 5.47784120
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665537E+03 (-0.1429446E+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 = 878.88415619
-Hartree energ DENC = -2673.44415711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76831932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00903751
eigenvalues EBANDS = -271.38849623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.55367767 eV
energy without entropy = 366.54464017 energy(sigma->0) = 366.55066517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3655977E+03 (-0.3543708E+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 = 878.88415619
-Hartree energ DENC = -2673.44415711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76831932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00315929
eigenvalues EBANDS = -636.98032588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95596981 eV
energy without entropy = 0.95281051 energy(sigma->0) = 0.95491671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9686866E+02 (-0.9657636E+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 = 878.88415619
-Hartree energ DENC = -2673.44415711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76831932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02325140
eigenvalues EBANDS = -733.86907569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.91268789 eV
energy without entropy = -95.93593929 energy(sigma->0) = -95.92043836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4367811E+01 (-0.4358571E+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 = 878.88415619
-Hartree energ DENC = -2673.44415711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76831932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02686953
eigenvalues EBANDS = -738.24050457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28049864 eV
energy without entropy = -100.30736818 energy(sigma->0) = -100.28945515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8764283E-01 (-0.8761365E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6826550 magnetization
Broyden mixing:
rms(total) = 0.22280E+01 rms(broyden)= 0.22269E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2673.44415711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76831932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02672849
eigenvalues EBANDS = -738.32800636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36814148 eV
energy without entropy = -100.39486996 energy(sigma->0) = -100.37705097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8696108E+01 (-0.3119637E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1180603 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2777.56803340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53260413
PAW double counting = 3107.92426198 -3046.35074908
entropy T*S EENTRO = 0.02624415
eigenvalues EBANDS = -630.75566864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67203347 eV
energy without entropy = -91.69827763 energy(sigma->0) = -91.68078152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8455614E+00 (-0.1830132E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0336363 magnetization
Broyden mixing:
rms(total) = 0.48496E+00 rms(broyden)= 0.48487E+00
rms(prec ) = 0.59677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1238 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2804.10827340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62819407
PAW double counting = 4722.19979979 -4660.74271828
entropy T*S EENTRO = 0.02643474
eigenvalues EBANDS = -605.34921641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82647209 eV
energy without entropy = -90.85290684 energy(sigma->0) = -90.83528368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4080555E+00 (-0.5483186E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0529018 magnetization
Broyden mixing:
rms(total) = 0.17983E+00 rms(broyden)= 0.17977E+00
rms(prec ) = 0.24959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
2.0829 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2819.84481562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89320882
PAW double counting = 5434.17287780 -5372.72543597
entropy T*S EENTRO = 0.02564501
eigenvalues EBANDS = -590.45920404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41841661 eV
energy without entropy = -90.44406162 energy(sigma->0) = -90.42696495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9093430E-01 (-0.1468032E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0623822 magnetization
Broyden mixing:
rms(total) = 0.61486E-01 rms(broyden)= 0.61373E-01
rms(prec ) = 0.11525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
2.2648 1.1164 1.1164 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2833.73620608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78531195
PAW double counting = 5735.23660947 -5673.83443965
entropy T*S EENTRO = 0.02641228
eigenvalues EBANDS = -577.32447767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32748232 eV
energy without entropy = -90.35389459 energy(sigma->0) = -90.33628641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1753802E-01 (-0.4275559E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0545101 magnetization
Broyden mixing:
rms(total) = 0.36360E-01 rms(broyden)= 0.36348E-01
rms(prec ) = 0.73269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.2086 1.6119 1.0293 1.0293 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2840.68155057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13042578
PAW double counting = 5797.05269769 -5735.67473263
entropy T*S EENTRO = 0.02461391
eigenvalues EBANDS = -570.68070586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30994429 eV
energy without entropy = -90.33455820 energy(sigma->0) = -90.31814893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1787387E-02 (-0.1503140E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0485138 magnetization
Broyden mixing:
rms(total) = 0.26968E-01 rms(broyden)= 0.26926E-01
rms(prec ) = 0.53901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.3350 2.3350 1.0434 1.0434 0.7858 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2845.29865053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25940560
PAW double counting = 5768.33461709 -5706.94109159
entropy T*S EENTRO = 0.02417534
eigenvalues EBANDS = -566.20949496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31173168 eV
energy without entropy = -90.33590702 energy(sigma->0) = -90.31979013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2485294E-02 (-0.3593747E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0505981 magnetization
Broyden mixing:
rms(total) = 0.14872E-01 rms(broyden)= 0.14812E-01
rms(prec ) = 0.32885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
2.5467 2.5467 1.1715 1.1715 0.9748 0.7205 0.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2848.16540389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31923870
PAW double counting = 5737.06622054 -5675.64999004
entropy T*S EENTRO = 0.02483017
eigenvalues EBANDS = -563.42841984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31421697 eV
energy without entropy = -90.33904715 energy(sigma->0) = -90.32249370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3276056E-02 (-0.3095026E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0528047 magnetization
Broyden mixing:
rms(total) = 0.11194E-01 rms(broyden)= 0.11179E-01
rms(prec ) = 0.21459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.8491 2.4639 1.5297 1.1268 1.1268 0.9308 0.7119 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2849.74172761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33674400
PAW double counting = 5721.69698160 -5660.26502436
entropy T*S EENTRO = 0.02425738
eigenvalues EBANDS = -561.88803142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31749303 eV
energy without entropy = -90.34175041 energy(sigma->0) = -90.32557882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3596964E-02 (-0.1771497E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0513684 magnetization
Broyden mixing:
rms(total) = 0.50063E-02 rms(broyden)= 0.49968E-02
rms(prec ) = 0.11461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
4.3198 2.5053 2.1521 1.1293 1.1293 0.9857 0.9151 0.6960 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2851.49324393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37834299
PAW double counting = 5724.69075380 -5663.26131891
entropy T*S EENTRO = 0.02442620
eigenvalues EBANDS = -560.17935753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32108999 eV
energy without entropy = -90.34551619 energy(sigma->0) = -90.32923206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2680797E-02 (-0.6877597E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0504506 magnetization
Broyden mixing:
rms(total) = 0.48838E-02 rms(broyden)= 0.48798E-02
rms(prec ) = 0.82022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
4.5337 2.6119 2.3162 1.0782 1.0782 1.1573 1.1573 0.9297 0.7035 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.28007726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38045543
PAW double counting = 5722.10551410 -5660.67478016
entropy T*S EENTRO = 0.02429368
eigenvalues EBANDS = -559.39848397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32377079 eV
energy without entropy = -90.34806447 energy(sigma->0) = -90.33186868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2155977E-02 (-0.5007052E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0514861 magnetization
Broyden mixing:
rms(total) = 0.35388E-02 rms(broyden)= 0.35297E-02
rms(prec ) = 0.60724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
5.7421 2.7653 2.2693 1.8542 1.1076 1.1076 0.9314 0.9314 0.9233 0.7039
0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.40323805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37319626
PAW double counting = 5721.08331658 -5659.65142447
entropy T*S EENTRO = 0.02446253
eigenvalues EBANDS = -559.27154700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32592677 eV
energy without entropy = -90.35038930 energy(sigma->0) = -90.33408094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1236347E-02 (-0.2572710E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0517173 magnetization
Broyden mixing:
rms(total) = 0.34998E-02 rms(broyden)= 0.34977E-02
rms(prec ) = 0.47210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.8977 2.9550 2.2005 2.2005 1.1283 1.1283 0.9302 0.9302 0.9372 0.8917
0.7004 0.7004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.35065627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36359181
PAW double counting = 5719.06450098 -5657.63238015
entropy T*S EENTRO = 0.02435951
eigenvalues EBANDS = -559.31588639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32716312 eV
energy without entropy = -90.35152263 energy(sigma->0) = -90.33528295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.5259098E-03 (-0.1230816E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0515326 magnetization
Broyden mixing:
rms(total) = 0.14322E-02 rms(broyden)= 0.14313E-02
rms(prec ) = 0.21435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
6.3429 3.1728 2.3564 2.0129 1.0690 1.0690 1.1614 1.1614 1.1429 0.7032
0.7032 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.39256173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36442949
PAW double counting = 5721.72112863 -5660.28925597
entropy T*S EENTRO = 0.02436326
eigenvalues EBANDS = -559.27510010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32768903 eV
energy without entropy = -90.35205229 energy(sigma->0) = -90.33581011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2554119E-03 (-0.8855490E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0511613 magnetization
Broyden mixing:
rms(total) = 0.13134E-02 rms(broyden)= 0.13114E-02
rms(prec ) = 0.17126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
6.7848 3.4988 2.4937 2.2027 1.4742 0.9225 0.9225 1.0671 1.0671 0.7034
0.7034 0.9570 0.9570 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.40709084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36560259
PAW double counting = 5722.90396795 -5661.47230840
entropy T*S EENTRO = 0.02433609
eigenvalues EBANDS = -559.26175922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32794444 eV
energy without entropy = -90.35228053 energy(sigma->0) = -90.33605647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1243470E-03 (-0.8961174E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0511539 magnetization
Broyden mixing:
rms(total) = 0.10880E-02 rms(broyden)= 0.10879E-02
rms(prec ) = 0.13894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.2740 3.9658 2.5074 2.3702 1.5768 1.0990 1.0990 1.1564 1.1564 0.7035
0.7035 1.0467 0.9641 0.8539 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.40840297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36573084
PAW double counting = 5722.68666152 -5661.25489732
entropy T*S EENTRO = 0.02433512
eigenvalues EBANDS = -559.26080336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32806878 eV
energy without entropy = -90.35240390 energy(sigma->0) = -90.33618049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.8926724E-04 (-0.2716805E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0511617 magnetization
Broyden mixing:
rms(total) = 0.35181E-03 rms(broyden)= 0.35052E-03
rms(prec ) = 0.50211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
7.5890 4.4894 2.6090 2.6090 1.8667 1.4990 1.0800 1.0800 1.1183 1.1183
0.7028 0.7028 0.9332 0.9332 0.8545 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.39701039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36518730
PAW double counting = 5721.68908242 -5660.25727249
entropy T*S EENTRO = 0.02433340
eigenvalues EBANDS = -559.27178569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32815805 eV
energy without entropy = -90.35249145 energy(sigma->0) = -90.33626919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3557333E-04 (-0.5461186E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0511948 magnetization
Broyden mixing:
rms(total) = 0.24572E-03 rms(broyden)= 0.24559E-03
rms(prec ) = 0.32049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
7.7271 4.6579 2.7463 2.5586 1.9957 1.4294 1.0947 1.0947 1.1081 1.1081
1.0121 1.0121 0.7032 0.7032 0.8667 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.39058491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36494445
PAW double counting = 5721.27760961 -5659.84581947
entropy T*S EENTRO = 0.02433722
eigenvalues EBANDS = -559.27798791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32819363 eV
energy without entropy = -90.35253085 energy(sigma->0) = -90.33630603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5473255E-05 (-0.1256062E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0511948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.88415619
-Hartree energ DENC = -2852.39125463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36502108
PAW double counting = 5721.26432141 -5659.83250846
entropy T*S EENTRO = 0.02434004
eigenvalues EBANDS = -559.27742593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32819910 eV
energy without entropy = -90.35253914 energy(sigma->0) = -90.33631245
--------------------------------------------------------------------------------------------------------
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 -79.6336 2 -79.5681 3 -79.6236 4 -79.5732 5 -93.0503
6 -93.1032 7 -92.9395 8 -92.6696 9 -39.6106 10 -39.5683
11 -39.5543 12 -39.5237 13 -39.4817 14 -39.4729 15 -39.6162
16 -39.6058 17 -39.6211 18 -43.9676
E-fermi : -5.6806 XC(G=0): -2.6742 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1856 2.00000
2 -23.9208 2.00000
3 -23.5775 2.00000
4 -23.2696 2.00000
5 -14.1041 2.00000
6 -13.3773 2.00000
7 -12.4709 2.00000
8 -11.4858 2.00000
9 -10.4180 2.00000
10 -9.8503 2.00000
11 -9.3848 2.00000
12 -9.2680 2.00000
13 -8.7479 2.00000
14 -8.6191 2.00000
15 -8.4590 2.00000
16 -8.0105 2.00000
17 -7.8414 2.00000
18 -7.3554 2.00000
19 -7.1916 2.00000
20 -7.1146 2.00000
21 -6.6970 2.00000
22 -6.3820 2.00001
23 -6.1941 2.00170
24 -5.8683 2.03509
25 -5.8331 1.95963
26 -0.0994 0.00000
27 0.1403 0.00000
28 0.4898 0.00000
29 0.6414 0.00000
30 0.9687 0.00000
31 1.1881 0.00000
32 1.3964 0.00000
33 1.4957 0.00000
34 1.5974 0.00000
35 1.7338 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9213 2.00000
3 -23.5780 2.00000
4 -23.2702 2.00000
5 -14.1043 2.00000
6 -13.3777 2.00000
7 -12.4711 2.00000
8 -11.4868 2.00000
9 -10.4163 2.00000
10 -9.8515 2.00000
11 -9.3843 2.00000
12 -9.2719 2.00000
13 -8.7480 2.00000
14 -8.6166 2.00000
15 -8.4599 2.00000
16 -8.0119 2.00000
17 -7.8423 2.00000
18 -7.3550 2.00000
19 -7.1913 2.00000
20 -7.1165 2.00000
21 -6.6989 2.00000
22 -6.3840 2.00001
23 -6.1947 2.00168
24 -5.8648 2.02978
25 -5.8397 1.97783
26 0.0947 0.00000
27 0.2010 0.00000
28 0.4570 0.00000
29 0.5695 0.00000
30 0.9147 0.00000
31 1.0223 0.00000
32 1.3923 0.00000
33 1.4530 0.00000
34 1.5797 0.00000
35 1.6384 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1862 2.00000
2 -23.9211 2.00000
3 -23.5779 2.00000
4 -23.2703 2.00000
5 -14.1039 2.00000
6 -13.3777 2.00000
7 -12.4725 2.00000
8 -11.4864 2.00000
9 -10.4132 2.00000
10 -9.8527 2.00000
11 -9.3910 2.00000
12 -9.2686 2.00000
13 -8.7467 2.00000
14 -8.6136 2.00000
15 -8.4608 2.00000
16 -8.0123 2.00000
17 -7.8467 2.00000
18 -7.3522 2.00000
19 -7.1957 2.00000
20 -7.1139 2.00000
21 -6.6972 2.00000
22 -6.3817 2.00001
23 -6.1968 2.00160
24 -5.8689 2.03593
25 -5.8309 1.95327
26 -0.0279 0.00000
27 0.2392 0.00000
28 0.4919 0.00000
29 0.6833 0.00000
30 0.8388 0.00000
31 1.0104 0.00000
32 1.1650 0.00000
33 1.5334 0.00000
34 1.6801 0.00000
35 1.7568 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1862 2.00000
2 -23.9212 2.00000
3 -23.5778 2.00000
4 -23.2702 2.00000
5 -14.1043 2.00000
6 -13.3776 2.00000
7 -12.4712 2.00000
8 -11.4865 2.00000
9 -10.4180 2.00000
10 -9.8508 2.00000
11 -9.3852 2.00000
12 -9.2686 2.00000
13 -8.7482 2.00000
14 -8.6194 2.00000
15 -8.4596 2.00000
16 -8.0117 2.00000
17 -7.8420 2.00000
18 -7.3560 2.00000
19 -7.1917 2.00000
20 -7.1159 2.00000
21 -6.6976 2.00000
22 -6.3825 2.00001
23 -6.1952 2.00166
24 -5.8682 2.03495
25 -5.8348 1.96453
26 -0.0510 0.00000
27 0.1697 0.00000
28 0.5663 0.00000
29 0.6796 0.00000
30 0.7314 0.00000
31 1.2017 0.00000
32 1.3510 0.00000
33 1.4614 0.00000
34 1.6221 0.00000
35 1.6725 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9212 2.00000
3 -23.5779 2.00000
4 -23.2703 2.00000
5 -14.1039 2.00000
6 -13.3778 2.00000
7 -12.4723 2.00000
8 -11.4868 2.00000
9 -10.4112 2.00000
10 -9.8534 2.00000
11 -9.3901 2.00000
12 -9.2720 2.00000
13 -8.7463 2.00000
14 -8.6106 2.00000
15 -8.4612 2.00000
16 -8.0133 2.00000
17 -7.8470 2.00000
18 -7.3511 2.00000
19 -7.1948 2.00000
20 -7.1150 2.00000
21 -6.6982 2.00000
22 -6.3832 2.00001
23 -6.1967 2.00160
24 -5.8647 2.02963
25 -5.8364 1.96914
26 0.1641 0.00000
27 0.2871 0.00000
28 0.4992 0.00000
29 0.5917 0.00000
30 0.8396 0.00000
31 0.9825 0.00000
32 1.2230 0.00000
33 1.3758 0.00000
34 1.4332 0.00000
35 1.6763 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9211 2.00000
3 -23.5779 2.00000
4 -23.2702 2.00000
5 -14.1039 2.00000
6 -13.3776 2.00000
7 -12.4726 2.00000
8 -11.4864 2.00000
9 -10.4129 2.00000
10 -9.8530 2.00000
11 -9.3909 2.00000
12 -9.2687 2.00000
13 -8.7464 2.00000
14 -8.6133 2.00000
15 -8.4609 2.00000
16 -8.0128 2.00000
17 -7.8466 2.00000
18 -7.3521 2.00000
19 -7.1952 2.00000
20 -7.1143 2.00000
21 -6.6970 2.00000
22 -6.3815 2.00001
23 -6.1973 2.00158
24 -5.8680 2.03458
25 -5.8318 1.95582
26 -0.0097 0.00000
27 0.2982 0.00000
28 0.5097 0.00000
29 0.6867 0.00000
30 0.8664 0.00000
31 0.9413 0.00000
32 1.2774 0.00000
33 1.4205 0.00000
34 1.5436 0.00000
35 1.6219 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9213 2.00000
3 -23.5778 2.00000
4 -23.2702 2.00000
5 -14.1043 2.00000
6 -13.3777 2.00000
7 -12.4712 2.00000
8 -11.4868 2.00000
9 -10.4160 2.00000
10 -9.8517 2.00000
11 -9.3844 2.00000
12 -9.2721 2.00000
13 -8.7477 2.00000
14 -8.6164 2.00000
15 -8.4600 2.00000
16 -8.0126 2.00000
17 -7.8422 2.00000
18 -7.3547 2.00000
19 -7.1908 2.00000
20 -7.1169 2.00000
21 -6.6987 2.00000
22 -6.3838 2.00001
23 -6.1950 2.00167
24 -5.8636 2.02790
25 -5.8409 1.98089
26 0.0878 0.00000
27 0.2329 0.00000
28 0.5598 0.00000
29 0.6668 0.00000
30 0.9156 0.00000
31 0.9714 0.00000
32 1.2389 0.00000
33 1.3425 0.00000
34 1.5497 0.00000
35 1.6511 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1857 2.00000
2 -23.9209 2.00000
3 -23.5775 2.00000
4 -23.2699 2.00000
5 -14.1037 2.00000
6 -13.3776 2.00000
7 -12.4721 2.00000
8 -11.4864 2.00000
9 -10.4107 2.00000
10 -9.8534 2.00000
11 -9.3898 2.00000
12 -9.2719 2.00000
13 -8.7456 2.00000
14 -8.6101 2.00000
15 -8.4608 2.00000
16 -8.0135 2.00000
17 -7.8465 2.00000
18 -7.3503 2.00000
19 -7.1937 2.00000
20 -7.1147 2.00000
21 -6.6974 2.00000
22 -6.3824 2.00001
23 -6.1968 2.00160
24 -5.8631 2.02700
25 -5.8371 1.97085
26 0.1480 0.00000
27 0.3313 0.00000
28 0.5622 0.00000
29 0.6067 0.00000
30 0.9034 0.00000
31 1.0542 0.00000
32 1.1296 0.00000
33 1.3231 0.00000
34 1.5197 0.00000
35 1.5753 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
13.674 -16.754 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.754 20.558 0.033 0.021 -0.005 -0.042 -0.026 0.007
-0.026 0.033 -10.238 0.021 -0.054 12.644 -0.027 0.072
-0.016 0.021 0.021 -10.232 0.058 -0.027 12.636 -0.077
0.004 -0.005 -0.054 0.058 -10.335 0.072 -0.077 12.774
0.033 -0.042 12.644 -0.027 0.072 -15.535 0.037 -0.097
0.020 -0.026 -0.027 12.636 -0.077 0.037 -15.524 0.104
-0.005 0.007 0.072 -0.077 12.774 -0.097 0.104 -15.709
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.092 0.056 -0.016 0.037 0.023 -0.006
0.583 0.140 0.085 0.052 -0.013 0.016 0.010 -0.003
0.092 0.085 2.282 -0.046 0.111 0.286 -0.029 0.074
0.056 0.052 -0.046 2.285 -0.115 -0.029 0.280 -0.079
-0.016 -0.013 0.111 -0.115 2.479 0.074 -0.079 0.418
0.037 0.016 0.286 -0.029 0.074 0.040 -0.008 0.021
0.023 0.010 -0.029 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 290.86260 974.63350 -386.61398 -53.62521 -148.93059 -542.53202
Hartree 1030.80832 1374.36048 447.22601 -26.63556 -99.21728 -392.21479
E(xc) -204.29181 -203.29920 -204.41258 -0.12769 -0.13185 -0.31653
Local -1910.49827 -2890.76447 -655.21438 70.02433 242.55196 923.26379
n-local 16.03438 15.71875 16.03118 -0.49191 0.00537 0.50061
augment 7.94141 6.01590 8.15402 0.70006 0.24228 0.34781
Kinetic 758.26143 712.56126 763.82367 10.05926 5.40233 10.73767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3488812 -3.2407190 -3.4729994 -0.0967177 -0.0777826 -0.2134693
in kB -5.3655015 -5.1922065 -5.5643610 -0.1549589 -0.1246216 -0.3420156
external PRESSURE = -5.3740230 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
-----------------------------------------------------------------------------------------------
-.475E+02 0.155E+03 0.602E+02 0.492E+02 -.165E+03 -.669E+02 -.164E+01 0.108E+02 0.658E+01 0.198E-03 -.729E-03 -.122E-03
-.480E+02 -.652E+02 0.636E+02 0.340E+02 0.648E+02 -.622E+02 0.142E+02 0.442E+00 -.143E+01 0.938E-04 -.239E-03 0.206E-03
0.656E+02 0.827E+02 -.162E+03 -.649E+02 -.906E+02 0.178E+03 -.671E+00 0.796E+01 -.162E+02 -.119E-03 -.646E-04 0.261E-04
0.740E+02 -.110E+03 0.928E+02 -.550E+02 0.899E+02 -.119E+03 -.190E+02 0.203E+02 0.263E+02 0.384E-03 -.439E-03 0.642E-03
0.835E+02 0.154E+03 0.853E+01 -.856E+02 -.157E+03 -.882E+01 0.206E+01 0.305E+01 0.214E+00 0.510E-03 -.269E-03 -.275E-03
-.156E+03 0.696E+02 0.416E+02 0.160E+03 -.705E+02 -.419E+02 -.340E+01 0.936E+00 0.347E+00 -.228E-03 -.884E-03 0.177E-03
0.623E+02 -.745E+02 -.151E+03 -.634E+02 0.767E+02 0.154E+03 0.101E+01 -.222E+01 -.248E+01 -.339E-04 -.998E-04 0.247E-03
-.491E+02 -.141E+03 0.465E+02 0.495E+02 0.144E+03 -.471E+02 -.443E+00 -.381E+01 0.565E+00 0.925E-06 0.623E-03 -.391E-04
0.181E+01 0.452E+02 -.244E+02 -.139E+01 -.480E+02 0.262E+02 -.413E+00 0.269E+01 -.171E+01 0.284E-04 -.609E-04 -.177E-04
0.387E+02 0.212E+02 0.315E+02 -.409E+02 -.215E+02 -.337E+02 0.227E+01 0.308E+00 0.217E+01 0.380E-04 -.474E-04 0.636E-05
-.264E+02 0.223E+02 0.411E+02 0.273E+02 -.234E+02 -.435E+02 -.103E+01 0.119E+01 0.266E+01 0.143E-04 -.153E-03 -.333E-05
-.417E+02 0.995E+01 -.272E+02 0.436E+02 -.101E+02 0.292E+02 -.211E+01 0.156E+00 -.222E+01 0.235E-04 -.757E-04 0.326E-05
0.418E+02 -.756E+01 -.303E+02 -.446E+02 0.764E+01 0.316E+02 0.285E+01 -.112E+00 -.129E+01 0.141E-04 -.402E-04 -.786E-05
-.199E+02 -.241E+02 -.420E+02 0.221E+02 0.254E+02 0.439E+02 -.215E+01 -.122E+01 -.198E+01 -.106E-04 0.223E-04 -.163E-04
0.173E+02 -.343E+02 0.247E+01 -.199E+02 0.358E+02 -.171E+01 0.267E+01 -.148E+01 -.780E+00 0.343E-04 0.149E-03 0.145E-04
-.133E+02 -.178E+02 0.398E+02 0.140E+02 0.183E+02 -.428E+02 -.701E+00 -.485E+00 0.297E+01 0.902E-05 0.129E-03 -.159E-04
-.319E+02 -.246E+02 -.152E+02 0.342E+02 0.256E+02 0.170E+02 -.233E+01 -.104E+01 -.171E+01 -.695E-04 0.698E-04 -.335E-04
0.539E+02 -.913E+02 0.120E+02 -.578E+02 0.985E+02 -.127E+02 0.393E+01 -.723E+01 0.711E+00 -.598E-04 0.225E-03 0.618E-04
-----------------------------------------------------------------------------------------------
0.491E+01 -.302E+02 -.128E+02 0.426E-13 -.853E-13 -.622E-13 -.490E+01 0.302E+02 0.128E+02 0.827E-03 -.188E-02 0.853E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65819 2.61770 4.91590 0.128295 0.007072 -0.060010
5.55248 5.05356 4.27294 0.141896 0.005362 -0.059490
2.84759 3.47338 6.74964 -0.022362 0.042139 -0.036199
2.40530 5.79760 5.53107 -0.001608 0.027179 0.065585
3.25118 2.29492 5.68589 -0.000668 0.055119 -0.075682
5.97596 3.48438 4.47337 0.069694 0.038610 0.020712
2.42463 5.03491 7.00276 -0.116433 -0.000861 0.058433
5.80505 6.66234 4.00607 -0.003400 -0.195747 0.000406
3.43589 1.05296 6.46995 0.000901 -0.111343 0.056155
2.17691 2.14415 4.66327 0.027216 0.010549 0.010290
6.48040 2.90782 3.18017 -0.081251 0.117956 0.215983
7.01328 3.40404 5.56148 -0.160258 -0.025317 -0.183086
1.06595 5.09483 7.61611 -0.001833 -0.031005 0.023696
3.43296 5.61727 7.92821 0.050697 0.056650 -0.012764
4.55647 7.38167 4.36586 -0.011235 0.080391 -0.014270
6.14359 6.89500 2.56989 -0.028891 -0.013307 0.001514
6.93890 7.16274 4.84018 -0.001501 -0.023427 0.033954
1.93614 6.64589 5.47784 0.010743 -0.040023 -0.045228
-----------------------------------------------------------------------------------
total drift: 0.012672 0.004565 -0.013843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3281990987 eV
energy without entropy= -90.3525391425 energy(sigma->0) = -90.33631245
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.231 2.979 0.004 4.214
3 1.234 2.981 0.005 4.220
4 1.245 2.945 0.011 4.201
5 0.670 0.958 0.313 1.941
6 0.666 0.947 0.309 1.922
7 0.674 0.962 0.302 1.938
8 0.686 0.976 0.203 1.865
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.177
User time (sec): 160.834
System time (sec): 1.344
Elapsed time (sec): 162.350
Maximum memory used (kb): 896168.
Average memory used (kb): N/A
Minor page faults: 154475
Major page faults: 0
Voluntary context switches: 3868