./iterations/neb0_image01_iter145_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 03:14:53
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 0.249 0.476- 5 1.64 6 1.64
2 0.555 0.476 0.357- 6 1.64 8 1.65
3 0.327 0.379 0.667- 5 1.64 7 1.65
4 0.268 0.644 0.627- 18 0.98 7 1.65
5 0.327 0.251 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.334 0.428- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.258 0.514 0.730- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.536 0.639 0.367- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.324 0.125 0.644- 5 1.49
10 0.211 0.260 0.471- 5 1.49
11 0.669 0.253 0.326- 6 1.48
12 0.684 0.364 0.546- 6 1.49
13 0.112 0.492 0.750- 7 1.49
14 0.332 0.540 0.856- 7 1.49
15 0.396 0.673 0.329- 8 1.49
16 0.633 0.707 0.275- 8 1.49
17 0.561 0.688 0.507- 8 1.50
18 0.354 0.685 0.610- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465905820 0.249401100 0.476144260
0.555102040 0.476038960 0.357284630
0.327458100 0.378623620 0.667172250
0.267584350 0.643561410 0.627320750
0.327466150 0.250776290 0.564407650
0.598060310 0.334436920 0.427915610
0.258003580 0.514100910 0.729956700
0.535832740 0.639439960 0.366669320
0.323960350 0.124606840 0.643892490
0.211235150 0.260059250 0.470848330
0.668629370 0.252759180 0.325975290
0.683526330 0.364211380 0.546486680
0.112045010 0.492270050 0.750095670
0.331896920 0.540298390 0.856250570
0.395650740 0.672557040 0.329044900
0.632589110 0.706534630 0.275059430
0.560972040 0.687965000 0.506828190
0.354167880 0.684876990 0.609705230
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)
0.46590582 0.24940110 0.47614426
0.55510204 0.47603896 0.35728463
0.32745810 0.37862362 0.66717225
0.26758435 0.64356141 0.62732075
0.32746615 0.25077629 0.56440765
0.59806031 0.33443692 0.42791561
0.25800358 0.51410091 0.72995670
0.53583274 0.63943996 0.36666932
0.32396035 0.12460684 0.64389249
0.21123515 0.26005925 0.47084833
0.66862937 0.25275918 0.32597529
0.68352633 0.36421138 0.54648668
0.11204501 0.49227005 0.75009567
0.33189692 0.54029839 0.85625057
0.39565074 0.67255704 0.32904490
0.63258911 0.70653463 0.27505943
0.56097204 0.68796500 0.50682819
0.35416788 0.68487699 0.60970523
position of ions in cartesian coordinates (Angst):
4.65905820 2.49401100 4.76144260
5.55102040 4.76038960 3.57284630
3.27458100 3.78623620 6.67172250
2.67584350 6.43561410 6.27320750
3.27466150 2.50776290 5.64407650
5.98060310 3.34436920 4.27915610
2.58003580 5.14100910 7.29956700
5.35832740 6.39439960 3.66669320
3.23960350 1.24606840 6.43892490
2.11235150 2.60059250 4.70848330
6.68629370 2.52759180 3.25975290
6.83526330 3.64211380 5.46486680
1.12045010 4.92270050 7.50095670
3.31896920 5.40298390 8.56250570
3.95650740 6.72557040 3.29044900
6.32589110 7.06534630 2.75059430
5.60972040 6.87965000 5.06828190
3.54167880 6.84876990 6.09705230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (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) : 0.3654043E+03 (-0.1429466E+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 = 845.99830402
-Hartree energ DENC = -2641.33676211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81848865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00090259
eigenvalues EBANDS = -271.79961431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.40433164 eV
energy without entropy = 365.40523424 energy(sigma->0) = 365.40463251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3622001E+03 (-0.3493146E+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 = 845.99830402
-Hartree energ DENC = -2641.33676211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81848865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322855
eigenvalues EBANDS = -634.00380518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20427192 eV
energy without entropy = 3.20104337 energy(sigma->0) = 3.20319574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9886667E+02 (-0.9851862E+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 = 845.99830402
-Hartree energ DENC = -2641.33676211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81848865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035480
eigenvalues EBANDS = -732.88759866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66239531 eV
energy without entropy = -95.68275011 energy(sigma->0) = -95.66918024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4524000E+01 (-0.4512950E+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 = 845.99830402
-Hartree energ DENC = -2641.33676211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81848865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02731348
eigenvalues EBANDS = -737.41855776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18639573 eV
energy without entropy = -100.21370921 energy(sigma->0) = -100.19550022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8969526E-01 (-0.8964966E-01)
number of electron 49.9999902 magnetization
augmentation part 2.6712830 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2641.33676211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81848865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02683966
eigenvalues EBANDS = -737.50777920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27609099 eV
energy without entropy = -100.30293065 energy(sigma->0) = -100.28503754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8606030E+01 (-0.3110476E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1063928 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2744.15852289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57740153
PAW double counting = 3098.55977249 -3036.96812926
entropy T*S EENTRO = 0.02200562
eigenvalues EBANDS = -631.33604356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67006086 eV
energy without entropy = -91.69206647 energy(sigma->0) = -91.67739606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7940255E+00 (-0.1828139E+00)
number of electron 49.9999918 magnetization
augmentation part 2.0207292 magnetization
Broyden mixing:
rms(total) = 0.48373E+00 rms(broyden)= 0.48366E+00
rms(prec ) = 0.58891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1411 1.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2769.98968789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64469321
PAW double counting = 4704.97354957 -4643.48681816
entropy T*S EENTRO = 0.01977048
eigenvalues EBANDS = -606.67099783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87603540 eV
energy without entropy = -90.89580589 energy(sigma->0) = -90.88262556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757010E+00 (-0.5531383E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0438466 magnetization
Broyden mixing:
rms(total) = 0.16666E+00 rms(broyden)= 0.16664E+00
rms(prec ) = 0.22607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2043 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2784.85884943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88272042
PAW double counting = 5419.79308363 -5358.30714608
entropy T*S EENTRO = 0.01797666
eigenvalues EBANDS = -592.66157482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50033440 eV
energy without entropy = -90.51831106 energy(sigma->0) = -90.50632662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8239345E-01 (-0.1339439E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0469128 magnetization
Broyden mixing:
rms(total) = 0.42198E-01 rms(broyden)= 0.42176E-01
rms(prec ) = 0.83389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.3876 1.1069 1.1069 1.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2800.68391872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90714762
PAW double counting = 5724.02626873 -5662.59603084
entropy T*S EENTRO = 0.01720869
eigenvalues EBANDS = -577.72207163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41794095 eV
energy without entropy = -90.43514964 energy(sigma->0) = -90.42367718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4771028E-02 (-0.4683877E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0358895 magnetization
Broyden mixing:
rms(total) = 0.31967E-01 rms(broyden)= 0.31953E-01
rms(prec ) = 0.53476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.2911 2.2911 0.9214 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2809.40646036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27804692
PAW double counting = 5759.64595271 -5698.23050061
entropy T*S EENTRO = 0.01668572
eigenvalues EBANDS = -569.35034953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41316992 eV
energy without entropy = -90.42985564 energy(sigma->0) = -90.41873183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4012312E-02 (-0.7395792E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0390270 magnetization
Broyden mixing:
rms(total) = 0.12454E-01 rms(broyden)= 0.12452E-01
rms(prec ) = 0.30734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6670 1.9435 1.0087 1.2346 1.2303 1.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2810.10719785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21210866
PAW double counting = 5703.46382220 -5642.01395309
entropy T*S EENTRO = 0.01647945
eigenvalues EBANDS = -568.62189681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41718223 eV
energy without entropy = -90.43366168 energy(sigma->0) = -90.42267538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3498574E-02 (-0.6719865E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0431436 magnetization
Broyden mixing:
rms(total) = 0.13213E-01 rms(broyden)= 0.13203E-01
rms(prec ) = 0.22998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.6551 2.5513 0.9516 1.1203 1.1203 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2812.53876051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28722124
PAW double counting = 5704.61320724 -5643.15198461
entropy T*S EENTRO = 0.01619815
eigenvalues EBANDS = -566.28001754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42068081 eV
energy without entropy = -90.43687896 energy(sigma->0) = -90.42608019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2408218E-02 (-0.1578849E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0413119 magnetization
Broyden mixing:
rms(total) = 0.74431E-02 rms(broyden)= 0.74416E-02
rms(prec ) = 0.14471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
3.2490 2.5642 1.9529 0.9260 1.0880 1.0880 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2813.45576683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28241924
PAW double counting = 5689.45944414 -5627.99732279
entropy T*S EENTRO = 0.01615763
eigenvalues EBANDS = -565.36147564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42308902 eV
energy without entropy = -90.43924666 energy(sigma->0) = -90.42847490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3119245E-02 (-0.1453467E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0398708 magnetization
Broyden mixing:
rms(total) = 0.65820E-02 rms(broyden)= 0.65785E-02
rms(prec ) = 0.98556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
4.3573 2.4217 2.4217 1.1473 1.1473 1.0670 0.8848 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2814.86270365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31578759
PAW double counting = 5697.97937173 -5636.51750740
entropy T*S EENTRO = 0.01602442
eigenvalues EBANDS = -563.99063618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42620827 eV
energy without entropy = -90.44223269 energy(sigma->0) = -90.43154974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1731415E-02 (-0.3314040E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0389070 magnetization
Broyden mixing:
rms(total) = 0.53730E-02 rms(broyden)= 0.53720E-02
rms(prec ) = 0.76334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
4.9114 2.5590 2.4640 1.0688 1.0688 1.2330 1.0763 1.0763 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.38808678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33072335
PAW double counting = 5702.16732966 -5640.70788231
entropy T*S EENTRO = 0.01594817
eigenvalues EBANDS = -563.47942699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42793968 eV
energy without entropy = -90.44388785 energy(sigma->0) = -90.43325574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1347298E-02 (-0.1005311E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0411185 magnetization
Broyden mixing:
rms(total) = 0.36489E-02 rms(broyden)= 0.36430E-02
rms(prec ) = 0.51286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
5.9520 2.9071 2.5785 1.7942 1.0200 1.0200 1.1190 1.1190 0.9897 0.9897
0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.29904900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31551348
PAW double counting = 5696.05619752 -5634.59213052
entropy T*S EENTRO = 0.01594599
eigenvalues EBANDS = -563.55921965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42928698 eV
energy without entropy = -90.44523297 energy(sigma->0) = -90.43460231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8036558E-03 (-0.1391651E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0411173 magnetization
Broyden mixing:
rms(total) = 0.31670E-02 rms(broyden)= 0.31667E-02
rms(prec ) = 0.39630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
6.4619 3.0633 2.3327 2.3327 1.0288 1.0288 1.1337 1.1337 1.0259 1.0259
0.9977 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.34785583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31347889
PAW double counting = 5696.92142970 -5635.45797459
entropy T*S EENTRO = 0.01595829
eigenvalues EBANDS = -563.50858230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43009064 eV
energy without entropy = -90.44604892 energy(sigma->0) = -90.43541007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3087149E-03 (-0.8772461E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0409890 magnetization
Broyden mixing:
rms(total) = 0.15780E-02 rms(broyden)= 0.15772E-02
rms(prec ) = 0.20272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
6.9495 3.5381 2.4504 2.4504 1.7243 1.0577 1.0577 1.1366 1.1366 1.0062
1.0062 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.29794586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30935226
PAW double counting = 5697.43074981 -5635.96662562
entropy T*S EENTRO = 0.01594010
eigenvalues EBANDS = -563.55532526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43039935 eV
energy without entropy = -90.44633945 energy(sigma->0) = -90.43571272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1715622E-03 (-0.7436900E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0402833 magnetization
Broyden mixing:
rms(total) = 0.88805E-03 rms(broyden)= 0.88653E-03
rms(prec ) = 0.11081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
7.2284 4.0284 2.6478 2.1869 1.7598 1.0447 1.0447 1.1159 1.1159 1.1012
1.1012 0.9822 0.8246 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.36127450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31390720
PAW double counting = 5700.97141644 -5639.50840176
entropy T*S EENTRO = 0.01592741
eigenvalues EBANDS = -563.49560091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43057091 eV
energy without entropy = -90.44649832 energy(sigma->0) = -90.43588005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2641867E-04 (-0.6116739E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0402937 magnetization
Broyden mixing:
rms(total) = 0.88693E-03 rms(broyden)= 0.88683E-03
rms(prec ) = 0.10780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.4493 4.0541 2.6198 2.1539 2.1539 1.0829 1.0829 1.1618 1.1618 1.2149
1.2149 0.9985 0.8958 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.35578907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31363520
PAW double counting = 5700.55967467 -5639.09671080
entropy T*S EENTRO = 0.01593768
eigenvalues EBANDS = -563.50080024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43059733 eV
energy without entropy = -90.44653501 energy(sigma->0) = -90.43590989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3972033E-04 (-0.7370989E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0403262 magnetization
Broyden mixing:
rms(total) = 0.62003E-03 rms(broyden)= 0.61994E-03
rms(prec ) = 0.78793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.5621 4.3285 2.7254 2.7254 2.1246 1.0757 1.0757 1.3310 1.0735 1.0735
1.1344 1.1344 0.9074 0.8922 0.8922 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.34976300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31365402
PAW double counting = 5699.39775604 -5637.93488283
entropy T*S EENTRO = 0.01594704
eigenvalues EBANDS = -563.50680354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43063705 eV
energy without entropy = -90.44658409 energy(sigma->0) = -90.43595273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1002500E-04 (-0.4936146E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0404101 magnetization
Broyden mixing:
rms(total) = 0.24400E-03 rms(broyden)= 0.24378E-03
rms(prec ) = 0.30785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.6429 4.6561 2.8461 2.6606 2.1004 1.6439 1.1711 1.1711 1.0697 1.0697
1.1283 1.1283 0.9534 0.9534 0.8910 0.8910 0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.33581214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31287673
PAW double counting = 5698.94692434 -5637.48383253
entropy T*S EENTRO = 0.01593980
eigenvalues EBANDS = -563.52019849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43064708 eV
energy without entropy = -90.44658688 energy(sigma->0) = -90.43596035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2596424E-05 (-0.3379466E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0404101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.99830402
-Hartree energ DENC = -2815.33140005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31254483
PAW double counting = 5698.91290290 -5637.44970369
entropy T*S EENTRO = 0.01593382
eigenvalues EBANDS = -563.52438270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43064967 eV
energy without entropy = -90.44658350 energy(sigma->0) = -90.43596095
--------------------------------------------------------------------------------------------------------
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 -79.6704 2 -79.7365 3 -79.6663 4 -79.5905 5 -93.1183
6 -93.1223 7 -92.9793 8 -92.9148 9 -39.6245 10 -39.6155
11 -39.6672 12 -39.6356 13 -39.6392 14 -39.5759 15 -39.8079
16 -39.8446 17 -39.9518 18 -43.8372
E-fermi : -5.7929 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.9842 2.00000
3 -23.6689 2.00000
4 -23.3343 2.00000
5 -14.0968 2.00000
6 -13.4267 2.00000
7 -12.6324 2.00000
8 -11.5986 2.00000
9 -10.6003 2.00000
10 -9.7251 2.00000
11 -9.4514 2.00000
12 -9.2561 2.00000
13 -9.0249 2.00000
14 -8.5956 2.00000
15 -8.4598 2.00000
16 -8.2188 2.00000
17 -7.9201 2.00000
18 -7.7469 2.00000
19 -7.1249 2.00000
20 -6.9095 2.00000
21 -6.7370 2.00000
22 -6.5712 2.00000
23 -6.3220 2.00118
24 -6.2078 2.01247
25 -5.9556 1.98698
26 -0.0239 0.00000
27 0.0337 0.00000
28 0.5316 0.00000
29 0.6439 0.00000
30 0.7198 0.00000
31 1.0853 0.00000
32 1.3663 0.00000
33 1.4878 0.00000
34 1.6214 0.00000
35 1.6435 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9847 2.00000
3 -23.6694 2.00000
4 -23.3348 2.00000
5 -14.0970 2.00000
6 -13.4270 2.00000
7 -12.6329 2.00000
8 -11.5989 2.00000
9 -10.6000 2.00000
10 -9.7248 2.00000
11 -9.4539 2.00000
12 -9.2566 2.00000
13 -9.0247 2.00000
14 -8.5960 2.00000
15 -8.4598 2.00000
16 -8.2186 2.00000
17 -7.9212 2.00000
18 -7.7475 2.00000
19 -7.1273 2.00000
20 -6.9113 2.00000
21 -6.7377 2.00000
22 -6.5721 2.00000
23 -6.3243 2.00112
24 -6.2027 2.01361
25 -5.9605 1.99833
26 -0.0002 0.00000
27 0.1435 0.00000
28 0.5741 0.00000
29 0.6634 0.00000
30 0.7616 0.00000
31 0.9167 0.00000
32 1.2397 0.00000
33 1.4233 0.00000
34 1.6167 0.00000
35 1.6847 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9847 2.00000
3 -23.6693 2.00000
4 -23.3348 2.00000
5 -14.0966 2.00000
6 -13.4268 2.00000
7 -12.6340 2.00000
8 -11.5992 2.00000
9 -10.5982 2.00000
10 -9.7257 2.00000
11 -9.4520 2.00000
12 -9.2573 2.00000
13 -9.0247 2.00000
14 -8.5946 2.00000
15 -8.4633 2.00000
16 -8.2209 2.00000
17 -7.9241 2.00000
18 -7.7469 2.00000
19 -7.1240 2.00000
20 -6.9112 2.00000
21 -6.7414 2.00000
22 -6.5706 2.00000
23 -6.3181 2.00129
24 -6.2084 2.01235
25 -5.9507 1.97435
26 -0.0036 0.00000
27 0.0496 0.00000
28 0.4931 0.00000
29 0.6618 0.00000
30 0.9503 0.00000
31 0.9697 0.00000
32 1.0773 0.00000
33 1.4167 0.00000
34 1.5530 0.00000
35 1.6902 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9847 2.00000
3 -23.6693 2.00000
4 -23.3348 2.00000
5 -14.0971 2.00000
6 -13.4267 2.00000
7 -12.6329 2.00000
8 -11.5993 2.00000
9 -10.6002 2.00000
10 -9.7256 2.00000
11 -9.4527 2.00000
12 -9.2577 2.00000
13 -9.0236 2.00000
14 -8.5945 2.00000
15 -8.4604 2.00000
16 -8.2204 2.00000
17 -7.9213 2.00000
18 -7.7474 2.00000
19 -7.1261 2.00000
20 -6.9084 2.00000
21 -6.7381 2.00000
22 -6.5712 2.00000
23 -6.3238 2.00113
24 -6.2098 2.01206
25 -5.9564 1.98890
26 -0.0031 0.00000
27 0.1585 0.00000
28 0.4628 0.00000
29 0.6822 0.00000
30 0.7729 0.00000
31 0.9918 0.00000
32 1.1817 0.00000
33 1.4007 0.00000
34 1.5657 0.00000
35 1.6563 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9847 2.00000
3 -23.6694 2.00000
4 -23.3347 2.00000
5 -14.0966 2.00000
6 -13.4268 2.00000
7 -12.6341 2.00000
8 -11.5990 2.00000
9 -10.5976 2.00000
10 -9.7250 2.00000
11 -9.4541 2.00000
12 -9.2573 2.00000
13 -9.0240 2.00000
14 -8.5945 2.00000
15 -8.4630 2.00000
16 -8.2201 2.00000
17 -7.9245 2.00000
18 -7.7469 2.00000
19 -7.1259 2.00000
20 -6.9119 2.00000
21 -6.7410 2.00000
22 -6.5708 2.00000
23 -6.3197 2.00124
24 -6.2024 2.01366
25 -5.9547 1.98479
26 0.0166 0.00000
27 0.1233 0.00000
28 0.5853 0.00000
29 0.7101 0.00000
30 0.8402 0.00000
31 1.0205 0.00000
32 1.1957 0.00000
33 1.2585 0.00000
34 1.4748 0.00000
35 1.5370 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9846 2.00000
3 -23.6693 2.00000
4 -23.3349 2.00000
5 -14.0968 2.00000
6 -13.4265 2.00000
7 -12.6343 2.00000
8 -11.5993 2.00000
9 -10.5978 2.00000
10 -9.7259 2.00000
11 -9.4528 2.00000
12 -9.2585 2.00000
13 -9.0229 2.00000
14 -8.5930 2.00000
15 -8.4636 2.00000
16 -8.2219 2.00000
17 -7.9246 2.00000
18 -7.7470 2.00000
19 -7.1244 2.00000
20 -6.9091 2.00000
21 -6.7416 2.00000
22 -6.5698 2.00000
23 -6.3193 2.00126
24 -6.2095 2.01211
25 -5.9504 1.97351
26 0.0343 0.00000
27 0.1231 0.00000
28 0.5041 0.00000
29 0.6933 0.00000
30 0.8226 0.00000
31 1.0113 0.00000
32 1.1126 0.00000
33 1.2892 0.00000
34 1.4552 0.00000
35 1.7315 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1825 2.00000
2 -23.9847 2.00000
3 -23.6693 2.00000
4 -23.3349 2.00000
5 -14.0971 2.00000
6 -13.4267 2.00000
7 -12.6331 2.00000
8 -11.5990 2.00000
9 -10.5995 2.00000
10 -9.7249 2.00000
11 -9.4546 2.00000
12 -9.2578 2.00000
13 -9.0230 2.00000
14 -8.5942 2.00000
15 -8.4601 2.00000
16 -8.2196 2.00000
17 -7.9218 2.00000
18 -7.7476 2.00000
19 -7.1279 2.00000
20 -6.9093 2.00000
21 -6.7378 2.00000
22 -6.5714 2.00000
23 -6.3255 2.00108
24 -6.2038 2.01336
25 -5.9602 1.99775
26 0.0112 0.00000
27 0.2422 0.00000
28 0.6092 0.00000
29 0.6675 0.00000
30 0.8036 0.00000
31 0.9748 0.00000
32 1.1905 0.00000
33 1.2611 0.00000
34 1.3997 0.00000
35 1.5513 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9843 2.00000
3 -23.6689 2.00000
4 -23.3344 2.00000
5 -14.0966 2.00000
6 -13.4263 2.00000
7 -12.6340 2.00000
8 -11.5987 2.00000
9 -10.5969 2.00000
10 -9.7248 2.00000
11 -9.4545 2.00000
12 -9.2582 2.00000
13 -9.0219 2.00000
14 -8.5924 2.00000
15 -8.4629 2.00000
16 -8.2207 2.00000
17 -7.9247 2.00000
18 -7.7465 2.00000
19 -7.1258 2.00000
20 -6.9093 2.00000
21 -6.7409 2.00000
22 -6.5698 2.00000
23 -6.3203 2.00123
24 -6.2030 2.01352
25 -5.9539 1.98271
26 0.0514 0.00000
27 0.1891 0.00000
28 0.5786 0.00000
29 0.6549 0.00000
30 0.9372 0.00000
31 1.0846 0.00000
32 1.1447 0.00000
33 1.2807 0.00000
34 1.4320 0.00000
35 1.5410 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
13.677 -16.758 -0.041 -0.019 0.003 0.052 0.024 -0.004
-16.758 20.563 0.052 0.025 -0.004 -0.066 -0.031 0.005
-0.041 0.052 -10.243 0.014 -0.037 12.652 -0.018 0.050
-0.019 0.025 0.014 -10.249 0.063 -0.018 12.661 -0.085
0.003 -0.004 -0.037 0.063 -10.342 0.050 -0.085 12.784
0.052 -0.066 12.652 -0.018 0.050 -15.547 0.024 -0.067
0.024 -0.031 -0.018 12.661 -0.085 0.024 -15.558 0.114
-0.004 0.005 0.050 -0.085 12.784 -0.067 0.114 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.143 0.067 -0.012 0.058 0.027 -0.005
0.574 0.140 0.134 0.062 -0.011 0.026 0.012 -0.002
0.143 0.134 2.265 -0.026 0.074 0.278 -0.018 0.051
0.067 0.062 -0.026 2.293 -0.126 -0.018 0.289 -0.087
-0.012 -0.011 0.074 -0.126 2.462 0.051 -0.087 0.413
0.058 0.026 0.278 -0.018 0.051 0.038 -0.005 0.015
0.027 0.012 -0.018 0.289 -0.087 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.087 0.413 0.015 -0.024 0.077
------------------------ 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 1.94390 912.94977 -68.89739 -56.20229 -50.35572 -598.52760
Hartree 727.89246 1354.37166 733.07690 -55.42124 -24.43137 -425.12776
E(xc) -204.02311 -203.46231 -204.33719 0.05164 -0.05496 -0.36794
Local -1303.90964 -2824.11318 -1259.10968 117.93269 70.88195 1007.91152
n-local 17.13019 16.32360 15.93126 0.54218 -0.56778 -0.25659
augment 6.86767 6.68400 8.20178 -0.51623 0.29253 0.66505
Kinetic 743.00720 726.32179 764.39666 -6.65400 4.33041 15.71960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5582794 -3.3916073 -3.2046103 -0.2672626 0.0950601 0.0162966
in kB -5.7009945 -5.4339563 -5.1343540 -0.4282020 0.1523031 0.0261100
external PRESSURE = -5.4231016 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.175E+03 0.573E+02 0.315E+02 -.191E+03 -.653E+02 -.133E+01 0.169E+02 0.789E+01 -.245E-03 -.265E-03 0.417E-03
-.556E+02 -.389E+02 0.140E+03 0.510E+02 0.342E+02 -.156E+03 0.461E+01 0.479E+01 0.162E+02 0.167E-03 0.119E-03 -.328E-03
0.127E+02 0.505E+02 -.126E+03 0.789E+00 -.515E+02 0.134E+03 -.135E+02 0.953E+00 -.858E+01 -.104E-03 -.231E-03 0.169E-03
0.106E+03 -.163E+03 0.188E+02 -.140E+03 0.171E+03 -.318E+02 0.341E+02 -.855E+01 0.130E+02 -.681E-03 0.649E-03 0.121E-03
0.112E+03 0.133E+03 -.466E+00 -.115E+03 -.135E+03 0.195E+00 0.267E+01 0.214E+01 0.248E+00 -.279E-03 -.122E-03 0.417E-03
-.158E+03 0.656E+02 0.165E+02 0.162E+03 -.664E+02 -.159E+02 -.371E+01 0.754E+00 -.574E+00 0.437E-03 -.579E-03 0.309E-03
0.827E+02 -.265E+02 -.144E+03 -.839E+02 0.277E+02 0.147E+03 0.119E+01 -.117E+01 -.291E+01 -.998E-04 0.464E-03 -.149E-03
-.205E+02 -.144E+03 0.405E+02 0.197E+02 0.147E+03 -.406E+02 0.758E+00 -.320E+01 0.129E+00 -.104E-03 0.947E-03 -.348E-04
0.101E+02 0.433E+02 -.242E+02 -.101E+02 -.459E+02 0.258E+02 0.710E-01 0.267E+01 -.168E+01 -.478E-04 -.692E-04 0.570E-04
0.439E+02 0.128E+02 0.280E+02 -.463E+02 -.127E+02 -.299E+02 0.242E+01 -.189E+00 0.197E+01 -.392E-04 -.300E-04 0.716E-04
-.328E+02 0.289E+02 0.318E+02 0.343E+02 -.307E+02 -.340E+02 -.152E+01 0.176E+01 0.222E+01 0.617E-04 -.926E-04 -.510E-04
-.417E+02 0.488E-01 -.312E+02 0.435E+02 0.550E+00 0.337E+02 -.180E+01 -.619E+00 -.250E+01 0.710E-04 -.185E-04 0.941E-04
0.478E+02 0.262E+01 -.194E+02 -.509E+02 -.304E+01 0.198E+02 0.312E+01 0.450E+00 -.431E+00 -.229E-04 0.308E-04 0.237E-04
-.118E+02 -.115E+02 -.464E+02 0.134E+02 0.120E+02 0.492E+02 -.158E+01 -.546E+00 -.269E+01 -.757E-05 0.483E-04 0.353E-04
0.299E+02 -.231E+02 0.229E+02 -.329E+02 0.239E+02 -.238E+02 0.298E+01 -.679E+00 0.795E+00 -.343E-05 0.859E-04 -.578E-05
-.261E+02 -.269E+02 0.264E+02 0.281E+02 0.283E+02 -.283E+02 -.203E+01 -.140E+01 0.192E+01 -.656E-05 0.866E-04 -.462E-04
-.193E+02 -.286E+02 -.247E+02 0.198E+02 0.295E+02 0.274E+02 -.579E+00 -.976E+00 -.274E+01 -.296E-04 0.926E-04 0.450E-04
-.685E+02 -.589E+02 0.105E+02 0.755E+02 0.625E+02 -.120E+02 -.710E+01 -.363E+01 0.163E+01 -.402E-03 -.860E-04 0.116E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.948E+01 -.239E+02 0.284E-13 -.924E-13 -.622E-13 0.188E+02 0.948E+01 0.239E+02 -.134E-02 0.103E-02 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65906 2.49401 4.76144 0.073490 0.055058 -0.045753
5.55102 4.76039 3.57285 0.002632 0.121189 -0.005911
3.27458 3.78624 6.67172 -0.027982 -0.030514 -0.003055
2.67584 6.43561 6.27321 0.091069 0.007536 -0.007989
3.27466 2.50776 5.64408 -0.049233 -0.057840 -0.024410
5.98060 3.34437 4.27916 -0.031927 -0.051994 0.049116
2.58004 5.14101 7.29957 0.040991 0.067014 -0.083778
5.35833 6.39440 3.66669 0.005802 -0.089515 -0.016296
3.23960 1.24607 6.43892 -0.007167 0.074402 -0.034699
2.11235 2.60059 4.70848 0.059565 -0.003709 0.057266
6.68629 2.52759 3.25975 -0.010942 -0.016183 0.024169
6.83526 3.64211 5.46487 0.001413 -0.021101 -0.006397
1.12045 4.92270 7.50096 0.072524 0.023451 -0.013731
3.31897 5.40298 8.56251 -0.026199 0.030194 0.060860
3.95651 6.72557 3.29045 0.007968 0.048673 -0.026408
6.32589 7.06535 2.75059 -0.029840 -0.009971 0.023681
5.60972 6.87965 5.06828 -0.024493 -0.035166 -0.033253
3.54168 6.84877 6.09705 -0.147671 -0.111525 0.086589
-----------------------------------------------------------------------------------
total drift: 0.007359 0.005539 0.027782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4306496744 eV
energy without entropy= -90.4465834966 energy(sigma->0) = -90.43596095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.943 0.010 4.197
5 0.670 0.955 0.307 1.932
6 0.671 0.956 0.308 1.935
7 0.674 0.958 0.299 1.931
8 0.686 0.976 0.203 1.865
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.277
User time (sec): 161.349
System time (sec): 0.928
Elapsed time (sec): 162.546
Maximum memory used (kb): 888340.
Average memory used (kb): N/A
Minor page faults: 171165
Major page faults: 0
Voluntary context switches: 5813