./iterations/neb0_image02_iter42_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 2024.09.29 22:25:45
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.63 5 1.64
4 0.281 0.635 0.602- 18 0.98 7 1.64
5 0.329 0.245 0.563- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.517 0.716- 13 1.48 14 1.49 3 1.63 4 1.64
8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.48
10 0.215 0.253 0.469- 5 1.48
11 0.668 0.257 0.326- 6 1.48
12 0.684 0.351 0.550- 6 1.49
13 0.123 0.499 0.737- 7 1.48
14 0.341 0.549 0.842- 7 1.49
15 0.387 0.677 0.359- 8 1.48
16 0.613 0.701 0.270- 8 1.51
17 0.571 0.689 0.515- 8 1.51
18 0.337 0.715 0.614- 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)
0.467558050 0.237506410 0.475261760
0.543364410 0.474989320 0.374459370
0.334298590 0.377828720 0.659734480
0.280924240 0.635297710 0.602442510
0.329402170 0.245428920 0.562579940
0.595450500 0.330912090 0.432342000
0.268917880 0.516551760 0.715648050
0.529328330 0.639025090 0.379098760
0.322403180 0.123437060 0.646054370
0.214546590 0.252928770 0.469357090
0.667734730 0.257181830 0.326161430
0.684203010 0.351037840 0.550127520
0.123300620 0.499255630 0.737099280
0.340849110 0.549094740 0.842210570
0.387325210 0.677246060 0.358678050
0.612851540 0.701249130 0.270337940
0.570632540 0.689020180 0.515440000
0.336995450 0.714526710 0.614024870
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)
0.46755805 0.23750641 0.47526176
0.54336441 0.47498932 0.37445937
0.33429859 0.37782872 0.65973448
0.28092424 0.63529771 0.60244251
0.32940217 0.24542892 0.56257994
0.59545050 0.33091209 0.43234200
0.26891788 0.51655176 0.71564805
0.52932833 0.63902509 0.37909876
0.32240318 0.12343706 0.64605437
0.21454659 0.25292877 0.46935709
0.66773473 0.25718183 0.32616143
0.68420301 0.35103784 0.55012752
0.12330062 0.49925563 0.73709928
0.34084911 0.54909474 0.84221057
0.38732521 0.67724606 0.35867805
0.61285154 0.70124913 0.27033794
0.57063254 0.68902018 0.51544000
0.33699545 0.71452671 0.61402487
position of ions in cartesian coordinates (Angst):
4.67558050 2.37506410 4.75261760
5.43364410 4.74989320 3.74459370
3.34298590 3.77828720 6.59734480
2.80924240 6.35297710 6.02442510
3.29402170 2.45428920 5.62579940
5.95450500 3.30912090 4.32342000
2.68917880 5.16551760 7.15648050
5.29328330 6.39025090 3.79098760
3.22403180 1.23437060 6.46054370
2.14546590 2.52928770 4.69357090
6.67734730 2.57181830 3.26161430
6.84203010 3.51037840 5.50127520
1.23300620 4.99255630 7.37099280
3.40849110 5.49094740 8.42210570
3.87325210 6.77246060 3.58678050
6.12851540 7.01249130 2.70337940
5.70632540 6.89020180 5.15440000
3.36995450 7.14526710 6.14024870
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4068 (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) : 0.3686176E+03 (-0.1429927E+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 = 919.73109972
-Hartree energ DENC = -2713.11172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95937513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00634827
eigenvalues EBANDS = -270.67957387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.61764295 eV
energy without entropy = 368.62399122 energy(sigma->0) = 368.61975904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3643135E+03 (-0.3494843E+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 = 919.73109972
-Hartree energ DENC = -2713.11172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95937513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453667
eigenvalues EBANDS = -635.00395594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30414581 eV
energy without entropy = 4.29960915 energy(sigma->0) = 4.30263359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9973038E+02 (-0.9939139E+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 = 919.73109972
-Hartree energ DENC = -2713.11172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95937513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034655
eigenvalues EBANDS = -734.75014455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42623291 eV
energy without entropy = -95.44657946 energy(sigma->0) = -95.43301509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4739023E+01 (-0.4727863E+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 = 919.73109972
-Hartree energ DENC = -2713.11172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95937513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03084313
eigenvalues EBANDS = -739.49966406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16525584 eV
energy without entropy = -100.19609897 energy(sigma->0) = -100.17553689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9241758E-01 (-0.9237819E-01)
number of electron 49.9999909 magnetization
augmentation part 2.6746790 magnetization
Broyden mixing:
rms(total) = 0.22314E+01 rms(broyden)= 0.22303E+01
rms(prec ) = 0.27406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2713.11172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95937513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03028061
eigenvalues EBANDS = -739.59151912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25767342 eV
energy without entropy = -100.28795403 energy(sigma->0) = -100.26776696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625505E+01 (-0.3069984E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1158304 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11751E+01
rms(prec ) = 0.13098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2816.22829038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69738529
PAW double counting = 3119.19883187 -3057.62251642
entropy T*S EENTRO = 0.02069535
eigenvalues EBANDS = -633.06452520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63216859 eV
energy without entropy = -91.65286394 energy(sigma->0) = -91.63906704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8362145E+00 (-0.1830142E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0270767 magnetization
Broyden mixing:
rms(total) = 0.48299E+00 rms(broyden)= 0.48292E+00
rms(prec ) = 0.59052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1368 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2842.92779867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80817871
PAW double counting = 4775.43228821 -4713.98157318
entropy T*S EENTRO = 0.02098920
eigenvalues EBANDS = -607.51428932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79595413 eV
energy without entropy = -90.81694333 energy(sigma->0) = -90.80295053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3873517E+00 (-0.5578811E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0497424 magnetization
Broyden mixing:
rms(total) = 0.16915E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.23150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.2078 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2858.13170610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04456181
PAW double counting = 5494.22877853 -5432.78318241
entropy T*S EENTRO = 0.02042738
eigenvalues EBANDS = -593.15373259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40860246 eV
energy without entropy = -90.42902984 energy(sigma->0) = -90.41541159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9026942E-01 (-0.1419802E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0533762 magnetization
Broyden mixing:
rms(total) = 0.43488E-01 rms(broyden)= 0.43464E-01
rms(prec ) = 0.87582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.3468 1.1117 1.1117 1.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2874.44373373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08213116
PAW double counting = 5810.13721193 -5748.74789572
entropy T*S EENTRO = 0.02059318
eigenvalues EBANDS = -577.73289076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31833304 eV
energy without entropy = -90.33892622 energy(sigma->0) = -90.32519743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6540048E-02 (-0.4182114E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0429390 magnetization
Broyden mixing:
rms(total) = 0.30982E-01 rms(broyden)= 0.30969E-01
rms(prec ) = 0.55092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.2673 2.2673 0.9006 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2882.94302251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43088651
PAW double counting = 5842.33293016 -5780.95636330
entropy T*S EENTRO = 0.02054659
eigenvalues EBANDS = -569.56302135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31179299 eV
energy without entropy = -90.33233958 energy(sigma->0) = -90.31864185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3619782E-02 (-0.6444585E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0442774 magnetization
Broyden mixing:
rms(total) = 0.15509E-01 rms(broyden)= 0.15507E-01
rms(prec ) = 0.34484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.6753 2.0597 1.0595 1.0595 1.1868 1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2884.67765369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41579459
PAW double counting = 5794.92789957 -5733.52055349
entropy T*S EENTRO = 0.02058349
eigenvalues EBANDS = -567.84773415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31541277 eV
energy without entropy = -90.33599626 energy(sigma->0) = -90.32227394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3226419E-02 (-0.6203809E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0484355 magnetization
Broyden mixing:
rms(total) = 0.11922E-01 rms(broyden)= 0.11913E-01
rms(prec ) = 0.22983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.7173 2.5751 0.9614 1.1397 1.1397 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2887.03682114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47734412
PAW double counting = 5789.05969997 -5727.63835410
entropy T*S EENTRO = 0.02066952
eigenvalues EBANDS = -565.56742847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31863919 eV
energy without entropy = -90.33930871 energy(sigma->0) = -90.32552903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.3153898E-02 (-0.9335527E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0482040 magnetization
Broyden mixing:
rms(total) = 0.76929E-02 rms(broyden)= 0.76924E-02
rms(prec ) = 0.14874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
3.6078 2.4734 2.1056 0.9323 1.0830 1.0830 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2888.00483716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46266898
PAW double counting = 5769.16636438 -5707.74014900
entropy T*S EENTRO = 0.02065690
eigenvalues EBANDS = -564.59274810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32179309 eV
energy without entropy = -90.34244999 energy(sigma->0) = -90.32867872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3054323E-02 (-0.1520340E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0464687 magnetization
Broyden mixing:
rms(total) = 0.54137E-02 rms(broyden)= 0.54098E-02
rms(prec ) = 0.90531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
4.4922 2.5703 2.3186 1.1480 1.1480 1.0463 0.9089 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.52884530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50179532
PAW double counting = 5782.57703800 -5721.15260967
entropy T*S EENTRO = 0.02064368
eigenvalues EBANDS = -563.10912036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32484741 eV
energy without entropy = -90.34549109 energy(sigma->0) = -90.33172864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.2539685E-02 (-0.4918967E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0458556 magnetization
Broyden mixing:
rms(total) = 0.34001E-02 rms(broyden)= 0.33983E-02
rms(prec ) = 0.53466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
5.1055 2.6752 2.2326 1.0508 1.0508 1.3562 1.0909 1.0909 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.92487337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50639462
PAW double counting = 5784.34109284 -5722.91863229
entropy T*S EENTRO = 0.02064182
eigenvalues EBANDS = -562.71826163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32738710 eV
energy without entropy = -90.34802892 energy(sigma->0) = -90.33426770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1122127E-02 (-0.3317611E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0470166 magnetization
Broyden mixing:
rms(total) = 0.29006E-02 rms(broyden)= 0.28988E-02
rms(prec ) = 0.42681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8392
5.8274 2.9135 2.5426 1.7564 1.1286 1.1286 1.0377 1.0377 0.9028 0.9778
0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.88694898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49628136
PAW double counting = 5780.47451483 -5719.04884137
entropy T*S EENTRO = 0.02062712
eigenvalues EBANDS = -562.75039310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32850922 eV
energy without entropy = -90.34913634 energy(sigma->0) = -90.33538493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9274030E-03 (-0.1205104E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0471598 magnetization
Broyden mixing:
rms(total) = 0.17264E-02 rms(broyden)= 0.17260E-02
rms(prec ) = 0.23801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
6.3475 2.9502 2.3808 2.1622 1.0099 1.0099 1.1000 1.1000 1.0906 1.0906
0.8724 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.98911925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49708819
PAW double counting = 5782.33526256 -5720.90967623
entropy T*S EENTRO = 0.02062508
eigenvalues EBANDS = -562.64986788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32943663 eV
energy without entropy = -90.35006171 energy(sigma->0) = -90.33631165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2781073E-03 (-0.7365748E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0469353 magnetization
Broyden mixing:
rms(total) = 0.84595E-03 rms(broyden)= 0.84448E-03
rms(prec ) = 0.12595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.0232 3.6176 2.5677 2.1918 1.4182 0.9949 0.9949 1.0913 1.0913 1.0769
1.0769 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.95265534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49463135
PAW double counting = 5782.40106614 -5720.97529701
entropy T*S EENTRO = 0.02062000
eigenvalues EBANDS = -562.68433078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32971473 eV
energy without entropy = -90.35033473 energy(sigma->0) = -90.33658807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1853212E-03 (-0.1304294E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0468790 magnetization
Broyden mixing:
rms(total) = 0.55258E-03 rms(broyden)= 0.55251E-03
rms(prec ) = 0.75886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.4102 4.0259 2.6444 2.4236 1.9124 1.0106 1.0106 1.1091 1.1091 1.0753
1.0753 0.9982 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.94932908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49453006
PAW double counting = 5782.95544656 -5721.52975385
entropy T*S EENTRO = 0.02061084
eigenvalues EBANDS = -562.68765548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32990006 eV
energy without entropy = -90.35051089 energy(sigma->0) = -90.33677033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.9159902E-04 (-0.1646905E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0467603 magnetization
Broyden mixing:
rms(total) = 0.29221E-03 rms(broyden)= 0.29190E-03
rms(prec ) = 0.38706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.6091 4.4366 2.7332 2.4853 1.6298 1.6298 1.0212 1.0212 1.1380 1.1380
1.1054 1.1054 0.9069 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.94562057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49499511
PAW double counting = 5783.14110499 -5721.71572314
entropy T*S EENTRO = 0.02060867
eigenvalues EBANDS = -562.69160762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32999165 eV
energy without entropy = -90.35060032 energy(sigma->0) = -90.33686121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2520316E-04 (-0.2535604E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0467763 magnetization
Broyden mixing:
rms(total) = 0.18234E-03 rms(broyden)= 0.18231E-03
rms(prec ) = 0.23776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.7821 4.6679 2.6042 2.6042 2.0626 2.0626 1.0184 1.0184 1.1531 1.1531
1.0508 1.0508 0.9104 0.9104 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.93688512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49445547
PAW double counting = 5782.81094078 -5721.38561553
entropy T*S EENTRO = 0.02061345
eigenvalues EBANDS = -562.69977682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33001686 eV
energy without entropy = -90.35063031 energy(sigma->0) = -90.33688801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1097993E-04 (-0.2077421E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0468246 magnetization
Broyden mixing:
rms(total) = 0.12762E-03 rms(broyden)= 0.12755E-03
rms(prec ) = 0.16649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.8068 4.8045 2.6994 2.6994 1.9575 1.9575 1.0167 1.0167 1.1011 1.1011
1.0483 1.0483 0.9078 0.9205 0.9205 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.93463179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49427256
PAW double counting = 5782.53937488 -5721.11404749
entropy T*S EENTRO = 0.02061530
eigenvalues EBANDS = -562.70186220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33002784 eV
energy without entropy = -90.35064313 energy(sigma->0) = -90.33689960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1188673E-05 (-0.5005977E-07)
number of electron 49.9999924 magnetization
augmentation part 2.0468246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.73109972
-Hartree energ DENC = -2889.93331460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49423865
PAW double counting = 5782.45479865 -5721.02942248
entropy T*S EENTRO = 0.02061204
eigenvalues EBANDS = -562.70319220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33002903 eV
energy without entropy = -90.35064107 energy(sigma->0) = -90.33689971
--------------------------------------------------------------------------------------------------------
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 -79.6546 2 -79.6617 3 -79.7106 4 -79.6433 5 -93.1166
6 -93.0477 7 -92.9519 8 -92.7447 9 -39.7459 10 -39.7148
11 -39.5865 12 -39.5817 13 -39.4918 14 -39.6145 15 -39.5653
16 -39.6371 17 -39.6837 18 -43.9220
E-fermi : -5.7537 XC(G=0): -2.6435 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.9986 2.00000
3 -23.6595 2.00000
4 -23.3509 2.00000
5 -14.0835 2.00000
6 -13.4553 2.00000
7 -12.6147 2.00000
8 -11.5664 2.00000
9 -10.4900 2.00000
10 -9.8654 2.00000
11 -9.4642 2.00000
12 -9.3506 2.00000
13 -8.9431 2.00000
14 -8.5648 2.00000
15 -8.5250 2.00000
16 -8.1785 2.00000
17 -7.8547 2.00000
18 -7.5806 2.00000
19 -7.1066 2.00000
20 -6.8798 2.00000
21 -6.8424 2.00000
22 -6.4297 2.00002
23 -6.2766 2.00137
24 -6.1036 2.03290
25 -5.9081 1.96522
26 -0.0305 0.00000
27 0.0773 0.00000
28 0.5811 0.00000
29 0.6582 0.00000
30 0.7258 0.00000
31 1.1751 0.00000
32 1.3745 0.00000
33 1.5385 0.00000
34 1.5984 0.00000
35 1.7995 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9992 2.00000
3 -23.6599 2.00000
4 -23.3514 2.00000
5 -14.0837 2.00000
6 -13.4556 2.00000
7 -12.6152 2.00000
8 -11.5669 2.00000
9 -10.4894 2.00000
10 -9.8657 2.00000
11 -9.4660 2.00000
12 -9.3515 2.00000
13 -8.9431 2.00000
14 -8.5651 2.00000
15 -8.5245 2.00000
16 -8.1788 2.00000
17 -7.8557 2.00000
18 -7.5810 2.00000
19 -7.1089 2.00000
20 -6.8811 2.00000
21 -6.8437 2.00000
22 -6.4312 2.00002
23 -6.2781 2.00132
24 -6.0983 2.03510
25 -5.9132 1.97885
26 0.0128 0.00000
27 0.1822 0.00000
28 0.5466 0.00000
29 0.6995 0.00000
30 0.7399 0.00000
31 0.9884 0.00000
32 1.3188 0.00000
33 1.4417 0.00000
34 1.6699 0.00000
35 1.7525 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2474 2.00000
2 -23.9992 2.00000
3 -23.6599 2.00000
4 -23.3514 2.00000
5 -14.0830 2.00000
6 -13.4553 2.00000
7 -12.6173 2.00000
8 -11.5671 2.00000
9 -10.4864 2.00000
10 -9.8652 2.00000
11 -9.4641 2.00000
12 -9.3554 2.00000
13 -8.9424 2.00000
14 -8.5652 2.00000
15 -8.5290 2.00000
16 -8.1799 2.00000
17 -7.8572 2.00000
18 -7.5798 2.00000
19 -7.1072 2.00000
20 -6.8787 2.00000
21 -6.8386 2.00000
22 -6.4358 2.00002
23 -6.2748 2.00143
24 -6.1043 2.03260
25 -5.9027 1.94928
26 -0.0518 0.00000
27 0.1219 0.00000
28 0.5011 0.00000
29 0.6621 0.00000
30 0.9801 0.00000
31 1.0245 0.00000
32 1.1231 0.00000
33 1.5382 0.00000
34 1.6093 0.00000
35 1.6716 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2474 2.00000
2 -23.9992 2.00000
3 -23.6599 2.00000
4 -23.3513 2.00000
5 -14.0838 2.00000
6 -13.4554 2.00000
7 -12.6152 2.00000
8 -11.5671 2.00000
9 -10.4898 2.00000
10 -9.8661 2.00000
11 -9.4656 2.00000
12 -9.3505 2.00000
13 -8.9433 2.00000
14 -8.5646 2.00000
15 -8.5251 2.00000
16 -8.1791 2.00000
17 -7.8558 2.00000
18 -7.5814 2.00000
19 -7.1090 2.00000
20 -6.8778 2.00000
21 -6.8435 2.00000
22 -6.4309 2.00002
23 -6.2777 2.00133
24 -6.1044 2.03256
25 -5.9095 1.96901
26 0.0224 0.00000
27 0.1818 0.00000
28 0.4877 0.00000
29 0.7115 0.00000
30 0.7295 0.00000
31 1.0520 0.00000
32 1.2775 0.00000
33 1.4568 0.00000
34 1.6417 0.00000
35 1.7057 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9992 2.00000
3 -23.6600 2.00000
4 -23.3514 2.00000
5 -14.0830 2.00000
6 -13.4553 2.00000
7 -12.6174 2.00000
8 -11.5669 2.00000
9 -10.4855 2.00000
10 -9.8651 2.00000
11 -9.4655 2.00000
12 -9.3559 2.00000
13 -8.9419 2.00000
14 -8.5651 2.00000
15 -8.5281 2.00000
16 -8.1795 2.00000
17 -7.8577 2.00000
18 -7.5795 2.00000
19 -7.1084 2.00000
20 -6.8797 2.00000
21 -6.8391 2.00000
22 -6.4364 2.00002
23 -6.2757 2.00140
24 -6.0981 2.03521
25 -5.9072 1.96263
26 -0.0230 0.00000
27 0.2003 0.00000
28 0.5855 0.00000
29 0.6615 0.00000
30 0.8504 0.00000
31 1.0869 0.00000
32 1.2064 0.00000
33 1.3201 0.00000
34 1.5638 0.00000
35 1.6319 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2471 2.00000
2 -23.9991 2.00000
3 -23.6599 2.00000
4 -23.3516 2.00000
5 -14.0830 2.00000
6 -13.4552 2.00000
7 -12.6174 2.00000
8 -11.5673 2.00000
9 -10.4859 2.00000
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14 -8.5646 2.00000
15 -8.5286 2.00000
16 -8.1799 2.00000
17 -7.8577 2.00000
18 -7.5799 2.00000
19 -7.1084 2.00000
20 -6.8764 2.00000
21 -6.8388 2.00000
22 -6.4363 2.00002
23 -6.2754 2.00141
24 -6.1041 2.03267
25 -5.9030 1.95004
26 0.0120 0.00000
27 0.1763 0.00000
28 0.4776 0.00000
29 0.7080 0.00000
30 0.8473 0.00000
31 1.0440 0.00000
32 1.1754 0.00000
33 1.4577 0.00000
34 1.5106 0.00000
35 1.7050 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9991 2.00000
3 -23.6598 2.00000
4 -23.3515 2.00000
5 -14.0837 2.00000
6 -13.4555 2.00000
7 -12.6153 2.00000
8 -11.5670 2.00000
9 -10.4889 2.00000
10 -9.8659 2.00000
11 -9.4668 2.00000
12 -9.3509 2.00000
13 -8.9428 2.00000
14 -8.5646 2.00000
15 -8.5240 2.00000
16 -8.1788 2.00000
17 -7.8564 2.00000
18 -7.5812 2.00000
19 -7.1106 2.00000
20 -6.8785 2.00000
21 -6.8437 2.00000
22 -6.4315 2.00002
23 -6.2785 2.00131
24 -6.0982 2.03513
25 -5.9137 1.98021
26 0.0369 0.00000
27 0.2735 0.00000
28 0.6079 0.00000
29 0.6386 0.00000
30 0.8483 0.00000
31 0.9697 0.00000
32 1.2231 0.00000
33 1.3381 0.00000
34 1.5045 0.00000
35 1.6346 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2470 2.00000
2 -23.9987 2.00000
3 -23.6594 2.00000
4 -23.3511 2.00000
5 -14.0828 2.00000
6 -13.4550 2.00000
7 -12.6172 2.00000
8 -11.5667 2.00000
9 -10.4848 2.00000
10 -9.8652 2.00000
11 -9.4660 2.00000
12 -9.3551 2.00000
13 -8.9412 2.00000
14 -8.5641 2.00000
15 -8.5272 2.00000
16 -8.1793 2.00000
17 -7.8579 2.00000
18 -7.5790 2.00000
19 -7.1096 2.00000
20 -6.8768 2.00000
21 -6.8383 2.00000
22 -6.4365 2.00002
23 -6.2756 2.00140
24 -6.0976 2.03539
25 -5.9070 1.96210
26 0.0275 0.00000
27 0.2469 0.00000
28 0.5753 0.00000
29 0.6161 0.00000
30 0.9542 0.00000
31 1.1314 0.00000
32 1.1948 0.00000
33 1.3316 0.00000
34 1.5271 0.00000
35 1.5850 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.752 -0.048 -0.022 0.006 0.060 0.028 -0.007
-16.752 20.555 0.061 0.028 -0.008 -0.077 -0.035 0.009
-0.048 0.061 -10.245 0.012 -0.037 12.654 -0.016 0.050
-0.022 0.028 0.012 -10.244 0.060 -0.016 12.653 -0.081
0.006 -0.008 -0.037 0.060 -10.336 0.050 -0.081 12.776
0.060 -0.077 12.654 -0.016 0.050 -15.549 0.021 -0.067
0.028 -0.035 -0.016 12.653 -0.081 0.021 -15.548 0.109
-0.007 0.009 0.050 -0.081 12.776 -0.067 0.109 -15.713
total augmentation occupancy for first ion, spin component: 1
3.016 0.575 0.168 0.076 -0.021 0.068 0.031 -0.008
0.575 0.142 0.155 0.071 -0.019 0.031 0.014 -0.004
0.168 0.155 2.279 -0.022 0.073 0.286 -0.015 0.051
0.076 0.071 -0.022 2.292 -0.123 -0.015 0.287 -0.083
-0.021 -0.019 0.073 -0.123 2.461 0.051 -0.084 0.411
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.287 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 0.076
------------------------ 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 -31.99626 1077.19386 -125.46859 -58.81862 -39.78636 -592.26060
Hartree 731.86712 1465.48120 692.59304 -61.76791 -25.76045 -436.09617
E(xc) -204.43623 -203.45435 -204.53160 0.11568 0.01486 -0.27140
Local -1286.46800 -3085.95798 -1163.20193 129.29443 66.22126 1019.62360
n-local 17.30225 16.60534 15.82210 -0.09888 -0.69392 -0.17641
augment 7.62187 5.96557 8.26895 -0.62467 0.02380 0.23819
Kinetic 756.40572 713.78921 766.34321 -8.10215 -0.03057 8.31887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1704761 -2.8440956 -2.6417599 -0.0021022 -0.0113805 -0.6239247
in kB -3.4774875 -4.5567455 -4.2325678 -0.0033681 -0.0182336 -0.9996380
external PRESSURE = -4.0889336 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.191E+03 0.638E+02 0.382E+02 -.211E+03 -.728E+02 -.236E+01 0.195E+02 0.891E+01 0.722E-04 -.258E-03 0.143E-03
-.551E+02 -.437E+02 0.136E+03 0.473E+02 0.396E+02 -.149E+03 0.787E+01 0.404E+01 0.126E+02 0.296E-03 0.588E-04 -.234E-04
0.164E+02 0.531E+02 -.137E+03 -.225E+01 -.548E+02 0.145E+03 -.141E+02 0.135E+01 -.819E+01 -.112E-03 -.259E-03 0.160E-03
0.101E+03 -.144E+03 0.372E+02 -.123E+03 0.136E+03 -.646E+02 0.217E+02 0.895E+01 0.274E+02 0.114E-03 0.346E-03 0.243E-03
0.119E+03 0.135E+03 -.719E+01 -.122E+03 -.137E+03 0.656E+01 0.245E+01 0.238E+01 0.711E+00 -.364E-03 -.340E-03 0.149E-03
-.166E+03 0.611E+02 0.242E+02 0.170E+03 -.624E+02 -.237E+02 -.368E+01 0.130E+01 -.540E+00 0.426E-03 -.359E-04 0.866E-05
0.830E+02 -.368E+02 -.152E+03 -.850E+02 0.382E+02 0.155E+03 0.183E+01 -.115E+01 -.265E+01 -.906E-04 0.285E-03 0.685E-04
-.320E+02 -.145E+03 0.487E+02 0.306E+02 0.149E+03 -.485E+02 0.138E+01 -.342E+01 -.730E-01 0.233E-04 0.276E-03 0.364E-04
0.117E+02 0.427E+02 -.263E+02 -.118E+02 -.454E+02 0.282E+02 0.145E+00 0.265E+01 -.181E+01 -.390E-04 -.566E-04 0.266E-05
0.450E+02 0.137E+02 0.280E+02 -.476E+02 -.135E+02 -.301E+02 0.247E+01 -.154E+00 0.204E+01 -.311E-04 -.541E-04 0.387E-04
-.339E+02 0.263E+02 0.339E+02 0.355E+02 -.279E+02 -.363E+02 -.158E+01 0.162E+01 0.230E+01 0.427E-04 -.532E-04 -.123E-04
-.433E+02 0.231E+01 -.306E+02 0.452E+02 -.182E+01 0.331E+02 -.189E+01 -.401E+00 -.249E+01 0.539E-04 -.222E-04 0.226E-04
0.489E+02 0.567E+00 -.206E+02 -.521E+02 -.103E+01 0.211E+02 0.315E+01 0.323E+00 -.453E+00 -.309E-04 -.113E-04 0.251E-04
-.114E+02 -.136E+02 -.472E+02 0.129E+02 0.143E+02 0.499E+02 -.150E+01 -.643E+00 -.268E+01 0.632E-05 0.220E-04 0.357E-04
0.285E+02 -.255E+02 0.239E+02 -.316E+02 0.263E+02 -.244E+02 0.306E+01 -.787E+00 0.392E+00 0.247E-04 0.656E-04 0.131E-04
-.234E+02 -.255E+02 0.306E+02 0.250E+02 0.266E+02 -.326E+02 -.166E+01 -.126E+01 0.221E+01 0.189E-05 0.605E-04 -.802E-05
-.241E+02 -.287E+02 -.246E+02 0.250E+02 0.297E+02 0.271E+02 -.820E+00 -.962E+00 -.268E+01 -.157E-04 0.556E-04 0.108E-04
-.409E+02 -.893E+02 -.146E+02 0.453E+02 0.955E+02 0.154E+02 -.454E+01 -.666E+01 -.745E+00 -.551E-04 -.471E-04 0.820E-05
-----------------------------------------------------------------------------------------------
-.119E+02 -.267E+02 -.342E+02 0.000E+00 -.142E-13 -.817E-13 0.119E+02 0.267E+02 0.342E+02 0.322E-03 0.318E-04 0.923E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67558 2.37506 4.75262 0.057373 -0.066910 -0.049483
5.43364 4.74989 3.74459 0.096859 -0.002784 -0.072568
3.34299 3.77829 6.59734 0.037454 -0.359426 -0.100068
2.80924 6.35298 6.02443 0.225729 0.574364 -0.027351
3.29402 2.45429 5.62580 0.035407 0.134140 0.084900
5.95450 3.30912 4.32342 0.097434 0.013859 -0.042709
2.68918 5.16552 7.15648 -0.175279 0.191213 0.267287
5.29328 6.39025 3.79099 0.032592 0.099584 0.058267
3.22403 1.23437 6.46054 -0.016403 -0.097948 0.116419
2.14547 2.52929 4.69357 -0.142052 0.040409 -0.066011
6.67735 2.57182 3.26161 0.002001 0.016309 -0.119810
6.84203 3.51038 5.50128 -0.020782 0.094152 0.065474
1.23301 4.99256 7.37099 -0.078806 -0.138534 0.053377
3.40849 5.49095 8.42211 0.003447 0.091773 -0.063097
3.87325 6.77246 3.58678 -0.019757 0.007458 -0.125795
6.12852 7.01249 2.70338 -0.030218 -0.130371 0.234781
5.70633 6.89020 5.15440 0.070922 -0.002953 -0.238120
3.36995 7.14527 6.14025 -0.175922 -0.464335 0.024506
-----------------------------------------------------------------------------------
total drift: -0.008105 -0.031986 0.005932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3300290259 eV
energy without entropy= -90.3506410676 energy(sigma->0) = -90.33689971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.975 0.005 4.218
2 1.231 2.979 0.005 4.215
3 1.235 2.982 0.005 4.221
4 1.242 2.952 0.010 4.204
5 0.673 0.964 0.310 1.948
6 0.671 0.961 0.311 1.943
7 0.673 0.970 0.310 1.953
8 0.686 0.970 0.203 1.858
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 162.916
User time (sec): 162.104
System time (sec): 0.812
Elapsed time (sec): 163.078
Maximum memory used (kb): 893080.
Average memory used (kb): N/A
Minor page faults: 165267
Major page faults: 0
Voluntary context switches: 3282