iterations/neb0_image04_iter191_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 05:24:09
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 0.253 0.489- 6 1.64 5 1.64
2 0.544 0.500 0.416- 6 1.63 8 1.65
3 0.293 0.350 0.676- 5 1.64 7 1.64
4 0.284 0.589 0.564- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.347 0.444- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.254 0.507 0.705- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.563 0.663 0.399- 15 1.48 17 1.50 16 1.50 2 1.65
9 0.340 0.105 0.650- 5 1.49
10 0.216 0.219 0.471- 5 1.49
11 0.648 0.291 0.316- 6 1.49
12 0.693 0.345 0.554- 6 1.50
13 0.111 0.517 0.744- 7 1.49
14 0.341 0.556 0.814- 7 1.48
15 0.434 0.733 0.421- 8 1.48
16 0.610 0.691 0.259- 8 1.50
17 0.664 0.712 0.499- 8 1.50
18 0.231 0.666 0.539- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465734360 0.253281070 0.488695070
0.544045090 0.500009300 0.416055740
0.293258500 0.350236420 0.676359850
0.283608040 0.588590350 0.564498910
0.325728560 0.229558490 0.570828270
0.592611880 0.346758460 0.443524210
0.253790360 0.506555640 0.704586370
0.563116480 0.663027330 0.399256260
0.340242030 0.104919580 0.650261470
0.215766780 0.218893680 0.471438700
0.647846830 0.290885110 0.316468470
0.693310050 0.344918820 0.554132900
0.110881950 0.517046360 0.743625010
0.340907750 0.556088330 0.813829050
0.434057320 0.732684600 0.420890460
0.609981590 0.691250770 0.259251720
0.663749300 0.712015290 0.498733960
0.231449160 0.665798280 0.538621670
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)
0.46573436 0.25328107 0.48869507
0.54404509 0.50000930 0.41605574
0.29325850 0.35023642 0.67635985
0.28360804 0.58859035 0.56449891
0.32572856 0.22955849 0.57082827
0.59261188 0.34675846 0.44352421
0.25379036 0.50655564 0.70458637
0.56311648 0.66302733 0.39925626
0.34024203 0.10491958 0.65026147
0.21576678 0.21889368 0.47143870
0.64784683 0.29088511 0.31646847
0.69331005 0.34491882 0.55413290
0.11088195 0.51704636 0.74362501
0.34090775 0.55608833 0.81382905
0.43405732 0.73268460 0.42089046
0.60998159 0.69125077 0.25925172
0.66374930 0.71201529 0.49873396
0.23144916 0.66579828 0.53862167
position of ions in cartesian coordinates (Angst):
4.65734360 2.53281070 4.88695070
5.44045090 5.00009300 4.16055740
2.93258500 3.50236420 6.76359850
2.83608040 5.88590350 5.64498910
3.25728560 2.29558490 5.70828270
5.92611880 3.46758460 4.43524210
2.53790360 5.06555640 7.04586370
5.63116480 6.63027330 3.99256260
3.40242030 1.04919580 6.50261470
2.15766780 2.18893680 4.71438700
6.47846830 2.90885110 3.16468470
6.93310050 3.44918820 5.54132900
1.10881950 5.17046360 7.43625010
3.40907750 5.56088330 8.13829050
4.34057320 7.32684600 4.20890460
6.09981590 6.91250770 2.59251720
6.63749300 7.12015290 4.98733960
2.31449160 6.65798280 5.38621670
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3632391E+03 (-0.1435725E+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 = 935.21382126
-Hartree energ DENC = -2728.49203211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90445206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197496
eigenvalues EBANDS = -276.11392177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.23911239 eV
energy without entropy = 363.23713743 energy(sigma->0) = 363.23845407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3621179E+03 (-0.3493157E+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 = 935.21382126
-Hartree energ DENC = -2728.49203211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90445206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295119
eigenvalues EBANDS = -638.23284620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.12116419 eV
energy without entropy = 1.11821300 energy(sigma->0) = 1.12018046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9730760E+02 (-0.9701073E+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 = 935.21382126
-Hartree energ DENC = -2728.49203211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90445206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02224670
eigenvalues EBANDS = -735.55973852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18643262 eV
energy without entropy = -96.20867932 energy(sigma->0) = -96.19384819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4097854E+01 (-0.4087977E+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 = 935.21382126
-Hartree energ DENC = -2728.49203211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90445206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02697612
eigenvalues EBANDS = -739.66232200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28428669 eV
energy without entropy = -100.31126281 energy(sigma->0) = -100.29327873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7772241E-01 (-0.7769562E-01)
number of electron 49.9999881 magnetization
augmentation part 2.6860925 magnetization
Broyden mixing:
rms(total) = 0.22357E+01 rms(broyden)= 0.22346E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2728.49203211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90445206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665578
eigenvalues EBANDS = -739.73972408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36200910 eV
energy without entropy = -100.38866488 energy(sigma->0) = -100.37089436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8712649E+01 (-0.3113734E+01)
number of electron 49.9999900 magnetization
augmentation part 2.1222927 magnetization
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
1.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2832.87267446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65491429
PAW double counting = 3117.71925064 -3056.15733436
entropy T*S EENTRO = 0.02576805
eigenvalues EBANDS = -631.86825640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64935978 eV
energy without entropy = -91.67512782 energy(sigma->0) = -91.65794912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8639692E+00 (-0.1785239E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0379028 magnetization
Broyden mixing:
rms(total) = 0.48268E+00 rms(broyden)= 0.48261E+00
rms(prec ) = 0.59295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.1321 1.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2860.08076865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77321945
PAW double counting = 4747.59869320 -4686.16167637
entropy T*S EENTRO = 0.02592545
eigenvalues EBANDS = -605.78975615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78539061 eV
energy without entropy = -90.81131607 energy(sigma->0) = -90.79403243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4100647E+00 (-0.5655864E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0583138 magnetization
Broyden mixing:
rms(total) = 0.16460E+00 rms(broyden)= 0.16458E+00
rms(prec ) = 0.23172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.1758 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2876.40371883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06756649
PAW double counting = 5489.46794885 -5428.04604511
entropy T*S EENTRO = 0.02488402
eigenvalues EBANDS = -590.33493382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37532596 eV
energy without entropy = -90.40020997 energy(sigma->0) = -90.38362063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9427822E-01 (-0.1252760E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0624047 magnetization
Broyden mixing:
rms(total) = 0.47607E-01 rms(broyden)= 0.47561E-01
rms(prec ) = 0.96869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.2824 1.1441 1.1441 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2892.26308712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05013647
PAW double counting = 5781.61297347 -5720.24179901
entropy T*S EENTRO = 0.02664789
eigenvalues EBANDS = -575.31489189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28104774 eV
energy without entropy = -90.30769563 energy(sigma->0) = -90.28993037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9296500E-02 (-0.2948585E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0557105 magnetization
Broyden mixing:
rms(total) = 0.32549E-01 rms(broyden)= 0.32540E-01
rms(prec ) = 0.67872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.2314 1.7167 1.0723 1.0723 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2898.13978160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30558431
PAW double counting = 5812.13355392 -5750.77360620
entropy T*S EENTRO = 0.02557536
eigenvalues EBANDS = -569.67204948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27175124 eV
energy without entropy = -90.29732659 energy(sigma->0) = -90.28027636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2080993E-02 (-0.1145835E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0545045 magnetization
Broyden mixing:
rms(total) = 0.22568E-01 rms(broyden)= 0.22535E-01
rms(prec ) = 0.48284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
2.3795 2.3795 1.0586 1.0586 0.8399 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2902.39370080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40824644
PAW double counting = 5790.24490584 -5728.86342825
entropy T*S EENTRO = 0.02471494
eigenvalues EBANDS = -565.54354286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27383223 eV
energy without entropy = -90.29854716 energy(sigma->0) = -90.28207054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2160540E-02 (-0.2929114E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0542310 magnetization
Broyden mixing:
rms(total) = 0.12078E-01 rms(broyden)= 0.12039E-01
rms(prec ) = 0.28334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.6251 2.6251 1.1855 1.1855 0.9834 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2905.41573357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48798680
PAW double counting = 5777.74703165 -5716.35416566
entropy T*S EENTRO = 0.02587241
eigenvalues EBANDS = -562.61595686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27599277 eV
energy without entropy = -90.30186518 energy(sigma->0) = -90.28461691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4183515E-02 (-0.2643099E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0564205 magnetization
Broyden mixing:
rms(total) = 0.96042E-02 rms(broyden)= 0.96008E-02
rms(prec ) = 0.18598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
3.1534 2.4626 1.8448 1.1374 1.1374 0.9410 0.7775 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2906.73339482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47816314
PAW double counting = 5756.75905628 -5695.34737599
entropy T*S EENTRO = 0.02531125
eigenvalues EBANDS = -561.31090860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28017629 eV
energy without entropy = -90.30548754 energy(sigma->0) = -90.28861337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3718077E-02 (-0.1151278E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0555754 magnetization
Broyden mixing:
rms(total) = 0.39212E-02 rms(broyden)= 0.39188E-02
rms(prec ) = 0.93096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
4.5455 2.6233 2.1731 1.1467 1.1467 1.0310 0.9642 0.7617 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2908.41500870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52000451
PAW double counting = 5762.00729944 -5700.59740203
entropy T*S EENTRO = 0.02545812
eigenvalues EBANDS = -559.67321815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28389436 eV
energy without entropy = -90.30935248 energy(sigma->0) = -90.29238040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2703822E-02 (-0.4768872E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0546829 magnetization
Broyden mixing:
rms(total) = 0.33210E-02 rms(broyden)= 0.33196E-02
rms(prec ) = 0.61500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
4.9314 2.6322 2.3530 1.1589 1.1589 1.2074 1.2074 0.9493 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2908.95068656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51772888
PAW double counting = 5759.61593683 -5698.20657176
entropy T*S EENTRO = 0.02537751
eigenvalues EBANDS = -559.13735554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28659818 eV
energy without entropy = -90.31197570 energy(sigma->0) = -90.29505736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.2372936E-02 (-0.3906563E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0553907 magnetization
Broyden mixing:
rms(total) = 0.25634E-02 rms(broyden)= 0.25596E-02
rms(prec ) = 0.42466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
6.0501 2.8866 2.4130 1.8904 1.1270 1.1270 0.7713 0.7713 0.9746 0.9746
0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.04398400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51093480
PAW double counting = 5759.16232254 -5697.75223102
entropy T*S EENTRO = 0.02553385
eigenvalues EBANDS = -559.04051976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28897112 eV
energy without entropy = -90.31450497 energy(sigma->0) = -90.29748240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7499647E-03 (-0.8905123E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0553612 magnetization
Broyden mixing:
rms(total) = 0.19931E-02 rms(broyden)= 0.19925E-02
rms(prec ) = 0.28643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
6.1424 2.8545 2.3417 2.0253 1.1372 1.1372 1.0492 1.0492 0.7712 0.7712
0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02944141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50636654
PAW double counting = 5758.76168528 -5697.35219899
entropy T*S EENTRO = 0.02544082
eigenvalues EBANDS = -559.05054578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28972108 eV
energy without entropy = -90.31516190 energy(sigma->0) = -90.29820136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.4263923E-03 (-0.1457526E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0550121 magnetization
Broyden mixing:
rms(total) = 0.12939E-02 rms(broyden)= 0.12919E-02
rms(prec ) = 0.18781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
6.7807 3.4014 2.4533 2.1608 1.0230 1.0230 1.1457 1.1457 1.0627 0.9640
0.9640 0.7708 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.05621922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50695112
PAW double counting = 5760.19461746 -5698.78535037
entropy T*S EENTRO = 0.02541861
eigenvalues EBANDS = -559.02453754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29014748 eV
energy without entropy = -90.31556608 energy(sigma->0) = -90.29862035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2313644E-03 (-0.3016464E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0550676 magnetization
Broyden mixing:
rms(total) = 0.88107E-03 rms(broyden)= 0.88096E-03
rms(prec ) = 0.12012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
7.1522 3.9649 2.6063 2.3564 1.6513 1.1292 1.1292 0.9768 0.9768 0.8980
0.7698 0.7698 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02725453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50511634
PAW double counting = 5760.33037992 -5698.92066964
entropy T*S EENTRO = 0.02542252
eigenvalues EBANDS = -559.05234591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29037884 eV
energy without entropy = -90.31580136 energy(sigma->0) = -90.29885301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1119349E-03 (-0.1691563E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0551129 magnetization
Broyden mixing:
rms(total) = 0.46684E-03 rms(broyden)= 0.46666E-03
rms(prec ) = 0.64182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
7.3714 4.3187 2.5577 2.5577 1.7179 0.9998 0.9998 1.2793 1.1675 1.1675
1.0311 0.9329 0.9329 0.7707 0.7707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02603284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50530359
PAW double counting = 5760.22218720 -5698.81229199
entropy T*S EENTRO = 0.02541842
eigenvalues EBANDS = -559.05404763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29049078 eV
energy without entropy = -90.31590920 energy(sigma->0) = -90.29896358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.7117467E-04 (-0.1279558E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0550752 magnetization
Broyden mixing:
rms(total) = 0.15768E-03 rms(broyden)= 0.15703E-03
rms(prec ) = 0.23217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
7.6602 4.7654 2.8112 2.6120 2.0512 1.5190 0.9961 0.9961 1.1469 1.1469
0.7706 0.7706 1.0036 1.0036 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02385815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50552899
PAW double counting = 5759.78014901 -5698.37035697
entropy T*S EENTRO = 0.02542661
eigenvalues EBANDS = -559.05642390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29056195 eV
energy without entropy = -90.31598856 energy(sigma->0) = -90.29903749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1531588E-04 (-0.3265870E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0550931 magnetization
Broyden mixing:
rms(total) = 0.17827E-03 rms(broyden)= 0.17819E-03
rms(prec ) = 0.23159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
7.6689 4.8385 2.8568 2.5574 2.0624 1.0194 1.0194 1.1182 1.1182 1.2833
0.7705 0.7705 1.1015 1.1015 0.9531 0.9531 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02372921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50559735
PAW double counting = 5759.65091396 -5698.24110873
entropy T*S EENTRO = 0.02542601
eigenvalues EBANDS = -559.05664911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29057727 eV
energy without entropy = -90.31600328 energy(sigma->0) = -90.29905260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2511836E-05 (-0.6437849E-07)
number of electron 49.9999902 magnetization
augmentation part 2.0550931 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 935.21382126
-Hartree energ DENC = -2909.02531822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50566209
PAW double counting = 5759.67072424 -5698.26092856
entropy T*S EENTRO = 0.02542563
eigenvalues EBANDS = -559.05511742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29057978 eV
energy without entropy = -90.31600541 energy(sigma->0) = -90.29905499
--------------------------------------------------------------------------------------------------------
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 -79.6400 2 -79.5629 3 -79.5933 4 -79.5415 5 -93.0509
6 -93.0669 7 -92.8889 8 -92.6503 9 -39.6083 10 -39.5948
11 -39.5878 12 -39.5907 13 -39.4960 14 -39.4047 15 -39.6090
16 -39.5117 17 -39.6000 18 -43.9926
E-fermi : -5.6793 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1836 2.00000
2 -23.9099 2.00000
3 -23.5744 2.00000
4 -23.2675 2.00000
5 -14.0890 2.00000
6 -13.4024 2.00000
7 -12.5388 2.00000
8 -11.5096 2.00000
9 -10.4098 2.00000
10 -9.8511 2.00000
11 -9.3129 2.00000
12 -9.2901 2.00000
13 -8.7892 2.00000
14 -8.7221 2.00000
15 -8.3629 2.00000
16 -8.0499 2.00000
17 -7.8131 2.00000
18 -7.2635 2.00000
19 -7.1822 2.00000
20 -7.0663 2.00000
21 -6.6922 2.00000
22 -6.3578 2.00002
23 -6.1704 2.00282
24 -5.8806 2.05164
25 -5.8263 1.94301
26 -0.0630 0.00000
27 0.1979 0.00000
28 0.5115 0.00000
29 0.6604 0.00000
30 0.9656 0.00000
31 1.1808 0.00000
32 1.4103 0.00000
33 1.5165 0.00000
34 1.5932 0.00000
35 1.7983 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1841 2.00000
2 -23.9104 2.00000
3 -23.5747 2.00000
4 -23.2681 2.00000
5 -14.0892 2.00000
6 -13.4027 2.00000
7 -12.5392 2.00000
8 -11.5105 2.00000
9 -10.4084 2.00000
10 -9.8520 2.00000
11 -9.3162 2.00000
12 -9.2899 2.00000
13 -8.7887 2.00000
14 -8.7214 2.00000
15 -8.3633 2.00000
16 -8.0512 2.00000
17 -7.8137 2.00000
18 -7.2634 2.00000
19 -7.1826 2.00000
20 -7.0683 2.00000
21 -6.6930 2.00000
22 -6.3600 2.00002
23 -6.1715 2.00275
24 -5.8768 2.04762
25 -5.8320 1.96049
26 0.1256 0.00000
27 0.2592 0.00000
28 0.4880 0.00000
29 0.5807 0.00000
30 0.8986 0.00000
31 1.0250 0.00000
32 1.3454 0.00000
33 1.4244 0.00000
34 1.6103 0.00000
35 1.7113 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9103 2.00000
3 -23.5748 2.00000
4 -23.2682 2.00000
5 -14.0887 2.00000
6 -13.4027 2.00000
7 -12.5407 2.00000
8 -11.5105 2.00000
9 -10.4048 2.00000
10 -9.8537 2.00000
11 -9.3157 2.00000
12 -9.2944 2.00000
13 -8.7891 2.00000
14 -8.7163 2.00000
15 -8.3646 2.00000
16 -8.0519 2.00000
17 -7.8179 2.00000
18 -7.2601 2.00000
19 -7.1836 2.00000
20 -7.0682 2.00000
21 -6.6921 2.00000
22 -6.3542 2.00002
23 -6.1754 2.00253
24 -5.8818 2.05280
25 -5.8231 1.93281
26 0.0048 0.00000
27 0.2682 0.00000
28 0.4934 0.00000
29 0.6951 0.00000
30 0.9052 0.00000
31 1.0551 0.00000
32 1.1560 0.00000
33 1.5606 0.00000
34 1.7094 0.00000
35 1.7768 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9103 2.00000
3 -23.5747 2.00000
4 -23.2681 2.00000
5 -14.0892 2.00000
6 -13.4026 2.00000
7 -12.5392 2.00000
8 -11.5104 2.00000
9 -10.4097 2.00000
10 -9.8516 2.00000
11 -9.3133 2.00000
12 -9.2908 2.00000
13 -8.7893 2.00000
14 -8.7226 2.00000
15 -8.3631 2.00000
16 -8.0516 2.00000
17 -7.8134 2.00000
18 -7.2638 2.00000
19 -7.1829 2.00000
20 -7.0674 2.00000
21 -6.6930 2.00000
22 -6.3580 2.00002
23 -6.1713 2.00276
24 -5.8808 2.05178
25 -5.8279 1.94799
26 -0.0048 0.00000
27 0.2223 0.00000
28 0.5689 0.00000
29 0.7133 0.00000
30 0.7310 0.00000
31 1.2561 0.00000
32 1.3403 0.00000
33 1.4574 0.00000
34 1.6016 0.00000
35 1.6768 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9103 2.00000
3 -23.5748 2.00000
4 -23.2682 2.00000
5 -14.0887 2.00000
6 -13.4027 2.00000
7 -12.5406 2.00000
8 -11.5105 2.00000
9 -10.4031 2.00000
10 -9.8543 2.00000
11 -9.3185 2.00000
12 -9.2937 2.00000
13 -8.7881 2.00000
14 -8.7148 2.00000
15 -8.3646 2.00000
16 -8.0526 2.00000
17 -7.8181 2.00000
18 -7.2594 2.00000
19 -7.1834 2.00000
20 -7.0694 2.00000
21 -6.6921 2.00000
22 -6.3558 2.00002
23 -6.1756 2.00251
24 -5.8773 2.04818
25 -5.8278 1.94771
26 0.1876 0.00000
27 0.3227 0.00000
28 0.5190 0.00000
29 0.6001 0.00000
30 0.8313 0.00000
31 1.0392 0.00000
32 1.2032 0.00000
33 1.3949 0.00000
34 1.4443 0.00000
35 1.6938 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9103 2.00000
3 -23.5747 2.00000
4 -23.2682 2.00000
5 -14.0887 2.00000
6 -13.4026 2.00000
7 -12.5407 2.00000
8 -11.5104 2.00000
9 -10.4044 2.00000
10 -9.8540 2.00000
11 -9.3156 2.00000
12 -9.2947 2.00000
13 -8.7887 2.00000
14 -8.7162 2.00000
15 -8.3643 2.00000
16 -8.0529 2.00000
17 -7.8178 2.00000
18 -7.2596 2.00000
19 -7.1832 2.00000
20 -7.0684 2.00000
21 -6.6919 2.00000
22 -6.3538 2.00002
23 -6.1758 2.00250
24 -5.8814 2.05246
25 -5.8241 1.93602
26 0.0271 0.00000
27 0.3078 0.00000
28 0.5448 0.00000
29 0.7005 0.00000
30 0.8870 0.00000
31 0.9909 0.00000
32 1.3041 0.00000
33 1.4544 0.00000
34 1.5337 0.00000
35 1.6278 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9104 2.00000
3 -23.5745 2.00000
4 -23.2682 2.00000
5 -14.0892 2.00000
6 -13.4027 2.00000
7 -12.5393 2.00000
8 -11.5105 2.00000
9 -10.4080 2.00000
10 -9.8523 2.00000
11 -9.3163 2.00000
12 -9.2901 2.00000
13 -8.7883 2.00000
14 -8.7211 2.00000
15 -8.3631 2.00000
16 -8.0521 2.00000
17 -7.8136 2.00000
18 -7.2627 2.00000
19 -7.1826 2.00000
20 -7.0687 2.00000
21 -6.6929 2.00000
22 -6.3595 2.00002
23 -6.1716 2.00274
24 -5.8762 2.04694
25 -5.8329 1.96302
26 0.1201 0.00000
27 0.2960 0.00000
28 0.5627 0.00000
29 0.6949 0.00000
30 0.9152 0.00000
31 0.9817 0.00000
32 1.2398 0.00000
33 1.3691 0.00000
34 1.5179 0.00000
35 1.6417 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1836 2.00000
2 -23.9100 2.00000
3 -23.5743 2.00000
4 -23.2678 2.00000
5 -14.0886 2.00000
6 -13.4024 2.00000
7 -12.5405 2.00000
8 -11.5102 2.00000
9 -10.4026 2.00000
10 -9.8543 2.00000
11 -9.3182 2.00000
12 -9.2936 2.00000
13 -8.7874 2.00000
14 -8.7145 2.00000
15 -8.3638 2.00000
16 -8.0532 2.00000
17 -7.8176 2.00000
18 -7.2583 2.00000
19 -7.1823 2.00000
20 -7.0691 2.00000
21 -6.6913 2.00000
22 -6.3547 2.00002
23 -6.1757 2.00251
24 -5.8764 2.04721
25 -5.8282 1.94907
26 0.1742 0.00000
27 0.3551 0.00000
28 0.5782 0.00000
29 0.6267 0.00000
30 0.8988 0.00000
31 1.0952 0.00000
32 1.1835 0.00000
33 1.3412 0.00000
34 1.4901 0.00000
35 1.6129 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.034 -0.018 0.006 0.042 0.022 -0.008
-16.754 20.557 0.043 0.023 -0.008 -0.054 -0.029 0.010
-0.034 0.043 -10.243 0.020 -0.051 12.651 -0.027 0.069
-0.018 0.023 0.020 -10.238 0.060 -0.027 12.645 -0.080
0.006 -0.008 -0.051 0.060 -10.331 0.069 -0.080 12.769
0.042 -0.054 12.651 -0.027 0.069 -15.545 0.036 -0.092
0.022 -0.029 -0.027 12.645 -0.080 0.036 -15.536 0.107
-0.008 0.010 0.069 -0.080 12.769 -0.092 0.107 -15.703
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.117 0.061 -0.021 0.047 0.025 -0.008
0.578 0.140 0.109 0.057 -0.019 0.021 0.011 -0.004
0.117 0.109 2.283 -0.043 0.105 0.288 -0.028 0.070
0.061 0.057 -0.043 2.283 -0.118 -0.028 0.283 -0.082
-0.021 -0.019 0.105 -0.118 2.463 0.071 -0.082 0.409
0.047 0.021 0.288 -0.028 0.071 0.041 -0.008 0.020
0.025 0.011 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.082 0.409 0.020 -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 165.96096 1057.42818 -288.17743 -38.43266 -151.01277 -616.95277
Hartree 916.16823 1455.62455 537.23127 -16.98463 -91.52365 -449.92961
E(xc) -204.40406 -203.46851 -204.54725 -0.09498 -0.20719 -0.35306
Local -1669.50565 -3057.24787 -842.65643 45.77457 233.21536 1056.48777
n-local 15.67122 15.65593 16.53944 -0.77670 -0.00526 0.58448
augment 7.87949 6.20876 8.06162 0.71544 0.48817 0.26735
Kinetic 758.28717 715.53304 762.82190 9.76208 8.95255 9.60818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4095823 -2.7328628 -3.1938196 -0.0368804 -0.0927808 -0.2876564
in kB -3.8605781 -4.3785308 -5.1170654 -0.0590889 -0.1486513 -0.4608765
external PRESSURE = -4.4520581 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.169E+03 0.629E+02 0.509E+02 -.183E+03 -.702E+02 -.243E+01 0.138E+02 0.726E+01 0.379E-03 -.104E-02 -.433E-03
-.527E+02 -.565E+02 0.899E+02 0.388E+02 0.553E+02 -.922E+02 0.139E+02 0.130E+01 0.231E+01 0.187E-03 -.664E-04 0.287E-04
0.696E+02 0.827E+02 -.163E+03 -.680E+02 -.899E+02 0.178E+03 -.152E+01 0.706E+01 -.153E+02 -.219E-03 -.178E-03 0.627E-04
0.558E+02 -.126E+03 0.547E+02 -.277E+02 0.110E+03 -.716E+02 -.281E+02 0.165E+02 0.169E+02 0.415E-04 0.210E-03 0.226E-03
0.906E+02 0.152E+03 0.374E+01 -.930E+02 -.155E+03 -.408E+01 0.244E+01 0.274E+01 0.319E+00 0.517E-03 -.344E-03 -.388E-03
-.161E+03 0.674E+02 0.404E+02 0.165E+03 -.680E+02 -.407E+02 -.355E+01 0.590E+00 0.313E+00 -.188E-03 -.616E-03 0.613E-04
0.811E+02 -.708E+02 -.153E+03 -.825E+02 0.731E+02 0.155E+03 0.139E+01 -.221E+01 -.235E+01 -.952E-04 0.126E-03 0.146E-03
-.528E+02 -.145E+03 0.474E+02 0.532E+02 0.148E+03 -.479E+02 -.289E+00 -.386E+01 0.376E+00 -.542E-05 0.309E-03 0.441E-05
0.359E+01 0.446E+02 -.250E+02 -.327E+01 -.473E+02 0.267E+02 -.320E+00 0.267E+01 -.172E+01 0.192E-04 -.116E-03 -.199E-04
0.411E+02 0.198E+02 0.304E+02 -.435E+02 -.200E+02 -.326E+02 0.234E+01 0.218E+00 0.213E+01 -.192E-04 -.697E-04 -.494E-04
-.286E+02 0.222E+02 0.408E+02 0.297E+02 -.233E+02 -.434E+02 -.115E+01 0.116E+01 0.268E+01 0.238E-04 -.119E-03 0.389E-05
-.434E+02 0.803E+01 -.279E+02 0.455E+02 -.806E+01 0.301E+02 -.208E+01 0.455E-01 -.231E+01 0.474E-04 -.656E-04 -.119E-04
0.456E+02 -.895E+01 -.244E+02 -.488E+02 0.915E+01 0.252E+02 0.304E+01 -.210E+00 -.848E+00 -.517E-04 -.908E-06 0.263E-04
-.157E+02 -.211E+02 -.455E+02 0.177E+02 0.222E+02 0.479E+02 -.188E+01 -.107E+01 -.236E+01 0.115E-04 0.552E-04 0.390E-04
0.178E+02 -.359E+02 0.981E+01 -.205E+02 0.374E+02 -.936E+01 0.275E+01 -.145E+01 -.494E+00 0.269E-04 0.128E-03 0.988E-05
-.166E+02 -.192E+02 0.388E+02 0.175E+02 0.197E+02 -.415E+02 -.925E+00 -.566E+00 0.283E+01 0.109E-05 0.922E-04 -.265E-05
-.317E+02 -.255E+02 -.192E+02 0.337E+02 0.265E+02 0.212E+02 -.205E+01 -.100E+01 -.204E+01 -.473E-04 0.670E-04 -.208E-04
0.601E+02 -.859E+02 0.289E+02 -.645E+02 0.926E+02 -.313E+02 0.438E+01 -.671E+01 0.246E+01 -.150E-04 0.128E-03 0.112E-04
-----------------------------------------------------------------------------------------------
0.140E+02 -.290E+02 -.101E+02 0.568E-13 0.128E-12 0.711E-13 -.140E+02 0.290E+02 0.101E+02 0.614E-03 -.150E-02 -.307E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65734 2.53281 4.88695 0.029208 0.022569 -0.015988
5.44045 5.00009 4.16056 0.037144 0.141349 -0.029484
2.93259 3.50236 6.76360 0.049499 -0.079309 0.071655
2.83608 5.88590 5.64499 -0.036457 0.008224 -0.022371
3.25729 2.29558 5.70828 0.046616 0.007222 -0.026378
5.92612 3.46758 4.43524 0.007689 -0.022918 -0.008153
2.53790 5.06556 7.04586 -0.043039 0.070013 0.030475
5.63116 6.63027 3.99256 0.123520 -0.131918 -0.150442
3.40242 1.04920 6.50261 0.001731 -0.041745 0.004000
2.15767 2.18894 4.71439 -0.051346 -0.016380 -0.049233
6.47847 2.90885 3.16468 -0.029003 -0.017959 0.109754
6.93310 3.44919 5.54133 -0.012333 0.014929 -0.077382
1.10882 5.17046 7.43625 -0.121822 -0.010226 -0.004991
3.40908 5.56088 8.13829 0.082226 -0.006272 0.059501
4.34057 7.32685 4.20890 -0.001270 0.058792 -0.047386
6.09982 6.91251 2.59252 0.022899 -0.010170 0.167380
6.63749 7.12015 4.98734 -0.022175 0.001133 -0.069690
2.31449 6.65798 5.38622 -0.083088 0.012667 0.058734
-----------------------------------------------------------------------------------
total drift: -0.009346 -0.000917 0.021874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2905797784 eV
energy without entropy= -90.3160054087 energy(sigma->0) = -90.29905499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.231 2.981 0.004 4.217
3 1.234 2.984 0.005 4.222
4 1.243 2.957 0.010 4.210
5 0.670 0.958 0.312 1.940
6 0.668 0.956 0.313 1.937
7 0.674 0.967 0.306 1.947
8 0.686 0.972 0.202 1.860
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.138
User time (sec): 160.202
System time (sec): 0.936
Elapsed time (sec): 161.432
Maximum memory used (kb): 889924.
Average memory used (kb): N/A
Minor page faults: 170561
Major page faults: 0
Voluntary context switches: 5534