iterations/neb0_image02_iter109_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 01:33:46
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 0.479- 5 1.64 6 1.65
2 0.539 0.477 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.64
4 0.277 0.632 0.599- 18 0.97 7 1.65
5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.684 0.357 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.336 0.558 0.840- 7 1.49
15 0.394 0.687 0.351- 8 1.49
16 0.623 0.695 0.270- 8 1.49
17 0.579 0.692 0.510- 8 1.50
18 0.340 0.705 0.612- 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)
0.467604350 0.238382290 0.479393870
0.539223040 0.476628470 0.374159070
0.329824250 0.373726470 0.667059590
0.276944090 0.632123560 0.599414430
0.329474810 0.242719190 0.568112210
0.593493470 0.333154850 0.432088090
0.263644280 0.516015370 0.716288200
0.533302420 0.641071600 0.376225690
0.326039860 0.119869060 0.651803480
0.213221030 0.248020350 0.475132450
0.662217710 0.261131190 0.321941120
0.684417250 0.356536370 0.548379630
0.118263900 0.496069030 0.737745670
0.335836290 0.557882600 0.839697730
0.394454540 0.687423060 0.351158150
0.623470910 0.694790690 0.270487630
0.578851880 0.692021140 0.509586900
0.339802020 0.704952710 0.612384090
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)
0.46760435 0.23838229 0.47939387
0.53922304 0.47662847 0.37415907
0.32982425 0.37372647 0.66705959
0.27694409 0.63212356 0.59941443
0.32947481 0.24271919 0.56811221
0.59349347 0.33315485 0.43208809
0.26364428 0.51601537 0.71628820
0.53330242 0.64107160 0.37622569
0.32603986 0.11986906 0.65180348
0.21322103 0.24802035 0.47513245
0.66221771 0.26113119 0.32194112
0.68441725 0.35653637 0.54837963
0.11826390 0.49606903 0.73774567
0.33583629 0.55788260 0.83969773
0.39445454 0.68742306 0.35115815
0.62347091 0.69479069 0.27048763
0.57885188 0.69202114 0.50958690
0.33980202 0.70495271 0.61238409
position of ions in cartesian coordinates (Angst):
4.67604350 2.38382290 4.79393870
5.39223040 4.76628470 3.74159070
3.29824250 3.73726470 6.67059590
2.76944090 6.32123560 5.99414430
3.29474810 2.42719190 5.68112210
5.93493470 3.33154850 4.32088090
2.63644280 5.16015370 7.16288200
5.33302420 6.41071600 3.76225690
3.26039860 1.19869060 6.51803480
2.13221030 2.48020350 4.75132450
6.62217710 2.61131190 3.21941120
6.84417250 3.56536370 5.48379630
1.18263900 4.96069030 7.37745670
3.35836290 5.57882600 8.39697730
3.94454540 6.87423060 3.51158150
6.23470910 6.94790690 2.70487630
5.78851880 6.92021140 5.09586900
3.39802020 7.04952710 6.12384090
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4057 (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) : 0.3677604E+03 (-0.1429524E+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 = 899.00596787
-Hartree energ DENC = -2693.44956545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89251301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00100026
eigenvalues EBANDS = -270.41237071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.76036246 eV
energy without entropy = 367.76136271 energy(sigma->0) = 367.76069588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631560E+03 (-0.3484922E+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 = 899.00596787
-Hartree energ DENC = -2693.44956545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89251301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00396827
eigenvalues EBANDS = -633.57335654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.60434515 eV
energy without entropy = 4.60037688 energy(sigma->0) = 4.60302239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000996E+03 (-0.9976603E+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 = 899.00596787
-Hartree energ DENC = -2693.44956545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89251301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838209
eigenvalues EBANDS = -733.68741225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49529674 eV
energy without entropy = -95.51367883 energy(sigma->0) = -95.50142410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4683129E+01 (-0.4671848E+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 = 899.00596787
-Hartree energ DENC = -2693.44956545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89251301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02452355
eigenvalues EBANDS = -738.37668284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17842587 eV
energy without entropy = -100.20294942 energy(sigma->0) = -100.18660039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9248490E-01 (-0.9244379E-01)
number of electron 50.0000048 magnetization
augmentation part 2.6708802 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2693.44956545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89251301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02408298
eigenvalues EBANDS = -738.46872717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27091077 eV
energy without entropy = -100.29499375 energy(sigma->0) = -100.27893843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8601573E+01 (-0.3086657E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1096034 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2796.37183468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63645986
PAW double counting = 3104.01238791 -3042.42414113
entropy T*S EENTRO = 0.02040702
eigenvalues EBANDS = -632.18373574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66933770 eV
energy without entropy = -91.68974471 energy(sigma->0) = -91.67614004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8217081E+00 (-0.1822747E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0219614 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00
rms(prec ) = 0.59061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1402 1.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2822.66171209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72574097
PAW double counting = 4730.96975180 -4669.49591853
entropy T*S EENTRO = 0.01897396
eigenvalues EBANDS = -607.04558477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84762960 eV
energy without entropy = -90.86660356 energy(sigma->0) = -90.85395425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3853997E+00 (-0.5606741E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0451908 magnetization
Broyden mixing:
rms(total) = 0.16844E+00 rms(broyden)= 0.16842E+00
rms(prec ) = 0.23046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2030 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2837.72579030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96060864
PAW double counting = 5439.59909638 -5378.12717868
entropy T*S EENTRO = 0.01805078
eigenvalues EBANDS = -592.82813577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46222989 eV
energy without entropy = -90.48028067 energy(sigma->0) = -90.46824681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8899874E-01 (-0.1380073E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0486404 magnetization
Broyden mixing:
rms(total) = 0.43338E-01 rms(broyden)= 0.43315E-01
rms(prec ) = 0.86943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.3717 1.1082 1.1082 1.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2853.95447712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99771130
PAW double counting = 5747.47712896 -5686.06142251
entropy T*S EENTRO = 0.01777317
eigenvalues EBANDS = -577.49106402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37323115 eV
energy without entropy = -90.39100431 energy(sigma->0) = -90.37915554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6251338E-02 (-0.4824218E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0375944 magnetization
Broyden mixing:
rms(total) = 0.32455E-01 rms(broyden)= 0.32441E-01
rms(prec ) = 0.55152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
2.2767 2.2767 0.9077 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2862.91985501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37121856
PAW double counting = 5782.68275867 -5721.28137269
entropy T*S EENTRO = 0.01723847
eigenvalues EBANDS = -568.87808688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36697981 eV
energy without entropy = -90.38421828 energy(sigma->0) = -90.37272597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3615801E-02 (-0.7295189E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0397162 magnetization
Broyden mixing:
rms(total) = 0.14890E-01 rms(broyden)= 0.14888E-01
rms(prec ) = 0.33621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.6921 1.9289 1.0492 1.1485 1.2352 1.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2863.99773342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32420638
PAW double counting = 5730.67741791 -5669.24347883
entropy T*S EENTRO = 0.01717920
eigenvalues EBANDS = -567.78930592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37059561 eV
energy without entropy = -90.38777481 energy(sigma->0) = -90.37632201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3396531E-02 (-0.7533430E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0442162 magnetization
Broyden mixing:
rms(total) = 0.13333E-01 rms(broyden)= 0.13322E-01
rms(prec ) = 0.23783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.6391 2.6391 0.9550 1.1381 1.1381 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2866.44895412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39373997
PAW double counting = 5728.11472428 -5666.66682139
entropy T*S EENTRO = 0.01722079
eigenvalues EBANDS = -565.42502075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37399214 eV
energy without entropy = -90.39121293 energy(sigma->0) = -90.37973240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2723101E-02 (-0.1600817E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0431821 magnetization
Broyden mixing:
rms(total) = 0.80874E-02 rms(broyden)= 0.80862E-02
rms(prec ) = 0.15313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
3.3826 2.5203 2.1301 0.9330 1.0906 1.0906 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2867.28169558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37492402
PAW double counting = 5707.37669714 -5645.92512596
entropy T*S EENTRO = 0.01705833
eigenvalues EBANDS = -564.57969225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37671524 eV
energy without entropy = -90.39377357 energy(sigma->0) = -90.38240135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3046494E-02 (-0.1366966E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0417370 magnetization
Broyden mixing:
rms(total) = 0.57958E-02 rms(broyden)= 0.57928E-02
rms(prec ) = 0.93232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.3638 2.4265 2.4265 1.1385 1.1385 1.0526 0.8828 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2868.81070377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41486511
PAW double counting = 5719.84381785 -5658.39304680
entropy T*S EENTRO = 0.01693437
eigenvalues EBANDS = -563.09274755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37976173 eV
energy without entropy = -90.39669611 energy(sigma->0) = -90.38540652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2306841E-02 (-0.3951870E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0407513 magnetization
Broyden mixing:
rms(total) = 0.43939E-02 rms(broyden)= 0.43927E-02
rms(prec ) = 0.65388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
5.2096 2.6765 2.2943 1.4748 1.0607 1.0607 1.0832 1.0832 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.34975508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42866872
PAW double counting = 5724.75466079 -5663.30700545
entropy T*S EENTRO = 0.01694660
eigenvalues EBANDS = -562.56670323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38206857 eV
energy without entropy = -90.39901518 energy(sigma->0) = -90.38771744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1409128E-02 (-0.6368031E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0425555 magnetization
Broyden mixing:
rms(total) = 0.31301E-02 rms(broyden)= 0.31263E-02
rms(prec ) = 0.44665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
5.9059 2.9886 2.6473 1.8270 1.0310 1.0310 1.1493 1.1493 1.2119 0.9196
0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.25622204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41241583
PAW double counting = 5718.45054685 -5656.99862349
entropy T*S EENTRO = 0.01696925
eigenvalues EBANDS = -562.64968317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38347770 eV
energy without entropy = -90.40044695 energy(sigma->0) = -90.38913412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.8913807E-03 (-0.1515152E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0426277 magnetization
Broyden mixing:
rms(total) = 0.20731E-02 rms(broyden)= 0.20728E-02
rms(prec ) = 0.26456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
6.4420 3.0893 2.5114 2.1047 1.0307 1.0307 1.1314 1.1314 1.1556 0.8942
0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.33310256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41264416
PAW double counting = 5720.90659870 -5659.45501542
entropy T*S EENTRO = 0.01692687
eigenvalues EBANDS = -562.57353989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38436908 eV
energy without entropy = -90.40129595 energy(sigma->0) = -90.39001137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1637938E-03 (-0.5455676E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0423673 magnetization
Broyden mixing:
rms(total) = 0.98539E-03 rms(broyden)= 0.98462E-03
rms(prec ) = 0.13423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
6.6960 3.2511 2.3939 2.3939 1.4646 1.0452 1.0452 1.1649 1.1649 1.0754
1.0754 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.30772598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41105447
PAW double counting = 5720.96880490 -5659.51727440
entropy T*S EENTRO = 0.01692411
eigenvalues EBANDS = -562.59743503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38453288 eV
energy without entropy = -90.40145698 energy(sigma->0) = -90.39017425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1795581E-03 (-0.2820601E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0420839 magnetization
Broyden mixing:
rms(total) = 0.33313E-03 rms(broyden)= 0.33225E-03
rms(prec ) = 0.54328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
7.3569 4.0570 2.6444 2.3109 1.6949 1.0271 1.0271 1.1181 1.1181 1.0715
1.0715 0.9556 0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.30901726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41152333
PAW double counting = 5722.12977856 -5660.67849390
entropy T*S EENTRO = 0.01691702
eigenvalues EBANDS = -562.59653924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38471244 eV
energy without entropy = -90.40162945 energy(sigma->0) = -90.39035144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5249432E-04 (-0.4348673E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0420375 magnetization
Broyden mixing:
rms(total) = 0.40239E-03 rms(broyden)= 0.40233E-03
rms(prec ) = 0.52387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9287
7.4959 4.1047 2.6316 2.0639 2.0639 1.0995 1.0995 1.1202 1.1202 1.1712
1.1712 0.9829 0.9002 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.30739899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41155215
PAW double counting = 5722.44029408 -5660.98908412
entropy T*S EENTRO = 0.01691473
eigenvalues EBANDS = -562.59816184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38476493 eV
energy without entropy = -90.40167966 energy(sigma->0) = -90.39040317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3717524E-04 (-0.6571419E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0419736 magnetization
Broyden mixing:
rms(total) = 0.51703E-03 rms(broyden)= 0.51689E-03
rms(prec ) = 0.65376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
7.7513 4.4550 2.6054 2.6054 2.3111 1.7425 1.0420 1.0420 1.1377 1.1377
1.0889 1.0889 0.9687 0.9687 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.31150405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41208622
PAW double counting = 5722.06921421 -5660.61825710
entropy T*S EENTRO = 0.01691826
eigenvalues EBANDS = -562.59437870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38480211 eV
energy without entropy = -90.40172037 energy(sigma->0) = -90.39044153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1992872E-04 (-0.4749892E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0420502 magnetization
Broyden mixing:
rms(total) = 0.30393E-03 rms(broyden)= 0.30384E-03
rms(prec ) = 0.37932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9473
7.7607 4.6602 2.8060 2.8060 2.1488 1.7964 1.0680 1.0680 1.0764 1.0764
1.1015 1.1015 1.0062 1.0062 0.9099 0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.29067966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41097759
PAW double counting = 5721.26481522 -5659.81362665
entropy T*S EENTRO = 0.01692055
eigenvalues EBANDS = -562.61434815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38482203 eV
energy without entropy = -90.40174258 energy(sigma->0) = -90.39046222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1963496E-05 (-0.3511662E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0420502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.00596787
-Hartree energ DENC = -2869.28637473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41070559
PAW double counting = 5721.18579256 -5659.73451014
entropy T*S EENTRO = 0.01691934
eigenvalues EBANDS = -562.61847568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38482400 eV
energy without entropy = -90.40174334 energy(sigma->0) = -90.39046378
--------------------------------------------------------------------------------------------------------
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 -79.6427 2 -79.6538 3 -79.6812 4 -79.6691 5 -93.1120
6 -93.0821 7 -93.0153 8 -92.7286 9 -39.6710 10 -39.6370
11 -39.6048 12 -39.6057 13 -39.5971 14 -39.6901 15 -39.6585
16 -39.6466 17 -39.7406 18 -44.0085
E-fermi : -5.7536 XC(G=0): -2.6502 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2327 2.00000
2 -24.0035 2.00000
3 -23.6546 2.00000
4 -23.3266 2.00000
5 -14.0502 2.00000
6 -13.4204 2.00000
7 -12.5799 2.00000
8 -11.5517 2.00000
9 -10.5147 2.00000
10 -9.8389 2.00000
11 -9.4337 2.00000
12 -9.3456 2.00000
13 -8.9484 2.00000
14 -8.5951 2.00000
15 -8.4949 2.00000
16 -8.1929 2.00000
17 -7.8454 2.00000
18 -7.6090 2.00000
19 -7.1059 2.00000
20 -6.8960 2.00000
21 -6.7954 2.00000
22 -6.4546 2.00001
23 -6.3464 2.00023
24 -6.1469 2.01779
25 -5.9146 1.98247
26 -0.0104 0.00000
27 0.0778 0.00000
28 0.5751 0.00000
29 0.6301 0.00000
30 0.7038 0.00000
31 1.1756 0.00000
32 1.3769 0.00000
33 1.5381 0.00000
34 1.5853 0.00000
35 1.7739 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2333 2.00000
2 -24.0039 2.00000
3 -23.6550 2.00000
4 -23.3271 2.00000
5 -14.0504 2.00000
6 -13.4207 2.00000
7 -12.5804 2.00000
8 -11.5522 2.00000
9 -10.5142 2.00000
10 -9.8391 2.00000
11 -9.4354 2.00000
12 -9.3465 2.00000
13 -8.9483 2.00000
14 -8.5957 2.00000
15 -8.4945 2.00000
16 -8.1929 2.00000
17 -7.8464 2.00000
18 -7.6094 2.00000
19 -7.1085 2.00000
20 -6.8973 2.00000
21 -6.7966 2.00000
22 -6.4558 2.00001
23 -6.3482 2.00022
24 -6.1421 2.01918
25 -5.9192 1.99366
26 0.0648 0.00000
27 0.1418 0.00000
28 0.5296 0.00000
29 0.6867 0.00000
30 0.7468 0.00000
31 0.9388 0.00000
32 1.3131 0.00000
33 1.4518 0.00000
34 1.6536 0.00000
35 1.7546 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2333 2.00000
2 -24.0040 2.00000
3 -23.6550 2.00000
4 -23.3271 2.00000
5 -14.0498 2.00000
6 -13.4204 2.00000
7 -12.5823 2.00000
8 -11.5525 2.00000
9 -10.5114 2.00000
10 -9.8386 2.00000
11 -9.4334 2.00000
12 -9.3505 2.00000
13 -8.9480 2.00000
14 -8.5951 2.00000
15 -8.4987 2.00000
16 -8.1945 2.00000
17 -7.8479 2.00000
18 -7.6083 2.00000
19 -7.1063 2.00000
20 -6.8952 2.00000
21 -6.7925 2.00000
22 -6.4607 2.00001
23 -6.3453 2.00024
24 -6.1471 2.01774
25 -5.9091 1.96812
26 -0.0144 0.00000
27 0.1122 0.00000
28 0.5044 0.00000
29 0.6425 0.00000
30 0.9703 0.00000
31 1.0049 0.00000
32 1.0959 0.00000
33 1.5396 0.00000
34 1.5977 0.00000
35 1.6691 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2334 2.00000
2 -24.0040 2.00000
3 -23.6549 2.00000
4 -23.3270 2.00000
5 -14.0505 2.00000
6 -13.4205 2.00000
7 -12.5804 2.00000
8 -11.5524 2.00000
9 -10.5145 2.00000
10 -9.8397 2.00000
11 -9.4352 2.00000
12 -9.3455 2.00000
13 -8.9485 2.00000
14 -8.5951 2.00000
15 -8.4953 2.00000
16 -8.1933 2.00000
17 -7.8465 2.00000
18 -7.6099 2.00000
19 -7.1084 2.00000
20 -6.8939 2.00000
21 -6.7965 2.00000
22 -6.4561 2.00001
23 -6.3474 2.00022
24 -6.1475 2.01763
25 -5.9159 1.98580
26 0.0707 0.00000
27 0.1356 0.00000
28 0.4999 0.00000
29 0.6805 0.00000
30 0.7118 0.00000
31 1.0579 0.00000
32 1.2416 0.00000
33 1.4751 0.00000
34 1.6382 0.00000
35 1.6819 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2332 2.00000
2 -24.0040 2.00000
3 -23.6550 2.00000
4 -23.3270 2.00000
5 -14.0498 2.00000
6 -13.4204 2.00000
7 -12.5824 2.00000
8 -11.5523 2.00000
9 -10.5105 2.00000
10 -9.8384 2.00000
11 -9.4347 2.00000
12 -9.3509 2.00000
13 -8.9474 2.00000
14 -8.5950 2.00000
15 -8.4979 2.00000
16 -8.1939 2.00000
17 -7.8482 2.00000
18 -7.6080 2.00000
19 -7.1078 2.00000
20 -6.8961 2.00000
21 -6.7928 2.00000
22 -6.4611 2.00001
23 -6.3464 2.00023
24 -6.1413 2.01942
25 -5.9132 1.97899
26 0.0311 0.00000
27 0.1670 0.00000
28 0.5797 0.00000
29 0.6655 0.00000
30 0.8280 0.00000
31 1.0589 0.00000
32 1.1822 0.00000
33 1.3325 0.00000
34 1.5140 0.00000
35 1.6245 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2332 2.00000
2 -24.0039 2.00000
3 -23.6549 2.00000
4 -23.3272 2.00000
5 -14.0498 2.00000
6 -13.4202 2.00000
7 -12.5825 2.00000
8 -11.5527 2.00000
9 -10.5109 2.00000
10 -9.8390 2.00000
11 -9.4344 2.00000
12 -9.3499 2.00000
13 -8.9474 2.00000
14 -8.5944 2.00000
15 -8.4986 2.00000
16 -8.1944 2.00000
17 -7.8482 2.00000
18 -7.6084 2.00000
19 -7.1077 2.00000
20 -6.8927 2.00000
21 -6.7925 2.00000
22 -6.4616 2.00001
23 -6.3459 2.00023
24 -6.1469 2.01779
25 -5.9093 1.96861
26 0.0498 0.00000
27 0.1561 0.00000
28 0.4947 0.00000
29 0.6899 0.00000
30 0.8242 0.00000
31 1.0316 0.00000
32 1.1883 0.00000
33 1.4032 0.00000
34 1.5221 0.00000
35 1.6834 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2333 2.00000
2 -24.0039 2.00000
3 -23.6548 2.00000
4 -23.3272 2.00000
5 -14.0504 2.00000
6 -13.4206 2.00000
7 -12.5806 2.00000
8 -11.5523 2.00000
9 -10.5137 2.00000
10 -9.8395 2.00000
11 -9.4363 2.00000
12 -9.3459 2.00000
13 -8.9479 2.00000
14 -8.5950 2.00000
15 -8.4943 2.00000
16 -8.1928 2.00000
17 -7.8471 2.00000
18 -7.6097 2.00000
19 -7.1102 2.00000
20 -6.8947 2.00000
21 -6.7966 2.00000
22 -6.4567 2.00001
23 -6.3485 2.00022
24 -6.1418 2.01927
25 -5.9195 1.99437
26 0.0863 0.00000
27 0.2178 0.00000
28 0.5872 0.00000
29 0.6474 0.00000
30 0.8333 0.00000
31 0.9690 0.00000
32 1.2231 0.00000
33 1.3304 0.00000
34 1.4766 0.00000
35 1.6587 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2329 2.00000
2 -24.0035 2.00000
3 -23.6545 2.00000
4 -23.3268 2.00000
5 -14.0496 2.00000
6 -13.4201 2.00000
7 -12.5822 2.00000
8 -11.5521 2.00000
9 -10.5098 2.00000
10 -9.8386 2.00000
11 -9.4354 2.00000
12 -9.3501 2.00000
13 -8.9465 2.00000
14 -8.5938 2.00000
15 -8.4973 2.00000
16 -8.1935 2.00000
17 -7.8484 2.00000
18 -7.6076 2.00000
19 -7.1090 2.00000
20 -6.8931 2.00000
21 -6.7920 2.00000
22 -6.4618 2.00001
23 -6.3463 2.00023
24 -6.1406 2.01961
25 -5.9127 1.97767
26 0.0834 0.00000
27 0.2042 0.00000
28 0.5765 0.00000
29 0.6141 0.00000
30 0.9306 0.00000
31 1.1228 0.00000
32 1.1746 0.00000
33 1.3317 0.00000
34 1.4852 0.00000
35 1.6295 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
13.671 -16.751 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.751 20.553 0.059 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.244 0.014 -0.038 12.653 -0.018 0.051
-0.020 0.026 0.014 -10.244 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.770
0.059 -0.075 12.653 -0.018 0.051 -15.548 0.025 -0.069
0.025 -0.032 -0.018 12.654 -0.083 0.025 -15.549 0.112
-0.008 0.010 0.051 -0.083 12.770 -0.069 0.112 -15.704
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.069 -0.022 0.066 0.028 -0.009
0.571 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.162 0.152 2.274 -0.028 0.075 0.285 -0.019 0.052
0.069 0.065 -0.028 2.290 -0.123 -0.019 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.448 0.052 -0.086 0.405
0.066 0.030 0.285 -0.019 0.052 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.13742 1050.86184 -120.72055 -47.27515 -63.85131 -587.75934
Hartree 728.70842 1447.58328 693.01661 -57.59932 -41.55337 -433.04234
E(xc) -204.30727 -203.39110 -204.44093 0.12173 -0.01204 -0.25628
Local -1281.96084 -3044.19186 -1168.01451 114.77666 105.25109 1012.29621
n-local 17.13990 16.54985 15.84033 0.26761 -0.50815 -0.24379
augment 7.47269 6.06243 8.22169 -0.69587 0.04152 0.24404
Kinetic 753.75043 715.84115 765.70828 -9.44483 0.50359 8.31108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8010274 -3.1513561 -2.8560211 0.1508250 -0.1286758 -0.4504158
in kB -4.4877426 -5.0490312 -4.5758523 0.2416483 -0.2061615 -0.7216460
external PRESSURE = -4.7042087 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.187E+03 0.595E+02 0.413E+02 -.206E+03 -.678E+02 -.255E+01 0.191E+02 0.828E+01 -.818E-04 -.221E-03 0.265E-03
-.443E+02 -.411E+02 0.134E+03 0.348E+02 0.366E+02 -.146E+03 0.949E+01 0.443E+01 0.122E+02 0.591E-03 0.353E-03 0.219E-03
0.176E+02 0.536E+02 -.143E+03 -.467E+01 -.556E+02 0.153E+03 -.129E+02 0.197E+01 -.101E+02 -.456E-03 -.308E-03 -.357E-05
0.105E+03 -.141E+03 0.447E+02 -.129E+03 0.134E+03 -.728E+02 0.241E+02 0.711E+01 0.281E+02 -.457E-03 0.440E-03 0.297E-04
0.113E+03 0.136E+03 -.674E+01 -.116E+03 -.138E+03 0.635E+01 0.260E+01 0.227E+01 0.375E+00 -.663E-03 -.707E-03 0.625E-04
-.164E+03 0.606E+02 0.254E+02 0.168E+03 -.615E+02 -.253E+02 -.368E+01 0.922E+00 -.160E+00 0.907E-03 -.641E-03 0.252E-03
0.841E+02 -.387E+02 -.147E+03 -.859E+02 0.405E+02 0.150E+03 0.181E+01 -.179E+01 -.276E+01 -.379E-03 0.905E-03 -.496E-04
-.329E+02 -.144E+03 0.476E+02 0.327E+02 0.148E+03 -.478E+02 0.225E+00 -.362E+01 0.202E+00 -.287E-04 0.119E-02 0.460E-04
0.101E+02 0.427E+02 -.262E+02 -.102E+02 -.453E+02 0.280E+02 0.716E-01 0.262E+01 -.179E+01 -.627E-04 -.657E-04 -.398E-05
0.445E+02 0.144E+02 0.275E+02 -.470E+02 -.143E+02 -.295E+02 0.246E+01 -.104E+00 0.199E+01 -.294E-04 -.602E-04 0.628E-04
-.328E+02 0.259E+02 0.350E+02 0.343E+02 -.275E+02 -.374E+02 -.148E+01 0.155E+01 0.238E+01 0.654E-04 -.675E-04 -.908E-05
-.433E+02 0.138E+01 -.298E+02 0.451E+02 -.888E+00 0.322E+02 -.190E+01 -.473E+00 -.243E+01 0.804E-04 -.275E-04 0.304E-04
0.486E+02 0.771E+00 -.201E+02 -.518E+02 -.123E+01 0.206E+02 0.315E+01 0.405E+00 -.455E+00 -.281E-04 0.261E-04 0.137E-04
-.114E+02 -.160E+02 -.466E+02 0.129E+02 0.169E+02 0.492E+02 -.152E+01 -.864E+00 -.262E+01 -.217E-04 0.604E-04 0.433E-04
0.274E+02 -.266E+02 0.233E+02 -.304E+02 0.276E+02 -.239E+02 0.299E+01 -.968E+00 0.515E+00 0.413E-04 0.723E-04 0.248E-04
-.256E+02 -.244E+02 0.305E+02 0.275E+02 0.255E+02 -.328E+02 -.188E+01 -.113E+01 0.222E+01 -.191E-04 0.667E-04 0.115E-04
-.243E+02 -.286E+02 -.245E+02 0.252E+02 0.296E+02 0.272E+02 -.963E+00 -.103E+01 -.267E+01 -.248E-04 0.647E-04 -.193E-04
-.480E+02 -.853E+02 -.155E+02 0.533E+02 0.915E+02 0.164E+02 -.528E+01 -.633E+01 -.900E+00 -.296E-03 -.238E-03 -.402E-04
-----------------------------------------------------------------------------------------------
-.147E+02 -.241E+02 -.325E+02 0.568E-13 0.128E-12 -.320E-13 0.147E+02 0.241E+02 0.325E+02 -.862E-03 0.846E-03 0.935E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67604 2.38382 4.79394 0.059343 0.066180 -0.000194
5.39223 4.76628 3.74159 0.002193 -0.063539 0.007221
3.29824 3.73726 6.67060 -0.014790 0.004393 0.029881
2.76944 6.32124 5.99414 0.017796 0.102881 0.036491
3.29475 2.42719 5.68112 -0.009263 0.011510 -0.011333
5.93493 3.33155 4.32088 -0.005657 -0.000651 -0.024483
2.63644 5.16015 7.16288 -0.020082 -0.033436 0.006839
5.33302 6.41072 3.76226 0.069581 0.009464 0.011096
3.26040 1.19869 6.51803 0.003728 -0.003613 0.015326
2.13221 2.48020 4.75132 -0.014886 0.019831 0.012715
6.62218 2.61131 3.21941 0.011363 -0.011328 0.000743
6.84417 3.56536 5.48380 -0.048000 0.023221 -0.041224
1.18264 4.96069 7.37746 -0.050311 -0.051978 0.040989
3.35836 5.57883 8.39698 -0.011200 -0.004110 -0.000241
3.94455 6.87423 3.51158 -0.032206 -0.009769 -0.055727
6.23471 6.94791 2.70488 0.045384 0.008536 -0.011804
5.78852 6.92021 5.09587 -0.010050 0.016508 -0.007078
3.39802 7.04953 6.12384 0.007057 -0.084099 -0.009216
-----------------------------------------------------------------------------------
total drift: 0.010674 0.005892 0.004409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3848239973 eV
energy without entropy= -90.4017433368 energy(sigma->0) = -90.39046378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.245 2.948 0.010 4.203
5 0.671 0.957 0.307 1.936
6 0.670 0.955 0.307 1.933
7 0.674 0.962 0.301 1.937
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.576
User time (sec): 160.632
System time (sec): 0.944
Elapsed time (sec): 162.063
Maximum memory used (kb): 886508.
Average memory used (kb): N/A
Minor page faults: 150500
Major page faults: 0
Voluntary context switches: 4872