iterations/neb0_image05_iter217_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 06:37:23
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 0.474 0.246 0.489- 6 1.64 5 1.65
2 0.562 0.500 0.501- 6 1.64 8 1.65
3 0.279 0.365 0.637- 5 1.63 7 1.64
4 0.186 0.600 0.528- 18 0.97 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.603 0.344 0.468- 12 1.48 11 1.48 2 1.64 1 1.64
7 0.242 0.523 0.664- 14 1.47 13 1.49 3 1.64 4 1.66
8 0.565 0.655 0.445- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.338 0.120 0.662- 5 1.48
10 0.227 0.190 0.458- 5 1.49
11 0.647 0.334 0.326- 6 1.48
12 0.710 0.304 0.561- 6 1.48
13 0.135 0.523 0.767- 7 1.49
14 0.365 0.594 0.703- 7 1.47
15 0.482 0.735 0.540- 8 1.50
16 0.505 0.662 0.309- 8 1.49
17 0.705 0.706 0.439- 8 1.49
18 0.255 0.644 0.476- 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)
0.473701040 0.246200610 0.489425830
0.562488370 0.499879510 0.500559470
0.279205880 0.364874620 0.636563840
0.186316830 0.599847010 0.528035220
0.326731780 0.228353550 0.561218980
0.603429400 0.344447500 0.467777920
0.242483750 0.522740410 0.663572870
0.565153750 0.654703770 0.444962510
0.338390430 0.119833240 0.661752740
0.227364910 0.189738840 0.457712990
0.646589300 0.333860320 0.326149330
0.710470610 0.303989230 0.561237160
0.134954080 0.523065020 0.766500430
0.365236650 0.594470450 0.702728460
0.482322840 0.735475330 0.539792770
0.504967820 0.661683740 0.308873810
0.704880370 0.705646190 0.438633900
0.255398200 0.643708660 0.475559940
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)
0.47370104 0.24620061 0.48942583
0.56248837 0.49987951 0.50055947
0.27920588 0.36487462 0.63656384
0.18631683 0.59984701 0.52803522
0.32673178 0.22835355 0.56121898
0.60342940 0.34444750 0.46777792
0.24248375 0.52274041 0.66357287
0.56515375 0.65470377 0.44496251
0.33839043 0.11983324 0.66175274
0.22736491 0.18973884 0.45771299
0.64658930 0.33386032 0.32614933
0.71047061 0.30398923 0.56123716
0.13495408 0.52306502 0.76650043
0.36523665 0.59447045 0.70272846
0.48232284 0.73547533 0.53979277
0.50496782 0.66168374 0.30887381
0.70488037 0.70564619 0.43863390
0.25539820 0.64370866 0.47555994
position of ions in cartesian coordinates (Angst):
4.73701040 2.46200610 4.89425830
5.62488370 4.99879510 5.00559470
2.79205880 3.64874620 6.36563840
1.86316830 5.99847010 5.28035220
3.26731780 2.28353550 5.61218980
6.03429400 3.44447500 4.67777920
2.42483750 5.22740410 6.63572870
5.65153750 6.54703770 4.44962510
3.38390430 1.19833240 6.61752740
2.27364910 1.89738840 4.57712990
6.46589300 3.33860320 3.26149330
7.10470610 3.03989230 5.61237160
1.34954080 5.23065020 7.66500430
3.65236650 5.94470450 7.02728460
4.82322840 7.35475330 5.39792770
5.04967820 6.61683740 3.08873810
7.04880370 7.05646190 4.38633900
2.55398200 6.43708660 4.75559940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4055 (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) : 0.3689629E+03 (-0.1430770E+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 = 940.95999064
-Hartree energ DENC = -2734.42951962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00508113
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00427319
eigenvalues EBANDS = -270.29323399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.96286296 eV
energy without entropy = 368.96713615 energy(sigma->0) = 368.96428736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3649007E+03 (-0.3505963E+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 = 940.95999064
-Hartree energ DENC = -2734.42951962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00508113
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00757739
eigenvalues EBANDS = -635.20578591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06216162 eV
energy without entropy = 4.05458423 energy(sigma->0) = 4.05963582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9973933E+02 (-0.9939929E+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 = 940.95999064
-Hartree energ DENC = -2734.42951962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00508113
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01552566
eigenvalues EBANDS = -734.95306194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67716615 eV
energy without entropy = -95.69269180 energy(sigma->0) = -95.68234137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4456573E+01 (-0.4446371E+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 = 940.95999064
-Hartree energ DENC = -2734.42951962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00508113
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01983915
eigenvalues EBANDS = -739.41394869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13373940 eV
energy without entropy = -100.15357855 energy(sigma->0) = -100.14035245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8564561E-01 (-0.8561199E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6702225 magnetization
Broyden mixing:
rms(total) = 0.22274E+01 rms(broyden)= 0.22264E+01
rms(prec ) = 0.27363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2734.42951962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00508113
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954606
eigenvalues EBANDS = -739.49930121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21938501 eV
energy without entropy = -100.23893107 energy(sigma->0) = -100.22590037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8600272E+01 (-0.3098623E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1059926 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2837.07188939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75563550
PAW double counting = 3113.19040212 -3051.60548316
entropy T*S EENTRO = 0.01947333
eigenvalues EBANDS = -633.50239340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61911317 eV
energy without entropy = -91.63858650 energy(sigma->0) = -91.62560428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8345297E+00 (-0.1735169E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0237701 magnetization
Broyden mixing:
rms(total) = 0.48267E+00 rms(broyden)= 0.48261E+00
rms(prec ) = 0.58827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.1249 1.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2863.06729841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83549674
PAW double counting = 4739.71464154 -4678.23553256
entropy T*S EENTRO = 0.01679149
eigenvalues EBANDS = -608.64382410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78458347 eV
energy without entropy = -90.80137495 energy(sigma->0) = -90.79018063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3787773E+00 (-0.5493683E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0456594 magnetization
Broyden mixing:
rms(total) = 0.16366E+00 rms(broyden)= 0.16364E+00
rms(prec ) = 0.22415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2063 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2878.65953977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10294880
PAW double counting = 5482.12516482 -5420.66154622
entropy T*S EENTRO = 0.01441933
eigenvalues EBANDS = -593.92239495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40580615 eV
energy without entropy = -90.42022548 energy(sigma->0) = -90.41061260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8270672E-01 (-0.1327886E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0488296 magnetization
Broyden mixing:
rms(total) = 0.43541E-01 rms(broyden)= 0.43518E-01
rms(prec ) = 0.86205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.3606 1.1066 1.1066 1.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2894.49105057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10811356
PAW double counting = 5793.27941868 -5731.87699378
entropy T*S EENTRO = 0.01399870
eigenvalues EBANDS = -578.95172785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32309943 eV
energy without entropy = -90.33709812 energy(sigma->0) = -90.32776566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.6564332E-02 (-0.4610599E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0375025 magnetization
Broyden mixing:
rms(total) = 0.32071E-01 rms(broyden)= 0.32055E-01
rms(prec ) = 0.55031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.2708 2.2708 0.9259 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2903.29784345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46851181
PAW double counting = 5826.33346702 -5764.94547200
entropy T*S EENTRO = 0.01436443
eigenvalues EBANDS = -570.48470474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31653510 eV
energy without entropy = -90.33089953 energy(sigma->0) = -90.32132324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3088125E-02 (-0.7292061E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0404005 magnetization
Broyden mixing:
rms(total) = 0.13882E-01 rms(broyden)= 0.13879E-01
rms(prec ) = 0.33670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6674 1.9727 1.0474 1.1241 1.2227 1.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2904.27112019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41774723
PAW double counting = 5774.87276822 -5713.45097914
entropy T*S EENTRO = 0.01452993
eigenvalues EBANDS = -569.49771110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31962322 eV
energy without entropy = -90.33415315 energy(sigma->0) = -90.32446653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2634077E-02 (-0.6705993E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0443087 magnetization
Broyden mixing:
rms(total) = 0.12168E-01 rms(broyden)= 0.12157E-01
rms(prec ) = 0.23832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.6387 2.6387 0.9617 1.1444 1.1444 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2906.87654455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49657467
PAW double counting = 5774.96626402 -5713.53372745
entropy T*S EENTRO = 0.01452843
eigenvalues EBANDS = -566.98449427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32225730 eV
energy without entropy = -90.33678573 energy(sigma->0) = -90.32710011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2888257E-02 (-0.1513615E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0432860 magnetization
Broyden mixing:
rms(total) = 0.81957E-02 rms(broyden)= 0.81946E-02
rms(prec ) = 0.15484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
3.4135 2.5659 1.9947 0.9230 1.0829 1.0829 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2907.98971888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48388843
PAW double counting = 5752.41575460 -5690.97888337
entropy T*S EENTRO = 0.01476106
eigenvalues EBANDS = -565.86608923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32514555 eV
energy without entropy = -90.33990661 energy(sigma->0) = -90.33006591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3165868E-02 (-0.1386333E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0420092 magnetization
Broyden mixing:
rms(total) = 0.57051E-02 rms(broyden)= 0.57024E-02
rms(prec ) = 0.92073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
4.4726 2.5266 2.3353 1.1367 1.1367 1.0331 0.8987 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2909.54717478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52120143
PAW double counting = 5764.31244944 -5702.87657880
entropy T*S EENTRO = 0.01491975
eigenvalues EBANDS = -564.34827029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32831142 eV
energy without entropy = -90.34323117 energy(sigma->0) = -90.33328467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2353191E-02 (-0.4149383E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0409863 magnetization
Broyden mixing:
rms(total) = 0.41267E-02 rms(broyden)= 0.41253E-02
rms(prec ) = 0.63437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
5.3783 2.7115 2.2608 1.5759 1.0829 1.0829 1.0849 1.0849 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.07297536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53350249
PAW double counting = 5768.54780988 -5707.11476457
entropy T*S EENTRO = 0.01495145
eigenvalues EBANDS = -563.83433033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33066461 eV
energy without entropy = -90.34561606 energy(sigma->0) = -90.33564843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1917264E-02 (-0.8097590E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0428531 magnetization
Broyden mixing:
rms(total) = 0.37892E-02 rms(broyden)= 0.37851E-02
rms(prec ) = 0.51792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
6.3582 3.0869 2.5019 1.8742 1.0224 1.0224 1.1320 1.1320 1.0405 0.9250
0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2909.97369357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51533981
PAW double counting = 5762.65204820 -5701.21425931
entropy T*S EENTRO = 0.01496937
eigenvalues EBANDS = -563.92212822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33258188 eV
energy without entropy = -90.34755125 energy(sigma->0) = -90.33757167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7016312E-03 (-0.1469203E-04)
number of electron 50.0000009 magnetization
augmentation part 2.0426901 magnetization
Broyden mixing:
rms(total) = 0.23372E-02 rms(broyden)= 0.23368E-02
rms(prec ) = 0.29958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
6.5025 3.0271 2.4435 1.9912 0.9913 0.9913 1.1127 1.1127 0.9554 0.9554
0.9537 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.05051109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51629850
PAW double counting = 5765.18999214 -5703.75276638
entropy T*S EENTRO = 0.01502756
eigenvalues EBANDS = -563.84646608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33328351 eV
energy without entropy = -90.34831107 energy(sigma->0) = -90.33829270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1324102E-03 (-0.5409776E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0424476 magnetization
Broyden mixing:
rms(total) = 0.10930E-02 rms(broyden)= 0.10922E-02
rms(prec ) = 0.15641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
6.8799 3.2454 2.5294 2.1949 1.0114 1.0114 1.3480 1.1582 1.1582 1.0152
1.0152 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.04475443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51610538
PAW double counting = 5765.56414780 -5704.12705493
entropy T*S EENTRO = 0.01501768
eigenvalues EBANDS = -563.85201925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33341592 eV
energy without entropy = -90.34843360 energy(sigma->0) = -90.33842181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3144733E-03 (-0.6392044E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0420120 magnetization
Broyden mixing:
rms(total) = 0.83955E-03 rms(broyden)= 0.83872E-03
rms(prec ) = 0.11007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.4183 3.8616 2.5999 2.2707 1.5873 0.9806 0.9806 1.0355 1.0355 1.0811
1.0811 0.9529 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.05782187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51709614
PAW double counting = 5767.39161287 -5705.95496697
entropy T*S EENTRO = 0.01499119
eigenvalues EBANDS = -563.83978357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33373039 eV
energy without entropy = -90.34872158 energy(sigma->0) = -90.33872745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4636223E-04 (-0.5366058E-06)
number of electron 50.0000009 magnetization
augmentation part 2.0420671 magnetization
Broyden mixing:
rms(total) = 0.59446E-03 rms(broyden)= 0.59441E-03
rms(prec ) = 0.77124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
7.3967 4.1080 2.6896 2.3644 1.8718 1.0336 1.0336 1.0833 1.0833 1.1284
1.1284 0.9528 0.9528 0.9382 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.03196442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51549930
PAW double counting = 5766.70753214 -5705.27052601
entropy T*S EENTRO = 0.01500054
eigenvalues EBANDS = -563.86446013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33377675 eV
energy without entropy = -90.34877729 energy(sigma->0) = -90.33877693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.4571519E-04 (-0.1148529E-05)
number of electron 50.0000009 magnetization
augmentation part 2.0422150 magnetization
Broyden mixing:
rms(total) = 0.38446E-03 rms(broyden)= 0.38409E-03
rms(prec ) = 0.46875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.7696 4.4389 2.6835 2.4654 2.1428 1.0071 1.0071 1.1040 1.1040 1.1790
1.1790 1.1430 0.9502 0.9502 0.9068 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.01335414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51487397
PAW double counting = 5765.95172711 -5704.51459594
entropy T*S EENTRO = 0.01501841
eigenvalues EBANDS = -563.88263371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33382247 eV
energy without entropy = -90.34884088 energy(sigma->0) = -90.33882861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1181116E-04 (-0.3130381E-06)
number of electron 50.0000009 magnetization
augmentation part 2.0421792 magnetization
Broyden mixing:
rms(total) = 0.27290E-03 rms(broyden)= 0.27283E-03
rms(prec ) = 0.34526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.9603 4.5764 2.7663 2.7474 2.0510 1.7717 1.0058 1.0058 1.0692 1.0692
1.1015 1.1015 0.9451 0.9451 0.8957 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.02187409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51545380
PAW double counting = 5765.79860751 -5704.36181764
entropy T*S EENTRO = 0.01501603
eigenvalues EBANDS = -563.87436174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33383428 eV
energy without entropy = -90.34885031 energy(sigma->0) = -90.33883962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3035383E-05 (-0.1439202E-06)
number of electron 50.0000009 magnetization
augmentation part 2.0421792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.95999064
-Hartree energ DENC = -2910.01684788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51509019
PAW double counting = 5765.58532672 -5704.14850434
entropy T*S EENTRO = 0.01500756
eigenvalues EBANDS = -563.87905141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33383732 eV
energy without entropy = -90.34884488 energy(sigma->0) = -90.33883984
--------------------------------------------------------------------------------------------------------
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 -79.6756 2 -79.8106 3 -79.6070 4 -79.5486 5 -93.0476
6 -93.1479 7 -92.9026 8 -92.9241 9 -39.5432 10 -39.5721
11 -39.7226 12 -39.7191 13 -39.5995 14 -39.5529 15 -39.9457
16 -39.9159 17 -39.8985 18 -43.8879
E-fermi : -5.7116 XC(G=0): -2.6306 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2038 2.00000
2 -24.0211 2.00000
3 -23.6922 2.00000
4 -23.3302 2.00000
5 -14.0924 2.00000
6 -13.4884 2.00000
7 -12.5109 2.00000
8 -11.5596 2.00000
9 -10.6091 2.00000
10 -9.7531 2.00000
11 -9.6848 2.00000
12 -9.2645 2.00000
13 -8.8897 2.00000
14 -8.8120 2.00000
15 -8.4601 2.00000
16 -8.0607 2.00000
17 -7.8700 2.00000
18 -7.8033 2.00000
19 -7.2074 2.00000
20 -6.9330 2.00000
21 -6.7354 2.00000
22 -6.6072 2.00000
23 -6.3290 2.00011
24 -6.1347 2.01081
25 -5.8749 1.98823
26 -0.1432 0.00000
27 0.1052 0.00000
28 0.3653 0.00000
29 0.6246 0.00000
30 0.7331 0.00000
31 1.3272 0.00000
32 1.3720 0.00000
33 1.5698 0.00000
34 1.6266 0.00000
35 1.8761 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0216 2.00000
3 -23.6926 2.00000
4 -23.3308 2.00000
5 -14.0925 2.00000
6 -13.4889 2.00000
7 -12.5116 2.00000
8 -11.5594 2.00000
9 -10.6100 2.00000
10 -9.7524 2.00000
11 -9.6839 2.00000
12 -9.2653 2.00000
13 -8.8931 2.00000
14 -8.8126 2.00000
15 -8.4609 2.00000
16 -8.0636 2.00000
17 -7.8677 2.00000
18 -7.8008 2.00000
19 -7.2100 2.00000
20 -6.9354 2.00000
21 -6.7374 2.00000
22 -6.6075 2.00000
23 -6.3295 2.00011
24 -6.1350 2.01075
25 -5.8776 1.99476
26 -0.0556 0.00000
27 0.2978 0.00000
28 0.3492 0.00000
29 0.5775 0.00000
30 0.8185 0.00000
31 0.9746 0.00000
32 1.2278 0.00000
33 1.4619 0.00000
34 1.6101 0.00000
35 1.7106 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0217 2.00000
3 -23.6928 2.00000
4 -23.3306 2.00000
5 -14.0921 2.00000
6 -13.4889 2.00000
7 -12.5126 2.00000
8 -11.5601 2.00000
9 -10.6053 2.00000
10 -9.7527 2.00000
11 -9.6915 2.00000
12 -9.2642 2.00000
13 -8.8868 2.00000
14 -8.8124 2.00000
15 -8.4630 2.00000
16 -8.0692 2.00000
17 -7.8645 2.00000
18 -7.8053 2.00000
19 -7.2080 2.00000
20 -6.9293 2.00000
21 -6.7379 2.00000
22 -6.6079 2.00000
23 -6.3309 2.00011
24 -6.1336 2.01102
25 -5.8731 1.98382
26 -0.1072 0.00000
27 0.1501 0.00000
28 0.5670 0.00000
29 0.6084 0.00000
30 0.6147 0.00000
31 1.0703 0.00000
32 1.3493 0.00000
33 1.4237 0.00000
34 1.5378 0.00000
35 1.7994 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2043 2.00000
2 -24.0216 2.00000
3 -23.6928 2.00000
4 -23.3306 2.00000
5 -14.0926 2.00000
6 -13.4887 2.00000
7 -12.5113 2.00000
8 -11.5602 2.00000
9 -10.6094 2.00000
10 -9.7536 2.00000
11 -9.6851 2.00000
12 -9.2651 2.00000
13 -8.8902 2.00000
14 -8.8124 2.00000
15 -8.4608 2.00000
16 -8.0613 2.00000
17 -7.8706 2.00000
18 -7.8040 2.00000
19 -7.2077 2.00000
20 -6.9341 2.00000
21 -6.7358 2.00000
22 -6.6078 2.00000
23 -6.3301 2.00011
24 -6.1350 2.01075
25 -5.8760 1.99085
26 -0.1478 0.00000
27 0.1236 0.00000
28 0.5488 0.00000
29 0.6454 0.00000
30 0.7639 0.00000
31 0.9555 0.00000
32 1.3674 0.00000
33 1.5211 0.00000
34 1.6737 0.00000
35 1.7294 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2041 2.00000
2 -24.0216 2.00000
3 -23.6928 2.00000
4 -23.3307 2.00000
5 -14.0920 2.00000
6 -13.4890 2.00000
7 -12.5129 2.00000
8 -11.5592 2.00000
9 -10.6057 2.00000
10 -9.7516 2.00000
11 -9.6903 2.00000
12 -9.2645 2.00000
13 -8.8898 2.00000
14 -8.8124 2.00000
15 -8.4631 2.00000
16 -8.0716 2.00000
17 -7.8614 2.00000
18 -7.8023 2.00000
19 -7.2101 2.00000
20 -6.9306 2.00000
21 -6.7394 2.00000
22 -6.6073 2.00000
23 -6.3309 2.00011
24 -6.1330 2.01114
25 -5.8749 1.98830
26 -0.0027 0.00000
27 0.2784 0.00000
28 0.4682 0.00000
29 0.6525 0.00000
30 0.7529 0.00000
31 0.9978 0.00000
32 1.2153 0.00000
33 1.3005 0.00000
34 1.4281 0.00000
35 1.5272 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2043 2.00000
2 -24.0215 2.00000
3 -23.6928 2.00000
4 -23.3306 2.00000
5 -14.0920 2.00000
6 -13.4889 2.00000
7 -12.5126 2.00000
8 -11.5601 2.00000
9 -10.6052 2.00000
10 -9.7528 2.00000
11 -9.6914 2.00000
12 -9.2643 2.00000
13 -8.8868 2.00000
14 -8.8122 2.00000
15 -8.4631 2.00000
16 -8.0691 2.00000
17 -7.8644 2.00000
18 -7.8054 2.00000
19 -7.2077 2.00000
20 -6.9296 2.00000
21 -6.7375 2.00000
22 -6.6079 2.00000
23 -6.3313 2.00011
24 -6.1331 2.01112
25 -5.8731 1.98395
26 -0.1128 0.00000
27 0.1507 0.00000
28 0.5774 0.00000
29 0.7451 0.00000
30 0.8397 0.00000
31 1.0373 0.00000
32 1.0901 0.00000
33 1.3314 0.00000
34 1.4565 0.00000
35 1.6063 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2042 2.00000
2 -24.0216 2.00000
3 -23.6926 2.00000
4 -23.3308 2.00000
5 -14.0926 2.00000
6 -13.4888 2.00000
7 -12.5116 2.00000
8 -11.5594 2.00000
9 -10.6099 2.00000
10 -9.7524 2.00000
11 -9.6841 2.00000
12 -9.2654 2.00000
13 -8.8931 2.00000
14 -8.8125 2.00000
15 -8.4610 2.00000
16 -8.0635 2.00000
17 -7.8676 2.00000
18 -7.8008 2.00000
19 -7.2097 2.00000
20 -6.9357 2.00000
21 -6.7373 2.00000
22 -6.6073 2.00000
23 -6.3303 2.00011
24 -6.1343 2.01090
25 -5.8774 1.99428
26 -0.0583 0.00000
27 0.2529 0.00000
28 0.4973 0.00000
29 0.6283 0.00000
30 0.9074 0.00000
31 1.0261 0.00000
32 1.0901 0.00000
33 1.3381 0.00000
34 1.5360 0.00000
35 1.6439 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2039 2.00000
2 -24.0211 2.00000
3 -23.6923 2.00000
4 -23.3304 2.00000
5 -14.0919 2.00000
6 -13.4888 2.00000
7 -12.5127 2.00000
8 -11.5587 2.00000
9 -10.6053 2.00000
10 -9.7514 2.00000
11 -9.6900 2.00000
12 -9.2643 2.00000
13 -8.8895 2.00000
14 -8.8120 2.00000
15 -8.4629 2.00000
16 -8.0712 2.00000
17 -7.8609 2.00000
18 -7.8017 2.00000
19 -7.2092 2.00000
20 -6.9303 2.00000
21 -6.7385 2.00000
22 -6.6065 2.00000
23 -6.3309 2.00011
24 -6.1318 2.01137
25 -5.8744 1.98708
26 -0.0024 0.00000
27 0.2442 0.00000
28 0.4978 0.00000
29 0.7827 0.00000
30 0.9435 0.00000
31 1.0481 0.00000
32 1.1128 0.00000
33 1.2415 0.00000
34 1.2937 0.00000
35 1.5909 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
13.678 -16.759 -0.038 -0.023 0.007 0.048 0.029 -0.009
-16.759 20.565 0.049 0.030 -0.009 -0.062 -0.037 0.011
-0.038 0.049 -10.255 0.010 -0.052 12.668 -0.013 0.069
-0.023 0.030 0.010 -10.235 0.046 -0.013 12.641 -0.062
0.007 -0.009 -0.052 0.046 -10.348 0.069 -0.062 12.793
0.048 -0.062 12.668 -0.013 0.069 -15.568 0.017 -0.093
0.029 -0.037 -0.013 12.641 -0.062 0.017 -15.532 0.083
-0.009 0.011 0.069 -0.062 12.793 -0.093 0.083 -15.736
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.135 0.081 -0.026 0.054 0.033 -0.010
0.574 0.139 0.126 0.075 -0.023 0.025 0.015 -0.005
0.135 0.126 2.283 -0.026 0.104 0.291 -0.015 0.071
0.081 0.075 -0.026 2.262 -0.087 -0.015 0.267 -0.062
-0.026 -0.023 0.104 -0.087 2.475 0.071 -0.063 0.421
0.054 0.025 0.291 -0.015 0.071 0.042 -0.005 0.020
0.033 0.015 -0.015 0.267 -0.063 -0.005 0.036 -0.017
-0.010 -0.005 0.071 -0.062 0.421 0.020 -0.017 0.080
------------------------ 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 588.85398 1036.45421 -684.35024 -49.53622 -88.87591 -427.08340
Hartree 1266.10755 1456.55634 187.36410 -44.20349 -48.90827 -289.93581
E(xc) -204.26927 -203.62811 -204.59453 0.03460 -0.11450 -0.37993
Local -2434.70732 -3047.73298 -94.76214 97.85786 130.40050 700.13468
n-local 16.94702 16.28495 16.95193 0.73084 -1.06768 -0.22589
augment 7.26359 6.65669 7.77690 -0.38879 0.55098 0.83953
Kinetic 749.79523 725.41321 761.76331 -4.55487 7.89397 17.06130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4761684 -2.4626325 -2.3176102 -0.0600722 -0.1209084 0.4104787
in kB -3.9672608 -3.9455740 -3.7132225 -0.0962463 -0.1937167 0.6576596
external PRESSURE = -3.8753524 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
-----------------------------------------------------------------------------------------------
-.520E+02 0.176E+03 0.789E+02 0.549E+02 -.192E+03 -.885E+02 -.287E+01 0.158E+02 0.949E+01 -.426E-04 -.205E-03 0.185E-03
-.852E+02 -.712E+02 -.278E+02 0.770E+02 0.710E+02 0.456E+02 0.820E+01 0.199E+00 -.177E+02 0.530E-03 0.286E-03 -.562E-03
0.904E+02 0.658E+02 -.128E+03 -.931E+02 -.690E+02 0.138E+03 0.263E+01 0.320E+01 -.101E+02 -.771E-04 -.483E-03 0.339E-03
0.166E+03 -.113E+03 0.807E+02 -.205E+03 0.110E+03 -.852E+02 0.389E+02 0.253E+01 0.442E+01 -.498E-03 -.356E-04 0.152E-04
0.849E+02 0.156E+03 -.418E+01 -.870E+02 -.159E+03 0.439E+01 0.216E+01 0.313E+01 -.192E+00 -.572E-03 -.193E-03 0.489E-03
-.157E+03 0.646E+02 0.560E+02 0.161E+03 -.654E+02 -.571E+02 -.364E+01 0.681E+00 0.107E+01 0.754E-03 -.257E-03 -.235E-03
0.439E+02 -.725E+02 -.145E+03 -.428E+02 0.758E+02 0.148E+03 -.118E+01 -.340E+01 -.214E+01 -.237E-03 0.100E-03 -.183E-03
-.443E+02 -.145E+03 0.596E+02 0.443E+02 0.148E+03 -.609E+02 -.222E-01 -.258E+01 0.139E+01 -.101E-04 0.705E-03 -.251E-03
0.413E+01 0.411E+02 -.321E+02 -.385E+01 -.435E+02 0.344E+02 -.245E+00 0.234E+01 -.216E+01 -.137E-04 -.577E-04 0.940E-04
0.357E+02 0.258E+02 0.311E+02 -.379E+02 -.266E+02 -.334E+02 0.214E+01 0.842E+00 0.220E+01 -.108E-04 -.247E-04 0.129E-04
-.255E+02 0.110E+02 0.476E+02 0.264E+02 -.113E+02 -.507E+02 -.925E+00 0.242E+00 0.304E+01 0.554E-04 -.440E-04 -.808E-04
-.426E+02 0.187E+02 -.232E+02 0.450E+02 -.196E+02 0.254E+02 -.235E+01 0.886E+00 -.205E+01 0.671E-04 -.220E-04 0.253E-04
0.335E+02 -.710E+01 -.419E+02 -.358E+02 0.717E+01 0.440E+02 0.230E+01 0.925E-02 -.222E+01 -.319E-04 -.224E-04 0.323E-04
-.225E+02 -.299E+02 -.364E+02 0.254E+02 0.315E+02 0.375E+02 -.269E+01 -.158E+01 -.818E+00 0.102E-04 0.725E-04 0.689E-04
0.471E+01 -.371E+02 -.168E+02 -.631E+01 0.388E+02 0.187E+02 0.167E+01 -.167E+01 -.200E+01 0.623E-06 0.110E-03 -.149E-04
0.664E+01 -.170E+02 0.439E+02 -.793E+01 0.172E+02 -.469E+02 0.123E+01 -.153E+00 0.285E+01 0.162E-04 0.765E-04 -.150E-04
-.359E+02 -.247E+02 0.750E+01 0.388E+02 0.258E+02 -.760E+01 -.296E+01 -.107E+01 0.138E+00 -.772E-04 0.248E-04 -.283E-04
-.413E+02 -.570E+02 0.605E+02 0.469E+02 0.608E+02 -.652E+02 -.566E+01 -.381E+01 0.460E+01 -.277E-03 -.134E-03 0.210E-03
-----------------------------------------------------------------------------------------------
-.367E+02 -.156E+02 0.103E+02 0.639E-13 0.142E-13 0.284E-13 0.367E+02 0.156E+02 -.102E+02 -.414E-03 -.103E-03 0.101E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73701 2.46201 4.89426 0.028079 0.135157 -0.048326
5.62488 4.99880 5.00559 -0.008722 0.012715 0.019491
2.79206 3.64875 6.36564 -0.072542 0.051177 0.057230
1.86317 5.99847 5.28035 -0.091065 -0.071180 -0.008491
3.26732 2.28354 5.61219 0.013471 -0.114655 0.019092
6.03429 3.44448 4.67778 -0.151401 -0.154042 -0.036218
2.42484 5.22740 6.63573 -0.070446 -0.141480 -0.089523
5.65154 6.54704 4.44963 0.041904 0.083662 0.065643
3.38390 1.19833 6.61753 0.028350 -0.010951 0.103202
2.27365 1.89739 4.57713 -0.000051 0.072044 -0.097604
6.46589 3.33860 3.26149 0.024265 -0.039344 -0.095001
7.10471 3.03989 5.61237 0.125124 -0.056736 0.105793
1.34954 5.23065 7.66500 0.024123 0.077190 -0.119714
3.65237 5.94470 7.02728 0.185868 0.017633 0.306258
4.82323 7.35475 5.39793 0.070609 0.037609 -0.095224
5.04968 6.61684 3.08874 -0.064805 0.003046 -0.091820
7.04880 7.05646 4.38634 0.015422 0.062517 0.034089
2.55398 6.43709 4.75560 -0.098183 0.035637 -0.028877
-----------------------------------------------------------------------------------
total drift: 0.011681 0.021655 0.025188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3338373162 eV
energy without entropy= -90.3488448774 energy(sigma->0) = -90.33883984
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.235 2.976 0.005 4.216
3 1.232 2.987 0.004 4.222
4 1.247 2.940 0.011 4.198
5 0.670 0.959 0.313 1.942
6 0.673 0.963 0.310 1.945
7 0.675 0.963 0.300 1.938
8 0.688 0.984 0.205 1.877
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.76 1.15 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.834
User time (sec): 160.934
System time (sec): 0.900
Elapsed time (sec): 162.070
Maximum memory used (kb): 890332.
Average memory used (kb): N/A
Minor page faults: 175937
Major page faults: 0
Voluntary context switches: 5356