./iterations/neb0_image01_iter28_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:46:15
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 0.242 0.472- 5 1.64 6 1.64
2 0.553 0.476 0.368- 6 1.65 8 1.65
3 0.333 0.379 0.659- 5 1.64 7 1.65
4 0.270 0.645 0.622- 18 0.96 7 1.65
5 0.329 0.250 0.558- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.600 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.268 0.516 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.529 0.639 0.373- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.463- 5 1.49
11 0.673 0.252 0.330- 6 1.48
12 0.684 0.351 0.552- 6 1.49
13 0.123 0.492 0.746- 7 1.48
14 0.341 0.536 0.853- 7 1.49
15 0.388 0.677 0.343- 8 1.48
16 0.616 0.705 0.270- 8 1.50
17 0.561 0.688 0.511- 8 1.50
18 0.343 0.708 0.617- 4 0.96
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)
0.467883500 0.241903830 0.471897250
0.552713130 0.475974500 0.368048640
0.333279540 0.379278200 0.658901870
0.270245000 0.645024580 0.622140740
0.328577710 0.249650500 0.558168360
0.599667670 0.331251270 0.431158040
0.267508990 0.515540920 0.724641480
0.529138230 0.639382000 0.372568180
0.317975170 0.124937470 0.639333040
0.214043730 0.261169920 0.463178920
0.673121060 0.251602760 0.329701280
0.684353260 0.350584890 0.552375460
0.122967780 0.491554400 0.745528230
0.341390280 0.536055480 0.852582560
0.388464380 0.676749820 0.343289940
0.615558580 0.704945470 0.269584430
0.560572260 0.688435880 0.510853240
0.342625890 0.708476040 0.617106330
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)
0.46788350 0.24190383 0.47189725
0.55271313 0.47597450 0.36804864
0.33327954 0.37927820 0.65890187
0.27024500 0.64502458 0.62214074
0.32857771 0.24965050 0.55816836
0.59966767 0.33125127 0.43115804
0.26750899 0.51554092 0.72464148
0.52913823 0.63938200 0.37256818
0.31797517 0.12493747 0.63933304
0.21404373 0.26116992 0.46317892
0.67312106 0.25160276 0.32970128
0.68435326 0.35058489 0.55237546
0.12296778 0.49155440 0.74552823
0.34139028 0.53605548 0.85258256
0.38846438 0.67674982 0.34328994
0.61555858 0.70494547 0.26958443
0.56057226 0.68843588 0.51085324
0.34262589 0.70847604 0.61710633
position of ions in cartesian coordinates (Angst):
4.67883500 2.41903830 4.71897250
5.52713130 4.75974500 3.68048640
3.33279540 3.79278200 6.58901870
2.70245000 6.45024580 6.22140740
3.28577710 2.49650500 5.58168360
5.99667670 3.31251270 4.31158040
2.67508990 5.15540920 7.24641480
5.29138230 6.39382000 3.72568180
3.17975170 1.24937470 6.39333040
2.14043730 2.61169920 4.63178920
6.73121060 2.51602760 3.29701280
6.84353260 3.50584890 5.52375460
1.22967780 4.91554400 7.45528230
3.41390280 5.36055480 8.52582560
3.88464380 6.76749820 3.43289940
6.15558580 7.04945470 2.69584430
5.60572260 6.88435880 5.10853240
3.42625890 7.08476040 6.17106330
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3659958E+03 (-0.1429513E+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 = 868.48628410
-Hartree energ DENC = -2663.61298972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82726769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00186537
eigenvalues EBANDS = -271.42770308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.99581161 eV
energy without entropy = 365.99767698 energy(sigma->0) = 365.99643340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629695E+03 (-0.3496955E+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 = 868.48628410
-Hartree energ DENC = -2663.61298972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82726769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270796
eigenvalues EBANDS = -634.40177601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02631201 eV
energy without entropy = 3.02360405 energy(sigma->0) = 3.02540936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9864309E+02 (-0.9829658E+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 = 868.48628410
-Hartree energ DENC = -2663.61298972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82726769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02085184
eigenvalues EBANDS = -733.06301423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61678233 eV
energy without entropy = -95.63763417 energy(sigma->0) = -95.62373295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4541197E+01 (-0.4531038E+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 = 868.48628410
-Hartree energ DENC = -2663.61298972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82726769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02674457
eigenvalues EBANDS = -737.61010436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15797973 eV
energy without entropy = -100.18472430 energy(sigma->0) = -100.16689459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9062745E-01 (-0.9057168E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6762512 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2663.61298972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82726769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02628431
eigenvalues EBANDS = -737.70027155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24860718 eV
energy without entropy = -100.27489149 energy(sigma->0) = -100.25736862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8617518E+01 (-0.3113410E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1121520 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2766.50264981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58586865
PAW double counting = 3095.18658920 -3033.60111946
entropy T*S EENTRO = 0.01865377
eigenvalues EBANDS = -631.43986707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63108943 eV
energy without entropy = -91.64974320 energy(sigma->0) = -91.63730735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8103768E+00 (-0.1825928E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0253004 magnetization
Broyden mixing:
rms(total) = 0.48270E+00 rms(broyden)= 0.48263E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1431 1.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2792.36446715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65614439
PAW double counting = 4701.13240193 -4639.65726709
entropy T*S EENTRO = 0.01758064
eigenvalues EBANDS = -606.72654060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82071260 eV
energy without entropy = -90.83829324 energy(sigma->0) = -90.82657281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814728E+00 (-0.5643202E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0486239 magnetization
Broyden mixing:
rms(total) = 0.16808E+00 rms(broyden)= 0.16806E+00
rms(prec ) = 0.22910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2032 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2807.27071958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89037483
PAW double counting = 5403.24085240 -5341.76764771
entropy T*S EENTRO = 0.01691487
eigenvalues EBANDS = -592.67044994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43923983 eV
energy without entropy = -90.45615471 energy(sigma->0) = -90.44487813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8625443E-01 (-0.1381729E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0517147 magnetization
Broyden mixing:
rms(total) = 0.43209E-01 rms(broyden)= 0.43186E-01
rms(prec ) = 0.85613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.3627 1.1061 1.1061 1.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2823.39152971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92826246
PAW double counting = 5707.86156832 -5646.44527656
entropy T*S EENTRO = 0.01676228
eigenvalues EBANDS = -577.44420748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35298540 eV
energy without entropy = -90.36974768 energy(sigma->0) = -90.35857283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5863362E-02 (-0.4439608E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0411342 magnetization
Broyden mixing:
rms(total) = 0.31419E-01 rms(broyden)= 0.31406E-01
rms(prec ) = 0.54041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.2631 2.2631 0.8991 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2831.94992734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28794155
PAW double counting = 5741.80341115 -5680.40128438
entropy T*S EENTRO = 0.01668038
eigenvalues EBANDS = -569.22537868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34712204 eV
energy without entropy = -90.36380242 energy(sigma->0) = -90.35268216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3714951E-02 (-0.6458710E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0428128 magnetization
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.15045E-01
rms(prec ) = 0.33554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
2.6587 1.9700 1.0769 1.0769 1.2164 1.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2833.19163063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25394686
PAW double counting = 5693.09206674 -5631.65998032
entropy T*S EENTRO = 0.01649516
eigenvalues EBANDS = -567.98317008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35083699 eV
energy without entropy = -90.36733215 energy(sigma->0) = -90.35633538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3475867E-02 (-0.7063575E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0473580 magnetization
Broyden mixing:
rms(total) = 0.12681E-01 rms(broyden)= 0.12671E-01
rms(prec ) = 0.23169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.6599 2.5835 0.9513 1.1283 1.1283 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2835.51096643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31777174
PAW double counting = 5688.33066409 -5626.88418467
entropy T*S EENTRO = 0.01633674
eigenvalues EBANDS = -565.74536962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35431286 eV
energy without entropy = -90.37064960 energy(sigma->0) = -90.35975844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2752495E-02 (-0.1338605E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0465092 magnetization
Broyden mixing:
rms(total) = 0.76132E-02 rms(broyden)= 0.76124E-02
rms(prec ) = 0.14770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
3.4081 2.4633 2.0894 0.9354 1.0874 1.0874 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2836.45513073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30622276
PAW double counting = 5669.57007113 -5608.12040991
entropy T*S EENTRO = 0.01636034
eigenvalues EBANDS = -564.79561424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35706535 eV
energy without entropy = -90.37342569 energy(sigma->0) = -90.36251880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2971433E-02 (-0.1525273E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0448958 magnetization
Broyden mixing:
rms(total) = 0.58122E-02 rms(broyden)= 0.58088E-02
rms(prec ) = 0.93273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
4.3689 2.5567 2.2626 1.1288 1.1288 1.0564 0.9099 0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2837.92722481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34295355
PAW double counting = 5681.21887341 -5619.77006276
entropy T*S EENTRO = 0.01631808
eigenvalues EBANDS = -563.36232955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36003678 eV
energy without entropy = -90.37635487 energy(sigma->0) = -90.36547614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2115387E-02 (-0.3450573E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0441194 magnetization
Broyden mixing:
rms(total) = 0.40588E-02 rms(broyden)= 0.40576E-02
rms(prec ) = 0.61975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
5.0981 2.6635 2.3452 1.0634 1.0634 1.3850 1.0752 1.0752 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.36032188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35083867
PAW double counting = 5683.83680148 -5622.39022839
entropy T*S EENTRO = 0.01626461
eigenvalues EBANDS = -562.93694196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36215217 eV
energy without entropy = -90.37841678 energy(sigma->0) = -90.36757371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1368941E-02 (-0.6437153E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0456645 magnetization
Broyden mixing:
rms(total) = 0.35075E-02 rms(broyden)= 0.35040E-02
rms(prec ) = 0.48965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
5.7879 2.9091 2.5833 1.7582 1.0076 1.0076 1.1299 1.1299 1.0201 1.0201
0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.37689784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34175412
PAW double counting = 5680.27507095 -5618.82520052
entropy T*S EENTRO = 0.01622254
eigenvalues EBANDS = -562.91590566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36352111 eV
energy without entropy = -90.37974365 energy(sigma->0) = -90.36892862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.8135830E-03 (-0.1534112E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0457090 magnetization
Broyden mixing:
rms(total) = 0.19576E-02 rms(broyden)= 0.19571E-02
rms(prec ) = 0.25570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.4042 2.9861 2.4040 2.0879 0.9978 0.9978 1.1338 1.1338 0.8666 0.9510
1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.43495490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34021161
PAW double counting = 5681.22672781 -5619.77678094
entropy T*S EENTRO = 0.01623467
eigenvalues EBANDS = -562.85720823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36433469 eV
energy without entropy = -90.38056936 energy(sigma->0) = -90.36974625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2146472E-03 (-0.3876360E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0456968 magnetization
Broyden mixing:
rms(total) = 0.12461E-02 rms(broyden)= 0.12459E-02
rms(prec ) = 0.16849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
6.7959 3.6297 2.6533 2.3906 1.6519 1.0005 1.0005 1.1264 1.1264 1.0612
1.0612 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.38240804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33688732
PAW double counting = 5680.76673521 -5619.31632012
entropy T*S EENTRO = 0.01623228
eigenvalues EBANDS = -562.90711129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36454934 eV
energy without entropy = -90.38078162 energy(sigma->0) = -90.36996010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2435981E-03 (-0.5945230E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0452442 magnetization
Broyden mixing:
rms(total) = 0.65423E-03 rms(broyden)= 0.65325E-03
rms(prec ) = 0.85058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.2956 3.9776 2.6466 2.2577 1.6348 0.9935 0.9935 1.0985 1.0985 1.0757
1.0757 0.9679 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.41371900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33883691
PAW double counting = 5683.15266052 -5621.70289457
entropy T*S EENTRO = 0.01623528
eigenvalues EBANDS = -562.87734737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36479294 eV
energy without entropy = -90.38102822 energy(sigma->0) = -90.37020470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1910274E-04 (-0.5221537E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0452141 magnetization
Broyden mixing:
rms(total) = 0.66505E-03 rms(broyden)= 0.66496E-03
rms(prec ) = 0.83929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.4043 4.1297 2.6568 2.1472 1.9950 1.0286 1.0286 1.1727 1.1727 1.1677
1.1677 0.9924 0.9924 0.9299 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.41054179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33879615
PAW double counting = 5682.97333133 -5621.52367671
entropy T*S EENTRO = 0.01623369
eigenvalues EBANDS = -562.88039001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36481204 eV
energy without entropy = -90.38104573 energy(sigma->0) = -90.37022327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.4713504E-04 (-0.7292145E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0452494 magnetization
Broyden mixing:
rms(total) = 0.30730E-03 rms(broyden)= 0.30713E-03
rms(prec ) = 0.40370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
7.6856 4.5745 2.6887 2.6887 1.9172 1.5242 1.0041 1.0041 1.1261 1.1261
1.1434 1.1434 0.9094 0.9094 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.40049608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33854612
PAW double counting = 5682.15097367 -5620.70134412
entropy T*S EENTRO = 0.01623042
eigenvalues EBANDS = -562.89020448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36485918 eV
energy without entropy = -90.38108960 energy(sigma->0) = -90.37026932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1591564E-04 (-0.5742884E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0453469 magnetization
Broyden mixing:
rms(total) = 0.25755E-03 rms(broyden)= 0.25727E-03
rms(prec ) = 0.32390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.7459 4.7515 2.7419 2.7419 2.0259 1.6660 1.0644 1.0644 1.0563 1.0563
1.0984 1.0984 0.9371 0.9371 0.9145 0.9145 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.38654433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33781782
PAW double counting = 5681.76957893 -5620.31981344
entropy T*S EENTRO = 0.01622731
eigenvalues EBANDS = -562.90357667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36487509 eV
energy without entropy = -90.38110240 energy(sigma->0) = -90.37028420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2893601E-05 (-0.1165053E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0453469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.48628410
-Hartree energ DENC = -2838.38934619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33797633
PAW double counting = 5681.87953904 -5620.42982515
entropy T*S EENTRO = 0.01622744
eigenvalues EBANDS = -562.90088476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36487799 eV
energy without entropy = -90.38110543 energy(sigma->0) = -90.37028713
--------------------------------------------------------------------------------------------------------
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 -79.6247 2 -79.7100 3 -79.6323 4 -79.7016 5 -93.0942
6 -93.1094 7 -93.0055 8 -92.8567 9 -39.6327 10 -39.6021
11 -39.6263 12 -39.6045 13 -39.5343 14 -39.6656 15 -39.7440
16 -39.7509 17 -39.8501 18 -44.0822
E-fermi : -5.7533 XC(G=0): -2.6538 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2088 2.00000
2 -24.0118 2.00000
3 -23.6369 2.00000
4 -23.3025 2.00000
5 -14.0697 2.00000
6 -13.4868 2.00000
7 -12.6755 2.00000
8 -11.6242 2.00000
9 -10.5454 2.00000
10 -9.7771 2.00000
11 -9.4196 2.00000
12 -9.2929 2.00000
13 -8.9564 2.00000
14 -8.5629 2.00000
15 -8.4341 2.00000
16 -8.1927 2.00000
17 -7.8881 2.00000
18 -7.6409 2.00000
19 -7.1075 2.00000
20 -6.9130 2.00000
21 -6.7606 2.00000
22 -6.5177 2.00000
23 -6.3416 2.00026
24 -6.1570 2.01505
25 -5.9158 1.98623
26 -0.0385 0.00000
27 0.0194 0.00000
28 0.5597 0.00000
29 0.6443 0.00000
30 0.7165 0.00000
31 1.1626 0.00000
32 1.3647 0.00000
33 1.5446 0.00000
34 1.6261 0.00000
35 1.7142 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0123 2.00000
3 -23.6374 2.00000
4 -23.3030 2.00000
5 -14.0699 2.00000
6 -13.4870 2.00000
7 -12.6760 2.00000
8 -11.6247 2.00000
9 -10.5450 2.00000
10 -9.7768 2.00000
11 -9.4222 2.00000
12 -9.2934 2.00000
13 -8.9564 2.00000
14 -8.5634 2.00000
15 -8.4337 2.00000
16 -8.1928 2.00000
17 -7.8894 2.00000
18 -7.6414 2.00000
19 -7.1098 2.00000
20 -6.9145 2.00000
21 -6.7616 2.00000
22 -6.5188 2.00000
23 -6.3437 2.00024
24 -6.1525 2.01620
25 -5.9201 1.99638
26 -0.0234 0.00000
27 0.1383 0.00000
28 0.5727 0.00000
29 0.6697 0.00000
30 0.7688 0.00000
31 0.9653 0.00000
32 1.3046 0.00000
33 1.4365 0.00000
34 1.6679 0.00000
35 1.6974 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0123 2.00000
3 -23.6373 2.00000
4 -23.3030 2.00000
5 -14.0693 2.00000
6 -13.4868 2.00000
7 -12.6778 2.00000
8 -11.6249 2.00000
9 -10.5426 2.00000
10 -9.7772 2.00000
11 -9.4199 2.00000
12 -9.2956 2.00000
13 -8.9560 2.00000
14 -8.5625 2.00000
15 -8.4388 2.00000
16 -8.1941 2.00000
17 -7.8916 2.00000
18 -7.6407 2.00000
19 -7.1072 2.00000
20 -6.9145 2.00000
21 -6.7569 2.00000
22 -6.5222 2.00000
23 -6.3397 2.00027
24 -6.1577 2.01489
25 -5.9102 1.97189
26 -0.0369 0.00000
27 0.0449 0.00000
28 0.5038 0.00000
29 0.6619 0.00000
30 0.9272 0.00000
31 0.9894 0.00000
32 1.1504 0.00000
33 1.4833 0.00000
34 1.5678 0.00000
35 1.7275 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0123 2.00000
3 -23.6374 2.00000
4 -23.3029 2.00000
5 -14.0700 2.00000
6 -13.4868 2.00000
7 -12.6760 2.00000
8 -11.6250 2.00000
9 -10.5451 2.00000
10 -9.7778 2.00000
11 -9.4209 2.00000
12 -9.2937 2.00000
13 -8.9560 2.00000
14 -8.5620 2.00000
15 -8.4346 2.00000
16 -8.1939 2.00000
17 -7.8891 2.00000
18 -7.6417 2.00000
19 -7.1098 2.00000
20 -6.9117 2.00000
21 -6.7606 2.00000
22 -6.5185 2.00000
23 -6.3435 2.00025
24 -6.1581 2.01478
25 -5.9169 1.98897
26 -0.0223 0.00000
27 0.1519 0.00000
28 0.4784 0.00000
29 0.7045 0.00000
30 0.7564 0.00000
31 1.0193 0.00000
32 1.2633 0.00000
33 1.4118 0.00000
34 1.6399 0.00000
35 1.6910 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0123 2.00000
3 -23.6374 2.00000
4 -23.3029 2.00000
5 -14.0693 2.00000
6 -13.4867 2.00000
7 -12.6779 2.00000
8 -11.6247 2.00000
9 -10.5419 2.00000
10 -9.7765 2.00000
11 -9.4220 2.00000
12 -9.2956 2.00000
13 -8.9555 2.00000
14 -8.5622 2.00000
15 -8.4381 2.00000
16 -8.1935 2.00000
17 -7.8922 2.00000
18 -7.6406 2.00000
19 -7.1089 2.00000
20 -6.9152 2.00000
21 -6.7569 2.00000
22 -6.5227 2.00000
23 -6.3411 2.00026
24 -6.1522 2.01628
25 -5.9139 1.98151
26 -0.0211 0.00000
27 0.1206 0.00000
28 0.5873 0.00000
29 0.7150 0.00000
30 0.8552 0.00000
31 1.0273 0.00000
32 1.2083 0.00000
33 1.2984 0.00000
34 1.5519 0.00000
35 1.5899 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0122 2.00000
3 -23.6373 2.00000
4 -23.3031 2.00000
5 -14.0694 2.00000
6 -13.4865 2.00000
7 -12.6779 2.00000
8 -11.6251 2.00000
9 -10.5420 2.00000
10 -9.7777 2.00000
11 -9.4207 2.00000
12 -9.2959 2.00000
13 -8.9550 2.00000
14 -8.5610 2.00000
15 -8.4389 2.00000
16 -8.1947 2.00000
17 -7.8920 2.00000
18 -7.6411 2.00000
19 -7.1086 2.00000
20 -6.9125 2.00000
21 -6.7561 2.00000
22 -6.5225 2.00000
23 -6.3408 2.00026
24 -6.1579 2.01485
25 -5.9101 1.97147
26 0.0250 0.00000
27 0.0939 0.00000
28 0.4985 0.00000
29 0.7049 0.00000
30 0.8275 0.00000
31 1.0293 0.00000
32 1.1390 0.00000
33 1.3821 0.00000
34 1.4904 0.00000
35 1.7288 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0123 2.00000
3 -23.6373 2.00000
4 -23.3030 2.00000
5 -14.0700 2.00000
6 -13.4868 2.00000
7 -12.6761 2.00000
8 -11.6248 2.00000
9 -10.5444 2.00000
10 -9.7771 2.00000
11 -9.4228 2.00000
12 -9.2937 2.00000
13 -8.9554 2.00000
14 -8.5619 2.00000
15 -8.4339 2.00000
16 -8.1934 2.00000
17 -7.8898 2.00000
18 -7.6416 2.00000
19 -7.1112 2.00000
20 -6.9125 2.00000
21 -6.7605 2.00000
22 -6.5193 2.00000
23 -6.3449 2.00024
24 -6.1526 2.01617
25 -5.9203 1.99677
26 -0.0119 0.00000
27 0.2359 0.00000
28 0.6255 0.00000
29 0.6687 0.00000
30 0.8445 0.00000
31 0.9709 0.00000
32 1.1991 0.00000
33 1.2965 0.00000
34 1.4627 0.00000
35 1.5671 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0119 2.00000
3 -23.6369 2.00000
4 -23.3026 2.00000
5 -14.0692 2.00000
6 -13.4864 2.00000
7 -12.6777 2.00000
8 -11.6246 2.00000
9 -10.5411 2.00000
10 -9.7766 2.00000
11 -9.4224 2.00000
12 -9.2956 2.00000
13 -8.9541 2.00000
14 -8.5604 2.00000
15 -8.4377 2.00000
16 -8.1938 2.00000
17 -7.8922 2.00000
18 -7.6403 2.00000
19 -7.1096 2.00000
20 -6.9127 2.00000
21 -6.7555 2.00000
22 -6.5228 2.00000
23 -6.3417 2.00026
24 -6.1519 2.01637
25 -5.9133 1.98014
26 0.0274 0.00000
27 0.1674 0.00000
28 0.5925 0.00000
29 0.6435 0.00000
30 0.9559 0.00000
31 1.1203 0.00000
32 1.1608 0.00000
33 1.3088 0.00000
34 1.5164 0.00000
35 1.5462 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
13.668 -16.747 -0.046 -0.022 0.004 0.058 0.028 -0.006
-16.747 20.548 0.058 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.058 -10.237 0.010 -0.037 12.643 -0.014 0.049
-0.022 0.028 0.010 -10.237 0.059 -0.014 12.644 -0.079
0.004 -0.006 -0.037 0.059 -10.334 0.049 -0.079 12.773
0.058 -0.074 12.643 -0.014 0.049 -15.534 0.019 -0.066
0.028 -0.036 -0.014 12.644 -0.079 0.019 -15.534 0.107
-0.006 0.007 0.049 -0.079 12.773 -0.066 0.107 -15.708
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.076 -0.015 0.065 0.031 -0.006
0.573 0.141 0.149 0.072 -0.014 0.030 0.014 -0.003
0.160 0.149 2.270 -0.019 0.071 0.282 -0.014 0.050
0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082
-0.015 -0.014 0.071 -0.119 2.465 0.050 -0.082 0.414
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078
------------------------ 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 -14.47096 998.42360 -115.46840 -62.69943 -31.57750 -577.09228
Hartree 727.85884 1410.50472 700.04085 -61.38581 -13.96640 -422.36589
E(xc) -204.14744 -203.33042 -204.38675 0.08661 -0.02035 -0.29484
Local -1292.81560 -2958.18631 -1181.22398 133.09284 43.41752 988.31859
n-local 16.79198 15.82623 15.75546 -0.21281 -0.89127 0.04558
augment 7.24874 6.33542 8.33332 -0.60558 0.22527 0.36808
Kinetic 749.64195 718.41782 765.97617 -7.38080 3.36294 10.53415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3594367 -4.4758748 -3.4402663 0.8950261 0.5502016 -0.4866002
in kB -3.7802360 -7.1711452 -5.5119167 1.4339904 0.8815205 -0.7796199
external PRESSURE = -5.4877660 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.184E+03 0.640E+02 0.326E+02 -.203E+03 -.730E+02 -.180E+01 0.187E+02 0.908E+01 -.960E-04 -.646E-03 0.298E-03
-.614E+02 -.439E+02 0.133E+03 0.569E+02 0.397E+02 -.146E+03 0.453E+01 0.413E+01 0.135E+02 0.331E-03 0.478E-03 0.130E-03
0.142E+02 0.475E+02 -.125E+03 -.810E+00 -.484E+02 0.133E+03 -.134E+02 0.977E+00 -.772E+01 -.356E-03 -.288E-03 0.187E-03
0.107E+03 -.150E+03 0.213E+02 -.139E+03 0.148E+03 -.394E+02 0.314E+02 0.106E+01 0.183E+02 -.741E-03 0.697E-03 0.395E-04
0.119E+03 0.131E+03 -.909E+00 -.121E+03 -.133E+03 0.396E+00 0.253E+01 0.206E+01 0.554E+00 -.370E-03 -.391E-03 0.226E-03
-.163E+03 0.600E+02 0.191E+02 0.167E+03 -.620E+02 -.181E+02 -.363E+01 0.201E+01 -.104E+01 0.689E-03 -.106E-02 0.495E-03
0.726E+02 -.275E+02 -.147E+03 -.751E+02 0.280E+02 0.151E+03 0.235E+01 -.702E+00 -.334E+01 -.246E-03 0.681E-03 -.129E-03
-.202E+02 -.142E+03 0.457E+02 0.194E+02 0.145E+03 -.456E+02 0.985E+00 -.393E+01 -.343E-01 -.193E-03 0.147E-02 0.384E-04
0.125E+02 0.426E+02 -.245E+02 -.127E+02 -.451E+02 0.262E+02 0.227E+00 0.263E+01 -.171E+01 -.533E-04 -.838E-04 0.266E-04
0.442E+02 0.120E+02 0.286E+02 -.465E+02 -.118E+02 -.306E+02 0.240E+01 -.235E+00 0.201E+01 -.456E-04 -.593E-04 0.607E-04
-.339E+02 0.275E+02 0.319E+02 0.354E+02 -.292E+02 -.342E+02 -.159E+01 0.175E+01 0.217E+01 0.765E-04 -.129E-03 -.130E-04
-.418E+02 0.235E+01 -.316E+02 0.435E+02 -.184E+01 0.341E+02 -.179E+01 -.366E+00 -.256E+01 0.999E-04 -.600E-04 0.868E-04
0.484E+02 0.321E+01 -.205E+02 -.517E+02 -.373E+01 0.211E+02 0.315E+01 0.503E+00 -.443E+00 -.279E-04 0.311E-04 0.186E-04
-.123E+02 -.101E+02 -.466E+02 0.138E+02 0.106E+02 0.492E+02 -.154E+01 -.376E+00 -.271E+01 -.149E-04 0.502E-04 0.541E-04
0.295E+02 -.237E+02 0.228E+02 -.326E+02 0.244E+02 -.234E+02 0.301E+01 -.818E+00 0.613E+00 0.277E-04 0.123E-03 0.156E-04
-.237E+02 -.263E+02 0.293E+02 0.255E+02 0.276E+02 -.313E+02 -.177E+01 -.136E+01 0.215E+01 -.241E-04 0.118E-03 -.132E-04
-.210E+02 -.288E+02 -.246E+02 0.218E+02 0.298E+02 0.273E+02 -.668E+00 -.961E+00 -.276E+01 -.388E-04 0.117E-03 0.124E-04
-.573E+02 -.778E+02 -.537E+00 0.638E+02 0.836E+02 -.236E-01 -.624E+01 -.575E+01 0.620E+00 -.406E-03 -.230E-03 0.514E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.194E+02 -.266E+02 0.853E-13 -.142E-13 0.526E-13 0.182E+02 0.194E+02 0.266E+02 -.139E-02 0.820E-03 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67883 2.41904 4.71897 0.005474 -0.008904 -0.007913
5.52713 4.75974 3.68049 0.067274 -0.056564 0.003556
3.33280 3.79278 6.58902 0.006033 0.072664 -0.031984
2.70245 6.45025 6.22141 -0.211962 -0.192833 0.111815
3.28578 2.49651 5.58168 -0.095319 0.013894 0.040227
5.99668 3.31251 4.31158 -0.075406 0.067654 -0.018866
2.67509 5.15541 7.24641 -0.078008 -0.190973 -0.066719
5.29138 6.39382 3.72568 0.148352 -0.131642 0.026637
3.17975 1.24937 6.39333 0.022630 0.064241 -0.018231
2.14044 2.61170 4.63179 0.022524 0.021828 0.038239
6.73121 2.51603 3.29701 -0.015651 0.112811 -0.109306
6.84353 3.50585 5.52375 -0.032829 0.143770 -0.010494
1.22968 4.91554 7.45528 -0.102107 -0.019079 0.064890
3.41390 5.36055 8.52583 0.016586 0.169574 -0.096468
3.88464 6.76750 3.43290 -0.118336 -0.135090 -0.051579
6.15559 7.04945 2.69584 0.052111 -0.050077 0.146507
5.60572 6.88436 5.10853 0.082202 0.071464 -0.079168
3.42626 7.08476 6.17106 0.306433 0.047262 0.058858
-----------------------------------------------------------------------------------
total drift: -0.004540 0.007087 0.014021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3648779873 eV
energy without entropy= -90.3811054281 energy(sigma->0) = -90.37028713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.216
2 1.231 2.974 0.004 4.209
3 1.234 2.976 0.004 4.214
4 1.243 2.953 0.010 4.206
5 0.671 0.956 0.307 1.934
6 0.670 0.953 0.304 1.927
7 0.672 0.957 0.300 1.929
8 0.685 0.973 0.202 1.861
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.821
User time (sec): 161.865
System time (sec): 0.956
Elapsed time (sec): 163.300
Maximum memory used (kb): 889756.
Average memory used (kb): N/A
Minor page faults: 159315
Major page faults: 0
Voluntary context switches: 5856