./iterations/neb0_image05_iter42_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:25:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.227 0.484- 5 1.62 6 1.64
2 0.530 0.476 0.407- 6 1.64 8 1.68
3 0.334 0.370 0.659- 7 1.60 5 1.64
4 0.349 0.610 0.565- 18 1.11 7 1.68 8 2.07
5 0.333 0.232 0.571- 9 1.46 10 1.47 1 1.62 3 1.64
6 0.591 0.328 0.440- 12 1.48 11 1.49 2 1.64 1 1.64
7 0.285 0.519 0.691- 14 1.50 13 1.51 3 1.60 4 1.68
8 0.501 0.640 0.428- 17 1.49 16 1.51 2 1.68 15 1.69 4 2.07
9 0.331 0.118 0.663- 5 1.46
10 0.216 0.233 0.482- 5 1.47
11 0.658 0.257 0.328- 6 1.49
12 0.690 0.334 0.550- 6 1.48
13 0.134 0.530 0.696- 7 1.51
14 0.342 0.567 0.821- 7 1.50
15 0.385 0.763 0.425- 8 1.69
16 0.536 0.684 0.287- 8 1.51
17 0.595 0.687 0.534- 8 1.49
18 0.330 0.698 0.500- 4 1.11
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)
0.469418660 0.226734270 0.483560460
0.529726670 0.476156100 0.407069610
0.334415390 0.370378110 0.659226140
0.349301910 0.609793820 0.565090810
0.332934620 0.231867390 0.570865460
0.591132560 0.327833910 0.440250680
0.284749720 0.519309050 0.691101210
0.501488740 0.640409200 0.427606030
0.330835960 0.118048060 0.663009980
0.215510000 0.232745390 0.482405880
0.658100040 0.256886700 0.328218440
0.690077440 0.334207850 0.550303290
0.134488170 0.529709310 0.695647920
0.341951860 0.566541930 0.821192620
0.385369610 0.762883260 0.424792610
0.535854070 0.684323910 0.287053900
0.594638310 0.686757180 0.534055190
0.330092400 0.697932510 0.499607730
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)
0.46941866 0.22673427 0.48356046
0.52972667 0.47615610 0.40706961
0.33441539 0.37037811 0.65922614
0.34930191 0.60979382 0.56509081
0.33293462 0.23186739 0.57086546
0.59113256 0.32783391 0.44025068
0.28474972 0.51930905 0.69110121
0.50148874 0.64040920 0.42760603
0.33083596 0.11804806 0.66300998
0.21551000 0.23274539 0.48240588
0.65810004 0.25688670 0.32821844
0.69007744 0.33420785 0.55030329
0.13448817 0.52970931 0.69564792
0.34195186 0.56654193 0.82119262
0.38536961 0.76288326 0.42479261
0.53585407 0.68432391 0.28705390
0.59463831 0.68675718 0.53405519
0.33009240 0.69793251 0.49960773
position of ions in cartesian coordinates (Angst):
4.69418660 2.26734270 4.83560460
5.29726670 4.76156100 4.07069610
3.34415390 3.70378110 6.59226140
3.49301910 6.09793820 5.65090810
3.32934620 2.31867390 5.70865460
5.91132560 3.27833910 4.40250680
2.84749720 5.19309050 6.91101210
5.01488740 6.40409200 4.27606030
3.30835960 1.18048060 6.63009980
2.15510000 2.32745390 4.82405880
6.58100040 2.56886700 3.28218440
6.90077440 3.34207850 5.50303290
1.34488170 5.29709310 6.95647920
3.41951860 5.66541930 8.21192620
3.85369610 7.62883260 4.24792610
5.35854070 6.84323910 2.87053900
5.94638310 6.86757180 5.34055190
3.30092400 6.97932510 4.99607730
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (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 : 632
total energy-change (2. order) : 0.3730348E+03 (-0.1431253E+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 = 1135.49634299
-Hartree energ DENC = -2927.77972098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65883451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00015147
eigenvalues EBANDS = -268.06560245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.03482352 eV
energy without entropy = 373.03467205 energy(sigma->0) = 373.03477303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3686197E+03 (-0.3570104E+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 = 1135.49634299
-Hartree energ DENC = -2927.77972098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65883451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00407239
eigenvalues EBANDS = -636.68921331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41513359 eV
energy without entropy = 4.41106119 energy(sigma->0) = 4.41377612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9783840E+02 (-0.9746183E+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 = 1135.49634299
-Hartree energ DENC = -2927.77972098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65883451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01199864
eigenvalues EBANDS = -734.53554177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.42326862 eV
energy without entropy = -93.43526726 energy(sigma->0) = -93.42726817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4935773E+01 (-0.4920888E+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 = 1135.49634299
-Hartree energ DENC = -2927.77972098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65883451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162782
eigenvalues EBANDS = -739.47094416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.35904183 eV
energy without entropy = -98.37066965 energy(sigma->0) = -98.36291777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1052341E+00 (-0.1051967E+00)
number of electron 50.0000006 magnetization
augmentation part 2.6751203 magnetization
Broyden mixing:
rms(total) = 0.22092E+01 rms(broyden)= 0.22084E+01
rms(prec ) = 0.27080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -2927.77972098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65883451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162366
eigenvalues EBANDS = -739.57617411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.46427595 eV
energy without entropy = -98.47589961 energy(sigma->0) = -98.46815050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8335885E+01 (-0.2943857E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1160462 magnetization
Broyden mixing:
rms(total) = 0.11428E+01 rms(broyden)= 0.11424E+01
rms(prec ) = 0.12762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
1.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3028.63164377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19317834
PAW double counting = 3093.73847169 -3032.09101528
entropy T*S EENTRO = 0.01236377
eigenvalues EBANDS = -635.48124015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12839121 eV
energy without entropy = -90.14075499 energy(sigma->0) = -90.13251247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8378841E+00 (-0.1673860E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0315519 magnetization
Broyden mixing:
rms(total) = 0.47011E+00 rms(broyden)= 0.47004E+00
rms(prec ) = 0.57622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1086 1.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3054.03224582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20275158
PAW double counting = 4684.25598371 -4622.71652541
entropy T*S EENTRO = 0.01270580
eigenvalues EBANDS = -611.14467111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29050707 eV
energy without entropy = -89.30321286 energy(sigma->0) = -89.29474233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783564E+00 (-0.5789713E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0521783 magnetization
Broyden mixing:
rms(total) = 0.16447E+00 rms(broyden)= 0.16445E+00
rms(prec ) = 0.22679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
2.1576 1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3069.79740138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44120125
PAW double counting = 5396.17024418 -5334.63182757
entropy T*S EENTRO = 0.01261544
eigenvalues EBANDS = -596.23847682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91215072 eV
energy without entropy = -88.92476616 energy(sigma->0) = -88.91635587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8930532E-01 (-0.1340051E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0529320 magnetization
Broyden mixing:
rms(total) = 0.45011E-01 rms(broyden)= 0.44987E-01
rms(prec ) = 0.90069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
2.3160 1.0875 1.0875 1.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3085.79814460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40908258
PAW double counting = 5682.96254875 -5621.47826678
entropy T*S EENTRO = 0.01244464
eigenvalues EBANDS = -581.06200416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82284540 eV
energy without entropy = -88.83529004 energy(sigma->0) = -88.82699361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9724461E-02 (-0.2562622E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0458258 magnetization
Broyden mixing:
rms(total) = 0.29088E-01 rms(broyden)= 0.29081E-01
rms(prec ) = 0.59848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.3489 2.3489 0.9465 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3092.79525712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69194764
PAW double counting = 5711.41152239 -5649.93569850
entropy T*S EENTRO = 0.01246940
eigenvalues EBANDS = -574.32959894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.81312094 eV
energy without entropy = -88.82559034 energy(sigma->0) = -88.81727740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2478469E-02 (-0.1267963E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0503378 magnetization
Broyden mixing:
rms(total) = 0.15887E-01 rms(broyden)= 0.15876E-01
rms(prec ) = 0.34502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
2.3882 2.3882 0.9735 0.9735 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3096.92921376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74625708
PAW double counting = 5654.19145954 -5592.67939038
entropy T*S EENTRO = 0.01264504
eigenvalues EBANDS = -570.28885111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.81559940 eV
energy without entropy = -88.82824444 energy(sigma->0) = -88.81981442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1596826E-02 (-0.2786642E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0469735 magnetization
Broyden mixing:
rms(total) = 0.10896E-01 rms(broyden)= 0.10893E-01
rms(prec ) = 0.25276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
2.8211 2.4344 0.8987 1.0898 1.0898 1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3098.98017009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81557802
PAW double counting = 5663.19858557 -5601.69047678
entropy T*S EENTRO = 0.01255461
eigenvalues EBANDS = -568.30476174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.81719623 eV
energy without entropy = -88.82975085 energy(sigma->0) = -88.82138110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4608466E-02 (-0.4668248E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0487794 magnetization
Broyden mixing:
rms(total) = 0.10809E-01 rms(broyden)= 0.10801E-01
rms(prec ) = 0.17533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
3.1729 2.4509 1.7781 1.1001 1.1001 0.9143 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3100.88580730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82856944
PAW double counting = 5648.82140305 -5587.29841016
entropy T*S EENTRO = 0.01243219
eigenvalues EBANDS = -566.43148611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82180470 eV
energy without entropy = -88.83423689 energy(sigma->0) = -88.82594876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2015600E-02 (-0.6687315E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0479086 magnetization
Broyden mixing:
rms(total) = 0.66800E-02 rms(broyden)= 0.66793E-02
rms(prec ) = 0.11278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
3.9471 2.6463 2.0809 1.1110 1.1110 1.0987 1.0987 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3101.70172810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84118567
PAW double counting = 5649.78806092 -5588.26597096
entropy T*S EENTRO = 0.01249238
eigenvalues EBANDS = -565.62935439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82382030 eV
energy without entropy = -88.83631267 energy(sigma->0) = -88.82798442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2932349E-02 (-0.1908119E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0470206 magnetization
Broyden mixing:
rms(total) = 0.53755E-02 rms(broyden)= 0.53675E-02
rms(prec ) = 0.81087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
5.3953 2.7336 2.1742 1.4229 1.0939 1.0939 0.9621 0.9016 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.32860381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84581376
PAW double counting = 5649.51371283 -5587.99222599
entropy T*S EENTRO = 0.01257036
eigenvalues EBANDS = -565.00951397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82675265 eV
energy without entropy = -88.83932300 energy(sigma->0) = -88.83094276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1885808E-02 (-0.4733155E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0472679 magnetization
Broyden mixing:
rms(total) = 0.24116E-02 rms(broyden)= 0.24104E-02
rms(prec ) = 0.38442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
5.5518 2.6492 2.3565 1.0167 1.0167 1.0480 1.0480 1.2541 1.1688 1.0066
0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.43508790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84012039
PAW double counting = 5649.64753122 -5588.12495598
entropy T*S EENTRO = 0.01250838
eigenvalues EBANDS = -564.90024874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82863845 eV
energy without entropy = -88.84114683 energy(sigma->0) = -88.83280791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8217946E-03 (-0.1884366E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0470691 magnetization
Broyden mixing:
rms(total) = 0.17124E-02 rms(broyden)= 0.17107E-02
rms(prec ) = 0.27992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
6.5558 2.9232 2.5510 1.9775 0.9995 0.9995 1.1624 1.1624 1.0447 1.0447
0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.55572927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84357323
PAW double counting = 5652.20655262 -5590.68472853
entropy T*S EENTRO = 0.01250664
eigenvalues EBANDS = -564.78312912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82946025 eV
energy without entropy = -88.84196689 energy(sigma->0) = -88.83362913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.9029195E-03 (-0.1332610E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0474938 magnetization
Broyden mixing:
rms(total) = 0.98635E-03 rms(broyden)= 0.98564E-03
rms(prec ) = 0.14692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
6.8567 3.2808 2.6259 2.0823 1.0069 1.0069 1.2562 1.0785 1.0785 0.8923
0.8923 1.0016 1.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.47516622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83604446
PAW double counting = 5650.98725887 -5589.46487909
entropy T*S EENTRO = 0.01251647
eigenvalues EBANDS = -564.85763184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83036317 eV
energy without entropy = -88.84287964 energy(sigma->0) = -88.83453533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1865232E-03 (-0.1963011E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0474570 magnetization
Broyden mixing:
rms(total) = 0.67553E-03 rms(broyden)= 0.67532E-03
rms(prec ) = 0.97085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
7.2345 3.7699 2.6026 2.3168 1.6219 0.9868 0.9868 1.1872 1.1872 1.0635
1.0635 0.9536 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.48621953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83648634
PAW double counting = 5651.34219342 -5589.82004196
entropy T*S EENTRO = 0.01251756
eigenvalues EBANDS = -564.84697970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83054969 eV
energy without entropy = -88.84306725 energy(sigma->0) = -88.83472221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1537185E-03 (-0.2654740E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0473562 magnetization
Broyden mixing:
rms(total) = 0.45394E-03 rms(broyden)= 0.45346E-03
rms(prec ) = 0.61036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
7.4602 4.1081 2.5613 2.3782 1.7840 0.9901 0.9901 1.1112 1.1112 1.0904
1.0904 1.0306 1.0306 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.46562613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83582574
PAW double counting = 5651.46817299 -5589.94602813
entropy T*S EENTRO = 0.01250973
eigenvalues EBANDS = -564.86705179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83070341 eV
energy without entropy = -88.84321314 energy(sigma->0) = -88.83487332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3350438E-04 (-0.6272054E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0473696 magnetization
Broyden mixing:
rms(total) = 0.37931E-03 rms(broyden)= 0.37917E-03
rms(prec ) = 0.49042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
7.6890 4.3647 2.5584 2.5584 1.7709 1.2190 1.2190 0.9936 0.9936 1.1003
1.1003 1.1569 1.1569 0.9432 0.9432 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.45444983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83541464
PAW double counting = 5651.23194072 -5589.70971560
entropy T*S EENTRO = 0.01250794
eigenvalues EBANDS = -564.87792897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83073691 eV
energy without entropy = -88.84324485 energy(sigma->0) = -88.83490623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2669696E-04 (-0.4504846E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0473992 magnetization
Broyden mixing:
rms(total) = 0.22508E-03 rms(broyden)= 0.22495E-03
rms(prec ) = 0.29487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.8522 4.8567 2.8092 2.4957 1.8398 1.8398 1.0006 1.0006 1.1385 1.1385
1.1510 1.1510 1.0281 1.0281 0.9645 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.45237751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83530305
PAW double counting = 5650.88580794 -5589.36353317
entropy T*S EENTRO = 0.01251109
eigenvalues EBANDS = -564.87996919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83076361 eV
energy without entropy = -88.84327471 energy(sigma->0) = -88.83493398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9626851E-05 (-0.2416715E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0473992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.49634299
-Hartree energ DENC = -3102.45803284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83564523
PAW double counting = 5650.96879812 -5589.44658481
entropy T*S EENTRO = 0.01251332
eigenvalues EBANDS = -564.87460643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.83077324 eV
energy without entropy = -88.84328655 energy(sigma->0) = -88.83494434
--------------------------------------------------------------------------------------------------------
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 -79.5740 2 -79.4387 3 -79.8627 4 -79.9777 5 -93.0653
6 -92.9468 7 -93.3111 8 -93.3174 9 -39.7722 10 -39.7627
11 -39.4918 12 -39.4380 13 -39.8363 14 -39.7535 15 -39.6414
16 -39.1211 17 -39.5744 18 -42.7035
E-fermi : -5.3615 XC(G=0): -2.5879 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4323 2.00000
2 -23.9019 2.00000
3 -23.6861 2.00000
4 -23.1693 2.00000
5 -14.6538 2.00000
6 -13.4314 2.00000
7 -13.2106 2.00000
8 -11.5256 2.00000
9 -10.5209 2.00000
10 -10.0380 2.00000
11 -9.5331 2.00000
12 -9.3782 2.00000
13 -9.0697 2.00000
14 -8.8633 2.00000
15 -8.3954 2.00000
16 -8.2405 2.00000
17 -8.0014 2.00000
18 -7.3441 2.00000
19 -7.2984 2.00000
20 -6.9502 2.00000
21 -6.8934 2.00000
22 -6.2734 2.00000
23 -6.2357 2.00000
24 -5.8523 2.00284
25 -5.5257 1.99051
26 -0.3724 -0.00000
27 0.0531 0.00000
28 0.3819 0.00000
29 0.6704 0.00000
30 0.8120 0.00000
31 1.0198 0.00000
32 1.3590 0.00000
33 1.5777 0.00000
34 1.6198 0.00000
35 1.6573 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4328 2.00000
2 -23.9024 2.00000
3 -23.6865 2.00000
4 -23.1698 2.00000
5 -14.6540 2.00000
6 -13.4317 2.00000
7 -13.2109 2.00000
8 -11.5263 2.00000
9 -10.5196 2.00000
10 -10.0395 2.00000
11 -9.5334 2.00000
12 -9.3793 2.00000
13 -9.0704 2.00000
14 -8.8623 2.00000
15 -8.3955 2.00000
16 -8.2411 2.00000
17 -8.0029 2.00000
18 -7.3449 2.00000
19 -7.2993 2.00000
20 -6.9523 2.00000
21 -6.8946 2.00000
22 -6.2712 2.00000
23 -6.2371 2.00000
24 -5.8556 2.00264
25 -5.5270 1.99350
26 -0.3432 -0.00000
27 0.2183 0.00000
28 0.4043 0.00000
29 0.6086 0.00000
30 0.6947 0.00000
31 0.9989 0.00000
32 1.1144 0.00000
33 1.4793 0.00000
34 1.5695 0.00000
35 1.7453 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4327 2.00000
2 -23.9024 2.00000
3 -23.6866 2.00000
4 -23.1699 2.00000
5 -14.6531 2.00000
6 -13.4340 2.00000
7 -13.2109 2.00000
8 -11.5243 2.00000
9 -10.5159 2.00000
10 -10.0386 2.00000
11 -9.5374 2.00000
12 -9.3886 2.00000
13 -9.0697 2.00000
14 -8.8617 2.00000
15 -8.3953 2.00000
16 -8.2406 2.00000
17 -8.0017 2.00000
18 -7.3420 2.00000
19 -7.2952 2.00000
20 -6.9489 2.00000
21 -6.8887 2.00000
22 -6.2741 2.00000
23 -6.2328 2.00000
24 -5.8633 2.00222
25 -5.5318 2.00427
26 -0.3367 -0.00000
27 0.0741 0.00000
28 0.3526 0.00000
29 0.6819 0.00000
30 0.9437 0.00000
31 1.0335 0.00000
32 1.2886 0.00000
33 1.3294 0.00000
34 1.5138 0.00000
35 1.6342 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4328 2.00000
2 -23.9024 2.00000
3 -23.6865 2.00000
4 -23.1699 2.00000
5 -14.6540 2.00000
6 -13.4317 2.00000
7 -13.2108 2.00000
8 -11.5262 2.00000
9 -10.5207 2.00000
10 -10.0385 2.00000
11 -9.5335 2.00000
12 -9.3786 2.00000
13 -9.0716 2.00000
14 -8.8634 2.00000
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18 -7.3451 2.00000
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20 -6.9509 2.00000
21 -6.8928 2.00000
22 -6.2747 2.00000
23 -6.2374 2.00000
24 -5.8525 2.00282
25 -5.5257 1.99045
26 -0.3647 -0.00000
27 0.1508 0.00000
28 0.3775 0.00000
29 0.5867 0.00000
30 0.8391 0.00000
31 1.0344 0.00000
32 1.2252 0.00000
33 1.4233 0.00000
34 1.5904 0.00000
35 1.7359 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4327 2.00000
2 -23.9024 2.00000
3 -23.6865 2.00000
4 -23.1698 2.00000
5 -14.6530 2.00000
6 -13.4341 2.00000
7 -13.2109 2.00000
8 -11.5243 2.00000
9 -10.5144 2.00000
10 -10.0395 2.00000
11 -9.5371 2.00000
12 -9.3893 2.00000
13 -9.0700 2.00000
14 -8.8603 2.00000
15 -8.3951 2.00000
16 -8.2407 2.00000
17 -8.0025 2.00000
18 -7.3418 2.00000
19 -7.2950 2.00000
20 -6.9502 2.00000
21 -6.8892 2.00000
22 -6.2711 2.00000
23 -6.2335 2.00000
24 -5.8661 2.00209
25 -5.5321 2.00485
26 -0.3118 -0.00000
27 0.1995 0.00000
28 0.4436 0.00000
29 0.6237 0.00000
30 0.8117 0.00000
31 1.0243 0.00000
32 1.1691 0.00000
33 1.3688 0.00000
34 1.4289 0.00000
35 1.5115 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4327 2.00000
2 -23.9025 2.00000
3 -23.6865 2.00000
4 -23.1698 2.00000
5 -14.6531 2.00000
6 -13.4339 2.00000
7 -13.2108 2.00000
8 -11.5242 2.00000
9 -10.5154 2.00000
10 -10.0385 2.00000
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13 -9.0711 2.00000
14 -8.8615 2.00000
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16 -8.2414 2.00000
17 -8.0016 2.00000
18 -7.3421 2.00000
19 -7.2951 2.00000
20 -6.9489 2.00000
21 -6.8874 2.00000
22 -6.2747 2.00000
23 -6.2339 2.00000
24 -5.8629 2.00224
25 -5.5310 2.00249
26 -0.3474 -0.00000
27 0.1103 0.00000
28 0.4854 0.00000
29 0.6820 0.00000
30 0.9239 0.00000
31 1.0079 0.00000
32 1.1539 0.00000
33 1.3672 0.00000
34 1.4034 0.00000
35 1.6478 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4328 2.00000
2 -23.9023 2.00000
3 -23.6865 2.00000
4 -23.1698 2.00000
5 -14.6540 2.00000
6 -13.4318 2.00000
7 -13.2108 2.00000
8 -11.5264 2.00000
9 -10.5191 2.00000
10 -10.0395 2.00000
11 -9.5333 2.00000
12 -9.3793 2.00000
13 -9.0719 2.00000
14 -8.8618 2.00000
15 -8.3947 2.00000
16 -8.2417 2.00000
17 -8.0031 2.00000
18 -7.3448 2.00000
19 -7.2994 2.00000
20 -6.9522 2.00000
21 -6.8930 2.00000
22 -6.2718 2.00000
23 -6.2381 2.00000
24 -5.8553 2.00266
25 -5.5262 1.99167
26 -0.3551 -0.00000
27 0.3046 0.00000
28 0.4146 0.00000
29 0.6237 0.00000
30 0.7666 0.00000
31 0.9605 0.00000
32 1.2180 0.00000
33 1.3710 0.00000
34 1.5260 0.00000
35 1.6206 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4323 2.00000
2 -23.9020 2.00000
3 -23.6861 2.00000
4 -23.1694 2.00000
5 -14.6529 2.00000
6 -13.4338 2.00000
7 -13.2106 2.00000
8 -11.5240 2.00000
9 -10.5137 2.00000
10 -10.0392 2.00000
11 -9.5368 2.00000
12 -9.3889 2.00000
13 -9.0713 2.00000
14 -8.8597 2.00000
15 -8.3939 2.00000
16 -8.2410 2.00000
17 -8.0020 2.00000
18 -7.3413 2.00000
19 -7.2946 2.00000
20 -6.9495 2.00000
21 -6.8873 2.00000
22 -6.2713 2.00000
23 -6.2338 2.00000
24 -5.8650 2.00214
25 -5.5310 2.00262
26 -0.3343 -0.00000
27 0.2252 0.00000
28 0.5463 0.00000
29 0.6271 0.00000
30 0.8917 0.00000
31 1.0825 0.00000
32 1.2182 0.00000
33 1.2766 0.00000
34 1.3774 0.00000
35 1.6047 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
13.658 -16.734 -0.049 -0.023 0.011 0.062 0.029 -0.014
-16.734 20.531 0.063 0.030 -0.014 -0.079 -0.037 0.018
-0.049 0.063 -10.231 0.014 -0.041 12.634 -0.018 0.054
-0.023 0.030 0.014 -10.227 0.061 -0.018 12.628 -0.081
0.011 -0.014 -0.041 0.061 -10.314 0.054 -0.081 12.745
0.062 -0.079 12.634 -0.018 0.054 -15.520 0.025 -0.073
0.029 -0.037 -0.018 12.628 -0.081 0.025 -15.512 0.109
-0.014 0.018 0.054 -0.081 12.745 -0.073 0.109 -15.670
total augmentation occupancy for first ion, spin component: 1
3.029 0.582 0.176 0.082 -0.040 0.071 0.033 -0.016
0.582 0.145 0.160 0.074 -0.035 0.033 0.015 -0.007
0.176 0.160 2.296 -0.026 0.075 0.295 -0.019 0.055
0.082 0.074 -0.026 2.304 -0.127 -0.019 0.292 -0.083
-0.040 -0.035 0.075 -0.127 2.464 0.055 -0.083 0.407
0.071 0.033 0.295 -0.019 0.055 0.043 -0.006 0.016
0.033 0.015 -0.019 0.292 -0.083 -0.006 0.043 -0.023
-0.016 -0.007 0.055 -0.083 0.407 0.016 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -13.87641 1322.62060 -173.24999 -90.27037 -83.38310 -719.13187
Hartree 740.42085 1718.14643 643.89646 -53.44314 -48.90573 -492.75813
E(xc) -204.35192 -203.47760 -204.45775 -0.04599 -0.36967 -0.69917
Local -1308.90862 -3591.16504 -1063.01701 139.24611 125.83367 1195.07233
n-local 14.03163 15.19726 15.90107 -2.01422 1.50272 1.34375
augment 7.85065 6.50230 7.85518 0.53612 0.16463 0.47180
Kinetic 754.91499 722.14087 762.82690 7.51173 5.05600 15.14861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3857786 -2.5021177 -2.7120801 1.5202324 -0.1014810 -0.5526938
in kB -3.8224404 -4.0088363 -4.3452332 2.4356819 -0.1625906 -0.8855134
external PRESSURE = -4.0588366 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.206E+03 0.707E+02 0.513E+02 -.226E+03 -.802E+02 -.448E+01 0.200E+02 0.930E+01 -.602E-04 -.329E-03 -.182E-03
-.839E+02 -.376E+02 0.151E+03 0.781E+02 0.380E+02 -.162E+03 0.554E+01 -.312E+00 0.108E+02 0.262E-03 -.337E-04 0.427E-04
0.538E+02 0.687E+02 -.170E+03 -.424E+02 -.738E+02 0.179E+03 -.114E+02 0.425E+01 -.947E+01 -.335E-03 -.129E-03 -.301E-03
0.738E+02 -.138E+03 -.295E+02 -.647E+02 0.136E+03 0.262E+02 -.949E+01 0.207E+01 0.293E+01 0.201E-03 0.289E-03 0.798E-05
0.124E+03 0.147E+03 -.190E+02 -.126E+03 -.149E+03 0.185E+02 0.170E+01 0.261E+01 0.726E+00 0.181E-03 -.550E-03 -.470E-03
-.176E+03 0.595E+02 0.491E+02 0.180E+03 -.616E+02 -.480E+02 -.365E+01 0.217E+01 -.113E+01 0.115E-03 -.835E-03 0.104E-03
0.116E+03 -.769E+02 -.152E+03 -.118E+03 0.764E+02 0.154E+03 0.117E+01 0.153E+01 -.256E+01 -.105E-03 0.648E-03 -.844E-04
-.482E+02 -.145E+03 0.656E+02 0.590E+02 0.150E+03 -.688E+02 -.103E+02 -.479E+01 0.305E+01 -.137E-03 0.752E-03 0.933E-04
0.107E+02 0.420E+02 -.308E+02 -.108E+02 -.449E+02 0.331E+02 0.304E-01 0.258E+01 -.209E+01 -.357E-04 -.716E-04 -.401E-04
0.470E+02 0.166E+02 0.263E+02 -.499E+02 -.166E+02 -.285E+02 0.260E+01 -.137E-01 0.197E+01 -.228E-04 -.548E-04 -.521E-05
-.333E+02 0.240E+02 0.375E+02 0.347E+02 -.253E+02 -.402E+02 -.146E+01 0.161E+01 0.234E+01 0.533E-04 -.622E-04 -.157E-04
-.473E+02 0.615E+01 -.275E+02 0.495E+02 -.586E+01 0.300E+02 -.214E+01 -.866E-01 -.234E+01 0.525E-04 -.317E-04 -.262E-04
0.503E+02 -.936E+01 -.150E+02 -.531E+02 0.960E+01 0.150E+02 0.306E+01 -.196E+00 -.131E+00 -.424E-04 0.231E-04 0.270E-04
-.552E+01 -.190E+02 -.495E+02 0.671E+01 0.199E+02 0.520E+02 -.120E+01 -.995E+00 -.273E+01 -.966E-05 0.740E-04 0.376E-04
0.116E+02 -.442E+02 0.243E+02 -.120E+02 0.460E+02 -.254E+02 0.566E+00 -.206E+01 0.829E+00 0.435E-04 0.483E-04 0.608E-05
-.139E+02 -.251E+02 0.433E+02 0.147E+02 0.258E+02 -.458E+02 -.645E+00 -.871E+00 0.276E+01 0.315E-04 0.997E-04 -.198E-04
-.398E+02 -.295E+02 -.225E+02 0.417E+02 0.306E+02 0.245E+02 -.196E+01 -.940E+00 -.228E+01 -.288E-04 0.711E-04 -.171E-04
0.374E+02 -.694E+02 0.335E+02 -.388E+02 0.717E+02 -.343E+02 0.131E+01 -.275E+01 0.170E+01 0.509E-04 -.969E-04 0.127E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.238E+02 -.137E+02 -.213E-13 0.000E+00 0.135E-12 -.308E+02 0.238E+02 0.137E+02 0.215E-03 -.189E-03 -.716E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69419 2.26734 4.83560 0.119462 -0.258869 -0.208187
5.29727 4.76156 4.07070 -0.167220 0.109470 -0.044816
3.34415 3.70378 6.59226 0.036985 -0.915912 0.315738
3.49302 6.09794 5.65091 -0.383011 0.228245 -0.355444
3.32935 2.31867 5.70865 -0.081572 0.219663 0.182307
5.91133 3.27834 4.40251 0.066081 0.033756 0.035263
2.84750 5.19309 6.91101 -0.180336 0.961064 -0.019460
5.01489 6.40409 4.27606 0.412345 0.065310 -0.128180
3.30836 1.18048 6.63010 -0.020090 -0.314010 0.241295
2.15510 2.32745 4.82406 -0.283072 -0.016252 -0.223832
6.58100 2.56887 3.28218 -0.096835 0.320434 -0.304777
6.90077 3.34208 5.50303 0.052016 0.212720 0.224485
1.34488 5.29709 6.95648 0.279022 0.041785 -0.160554
3.41952 5.66542 8.21193 -0.011947 -0.090560 -0.188098
3.85370 7.62883 4.24793 0.224250 -0.288220 -0.296182
5.35854 6.84324 2.87054 0.097990 -0.120990 0.214808
5.94638 6.86757 5.34055 0.000698 0.222951 -0.202842
3.30092 6.97933 4.99608 -0.064767 -0.410587 0.918476
-----------------------------------------------------------------------------------
total drift: -0.010410 -0.008920 -0.004162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8307732383 eV
energy without entropy= -88.8432865536 energy(sigma->0) = -88.83494434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.982 0.006 4.226
2 1.232 2.968 0.004 4.204
3 1.234 2.998 0.005 4.237
4 1.248 2.929 0.006 4.182
5 0.677 0.980 0.320 1.976
6 0.670 0.961 0.311 1.942
7 0.674 0.957 0.303 1.934
8 0.661 0.871 0.226 1.758
9 0.155 0.001 0.000 0.156
10 0.155 0.001 0.000 0.155
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.150
14 0.151 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.118 0.005 0.000 0.123
--------------------------------------------------
tot 9.12 15.66 1.18 25.95
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.433
User time (sec): 162.561
System time (sec): 0.872
Elapsed time (sec): 163.960
Maximum memory used (kb): 889388.
Average memory used (kb): N/A
Minor page faults: 175896
Major page faults: 0
Voluntary context switches: 4416