./iterations/neb0_image05_iter131_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:35:29
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 0.471 0.228 0.487- 5 1.63 6 1.66
2 0.537 0.487 0.441- 6 1.64 8 1.67
3 0.319 0.359 0.664- 7 1.62 5 1.65
4 0.313 0.593 0.531- 18 0.98 7 1.68
5 0.330 0.224 0.570- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.593 0.334 0.450- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.280 0.516 0.677- 13 1.48 14 1.49 3 1.62 4 1.68
8 0.515 0.653 0.430- 17 1.47 16 1.50 15 1.55 2 1.67
9 0.331 0.107 0.661- 5 1.48
10 0.215 0.221 0.476- 5 1.48
11 0.651 0.281 0.323- 6 1.49
12 0.698 0.328 0.557- 6 1.50
13 0.134 0.532 0.699- 7 1.48
14 0.363 0.581 0.782- 7 1.49
15 0.422 0.774 0.455- 8 1.55
16 0.521 0.670 0.282- 8 1.50
17 0.623 0.697 0.520- 8 1.47
18 0.292 0.689 0.525- 4 0.98
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)
0.470946360 0.228315120 0.487100460
0.536679030 0.487455170 0.440795570
0.319039320 0.358903800 0.664085360
0.313161880 0.592880230 0.531480110
0.330331340 0.223590580 0.569858600
0.593403580 0.333541150 0.450238850
0.280041630 0.515977630 0.677234300
0.515158870 0.652527540 0.430338520
0.330545190 0.107001890 0.660753740
0.215470110 0.220963920 0.476425930
0.651113680 0.280518650 0.323049560
0.697903630 0.327548220 0.557363400
0.134438500 0.532040230 0.698982620
0.363361840 0.581024150 0.781887050
0.422398600 0.774012540 0.455043060
0.521174540 0.670385670 0.281736940
0.623327160 0.697137300 0.519536340
0.291590800 0.688694130 0.525147580
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)
0.47094636 0.22831512 0.48710046
0.53667903 0.48745517 0.44079557
0.31903932 0.35890380 0.66408536
0.31316188 0.59288023 0.53148011
0.33033134 0.22359058 0.56985860
0.59340358 0.33354115 0.45023885
0.28004163 0.51597763 0.67723430
0.51515887 0.65252754 0.43033852
0.33054519 0.10700189 0.66075374
0.21547011 0.22096392 0.47642593
0.65111368 0.28051865 0.32304956
0.69790363 0.32754822 0.55736340
0.13443850 0.53204023 0.69898262
0.36336184 0.58102415 0.78188705
0.42239860 0.77401254 0.45504306
0.52117454 0.67038567 0.28173694
0.62332716 0.69713730 0.51953634
0.29159080 0.68869413 0.52514758
position of ions in cartesian coordinates (Angst):
4.70946360 2.28315120 4.87100460
5.36679030 4.87455170 4.40795570
3.19039320 3.58903800 6.64085360
3.13161880 5.92880230 5.31480110
3.30331340 2.23590580 5.69858600
5.93403580 3.33541150 4.50238850
2.80041630 5.15977630 6.77234300
5.15158870 6.52527540 4.30338520
3.30545190 1.07001890 6.60753740
2.15470110 2.20963920 4.76425930
6.51113680 2.80518650 3.23049560
6.97903630 3.27548220 5.57363400
1.34438500 5.32040230 6.98982620
3.63361840 5.81024150 7.81887050
4.22398600 7.74012540 4.55043060
5.21174540 6.70385670 2.81736940
6.23327160 6.97137300 5.19536340
2.91590800 6.88694130 5.25147580
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3689160E+03 (-0.1433755E+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 = 1106.50893669
-Hartree energ DENC = -2900.03771491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37691651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01018671
eigenvalues EBANDS = -270.64680927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.91596030 eV
energy without entropy = 368.92614701 energy(sigma->0) = 368.91935587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3649403E+03 (-0.3520459E+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 = 1106.50893669
-Hartree energ DENC = -2900.03771491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37691651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224146
eigenvalues EBANDS = -635.59949740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97570034 eV
energy without entropy = 3.97345888 energy(sigma->0) = 3.97495319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9823512E+02 (-0.9783562E+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 = 1106.50893669
-Hartree energ DENC = -2900.03771491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37691651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01216733
eigenvalues EBANDS = -733.84454158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25941797 eV
energy without entropy = -94.27158530 energy(sigma->0) = -94.26347374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4775023E+01 (-0.4761767E+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 = 1106.50893669
-Hartree energ DENC = -2900.03771491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37691651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160811
eigenvalues EBANDS = -738.61900503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.03444064 eV
energy without entropy = -99.04604875 energy(sigma->0) = -99.03831001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9993016E-01 (-0.9988330E-01)
number of electron 50.0000067 magnetization
augmentation part 2.6672881 magnetization
Broyden mixing:
rms(total) = 0.22037E+01 rms(broyden)= 0.22026E+01
rms(prec ) = 0.27108E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -2900.03771491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37691651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160642
eigenvalues EBANDS = -738.71893350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.13437080 eV
energy without entropy = -99.14597722 energy(sigma->0) = -99.13823961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8470860E+01 (-0.2933460E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1173746 magnetization
Broyden mixing:
rms(total) = 0.11389E+01 rms(broyden)= 0.11385E+01
rms(prec ) = 0.12781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3000.48763273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95623062
PAW double counting = 3073.96079453 -3012.32164571
entropy T*S EENTRO = 0.02470755
eigenvalues EBANDS = -634.94005252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66351038 eV
energy without entropy = -90.68821793 energy(sigma->0) = -90.67174623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729774E+00 (-0.1790297E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0284383 magnetization
Broyden mixing:
rms(total) = 0.47196E+00 rms(broyden)= 0.47189E+00
rms(prec ) = 0.58130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1347 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3026.99893493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05916258
PAW double counting = 4654.50711534 -4592.98552101
entropy T*S EENTRO = 0.02531749
eigenvalues EBANDS = -609.54176036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79053301 eV
energy without entropy = -89.81585050 energy(sigma->0) = -89.79897217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3898286E+00 (-0.5916743E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0501990 magnetization
Broyden mixing:
rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00
rms(prec ) = 0.22749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.1638 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3042.05300645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27698869
PAW double counting = 5330.50952594 -5268.98452026
entropy T*S EENTRO = 0.02575868
eigenvalues EBANDS = -595.31953886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40070437 eV
energy without entropy = -89.42646304 energy(sigma->0) = -89.40929059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8917901E-01 (-0.1392692E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0525628 magnetization
Broyden mixing:
rms(total) = 0.44604E-01 rms(broyden)= 0.44577E-01
rms(prec ) = 0.91801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
2.3244 1.1235 1.1235 1.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3057.74071023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24702015
PAW double counting = 5602.88527255 -5541.41026284
entropy T*S EENTRO = 0.02495569
eigenvalues EBANDS = -580.46188856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31152536 eV
energy without entropy = -89.33648105 energy(sigma->0) = -89.31984393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9874056E-02 (-0.3120165E-02)
number of electron 50.0000057 magnetization
augmentation part 2.0440797 magnetization
Broyden mixing:
rms(total) = 0.29516E-01 rms(broyden)= 0.29505E-01
rms(prec ) = 0.59772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
2.3520 2.3520 1.1145 1.1145 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3065.23975410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55463096
PAW double counting = 5638.38560856 -5576.92079472
entropy T*S EENTRO = 0.02450939
eigenvalues EBANDS = -573.24993928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30165131 eV
energy without entropy = -89.32616070 energy(sigma->0) = -89.30982110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1942767E-02 (-0.6844859E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0471268 magnetization
Broyden mixing:
rms(total) = 0.13987E-01 rms(broyden)= 0.13973E-01
rms(prec ) = 0.35119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.4267 2.4267 0.9731 0.9731 1.0952 1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3068.76818352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59208800
PAW double counting = 5593.28509896 -5531.78571254
entropy T*S EENTRO = 0.02526140
eigenvalues EBANDS = -569.79623426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30359407 eV
energy without entropy = -89.32885548 energy(sigma->0) = -89.31201454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1553675E-02 (-0.1145587E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0458832 magnetization
Broyden mixing:
rms(total) = 0.10088E-01 rms(broyden)= 0.10077E-01
rms(prec ) = 0.25210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.7603 2.4272 1.4181 1.1312 1.1312 0.9201 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3070.72638464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64746659
PAW double counting = 5593.09044313 -5531.58718175
entropy T*S EENTRO = 0.02460647
eigenvalues EBANDS = -567.89818543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30514775 eV
energy without entropy = -89.32975422 energy(sigma->0) = -89.31334991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4391869E-02 (-0.2278811E-03)
number of electron 50.0000057 magnetization
augmentation part 2.0475054 magnetization
Broyden mixing:
rms(total) = 0.80842E-02 rms(broyden)= 0.80812E-02
rms(prec ) = 0.15476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
3.1971 2.4997 1.8497 1.1064 1.1064 0.8691 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3072.57715841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66403769
PAW double counting = 5580.18099988 -5518.66544388
entropy T*S EENTRO = 0.02466518
eigenvalues EBANDS = -566.08072796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30953962 eV
energy without entropy = -89.33420480 energy(sigma->0) = -89.31776135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2932362E-02 (-0.4563329E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0469842 magnetization
Broyden mixing:
rms(total) = 0.47154E-02 rms(broyden)= 0.47149E-02
rms(prec ) = 0.95881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
4.2684 2.5535 2.0648 1.1623 1.1623 1.0264 1.0264 0.8955 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3073.44661488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67282773
PAW double counting = 5579.47320098 -5517.95767663
entropy T*S EENTRO = 0.02467679
eigenvalues EBANDS = -565.22297385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31247198 eV
energy without entropy = -89.33714877 energy(sigma->0) = -89.32069758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3143599E-02 (-0.8230257E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0458305 magnetization
Broyden mixing:
rms(total) = 0.34981E-02 rms(broyden)= 0.34947E-02
rms(prec ) = 0.60568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
5.2397 2.6464 2.2660 1.0366 1.0366 1.0925 1.0925 1.1091 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.11409998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67999277
PAW double counting = 5583.05553583 -5521.54191245
entropy T*S EENTRO = 0.02464484
eigenvalues EBANDS = -564.56386447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31561558 eV
energy without entropy = -89.34026042 energy(sigma->0) = -89.32383053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1354642E-02 (-0.1408858E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0460866 magnetization
Broyden mixing:
rms(total) = 0.18930E-02 rms(broyden)= 0.18927E-02
rms(prec ) = 0.36329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
5.8637 2.6512 2.4860 1.5971 1.1544 1.1544 1.0590 1.0590 0.8684 0.8955
0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.18497147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67648188
PAW double counting = 5583.55303501 -5522.03945816
entropy T*S EENTRO = 0.02466898
eigenvalues EBANDS = -564.49081436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31697022 eV
energy without entropy = -89.34163920 energy(sigma->0) = -89.32519322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1618764E-02 (-0.2762410E-04)
number of electron 50.0000057 magnetization
augmentation part 2.0463990 magnetization
Broyden mixing:
rms(total) = 0.17623E-02 rms(broyden)= 0.17608E-02
rms(prec ) = 0.25353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
6.7889 3.1931 2.3991 2.2191 1.0248 1.0248 1.1392 1.1392 0.9422 0.9422
0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.24956295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67256220
PAW double counting = 5584.33773263 -5522.82432911
entropy T*S EENTRO = 0.02466701
eigenvalues EBANDS = -564.42374665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31858899 eV
energy without entropy = -89.34325599 energy(sigma->0) = -89.32681132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.3987698E-03 (-0.2904981E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0464241 magnetization
Broyden mixing:
rms(total) = 0.11542E-02 rms(broyden)= 0.11541E-02
rms(prec ) = 0.16241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
7.1453 3.5163 2.5718 2.1857 1.1523 1.1523 1.2167 1.1462 1.1462 0.9249
0.8788 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.19414756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66855921
PAW double counting = 5583.59069735 -5522.07697546
entropy T*S EENTRO = 0.02466921
eigenvalues EBANDS = -564.47587840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31898776 eV
energy without entropy = -89.34365696 energy(sigma->0) = -89.32721082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2234153E-03 (-0.7059059E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0463246 magnetization
Broyden mixing:
rms(total) = 0.87781E-03 rms(broyden)= 0.87652E-03
rms(prec ) = 0.11742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
7.1534 3.7545 2.5897 2.1761 1.5653 1.1016 1.1016 1.1297 1.1297 0.9557
0.9557 0.8911 0.8224 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.20217951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66932036
PAW double counting = 5584.09531304 -5522.58144369
entropy T*S EENTRO = 0.02465672
eigenvalues EBANDS = -564.46896597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31921117 eV
energy without entropy = -89.34386789 energy(sigma->0) = -89.32743008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7386063E-04 (-0.7492589E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0462734 magnetization
Broyden mixing:
rms(total) = 0.43652E-03 rms(broyden)= 0.43644E-03
rms(prec ) = 0.60073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.5638 4.2128 2.7705 2.4037 1.9493 1.1230 1.1230 1.1508 1.1508 1.0727
0.9303 0.9303 0.9064 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.21038585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67000147
PAW double counting = 5584.06828129 -5522.55461851
entropy T*S EENTRO = 0.02466199
eigenvalues EBANDS = -564.46131331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31928503 eV
energy without entropy = -89.34394702 energy(sigma->0) = -89.32750570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.6328037E-04 (-0.1620931E-05)
number of electron 50.0000057 magnetization
augmentation part 2.0462373 magnetization
Broyden mixing:
rms(total) = 0.30944E-03 rms(broyden)= 0.30887E-03
rms(prec ) = 0.41122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.7012 4.5430 2.7083 2.4014 2.1175 1.5505 1.0282 1.0282 1.1043 1.1043
0.9075 0.8568 0.8661 0.8661 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.19832230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66971561
PAW double counting = 5583.80989850 -5522.29620346
entropy T*S EENTRO = 0.02466869
eigenvalues EBANDS = -564.47319323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31934831 eV
energy without entropy = -89.34401700 energy(sigma->0) = -89.32757121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1345340E-04 (-0.2772177E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0462699 magnetization
Broyden mixing:
rms(total) = 0.26588E-03 rms(broyden)= 0.26581E-03
rms(prec ) = 0.35094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
7.8663 4.8632 2.8182 2.6237 2.1150 1.7580 1.0567 1.0567 1.1099 1.1099
1.0756 1.0756 0.8800 0.8800 0.9290 0.9290 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.19312295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66945419
PAW double counting = 5583.80300987 -5522.28926468
entropy T*S EENTRO = 0.02466829
eigenvalues EBANDS = -564.47819436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31936177 eV
energy without entropy = -89.34403005 energy(sigma->0) = -89.32758453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5904134E-05 (-0.1766642E-06)
number of electron 50.0000057 magnetization
augmentation part 2.0462699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.50893669
-Hartree energ DENC = -3074.19375796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66940872
PAW double counting = 5583.74160111 -5522.22782605
entropy T*S EENTRO = 0.02466394
eigenvalues EBANDS = -564.47754532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31936767 eV
energy without entropy = -89.34403161 energy(sigma->0) = -89.32758898
--------------------------------------------------------------------------------------------------------
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 -79.5166 2 -79.1724 3 -79.9172 4 -80.4445 5 -93.1490
6 -92.8964 7 -93.4350 8 -92.7948 9 -39.7690 10 -39.7444
11 -39.3344 12 -39.2296 13 -39.9761 14 -39.9827 15 -39.1960
16 -39.2712 17 -39.3266 18 -44.3491
E-fermi : -5.3819 XC(G=0): -2.6006 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8708 2.00000
2 -24.1064 2.00000
3 -23.5785 2.00000
4 -23.0294 2.00000
5 -14.2202 2.00000
6 -13.3771 2.00000
7 -12.8980 2.00000
8 -11.6621 2.00000
9 -10.5973 2.00000
10 -10.1403 2.00000
11 -9.5995 2.00000
12 -9.2428 2.00000
13 -9.1447 2.00000
14 -8.6357 2.00000
15 -8.5357 2.00000
16 -8.3119 2.00000
17 -8.0620 2.00000
18 -7.5880 2.00000
19 -7.2226 2.00000
20 -7.0896 2.00000
21 -6.7525 2.00000
22 -6.3127 2.00000
23 -6.1358 2.00000
24 -5.5836 2.05192
25 -5.5277 1.93907
26 -0.1383 -0.00000
27 -0.0679 -0.00000
28 0.2639 0.00000
29 0.6308 0.00000
30 0.9441 0.00000
31 1.2063 0.00000
32 1.2698 0.00000
33 1.4664 0.00000
34 1.5347 0.00000
35 1.6767 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8714 2.00000
2 -24.1068 2.00000
3 -23.5791 2.00000
4 -23.0299 2.00000
5 -14.2205 2.00000
6 -13.3775 2.00000
7 -12.8983 2.00000
8 -11.6630 2.00000
9 -10.5963 2.00000
10 -10.1413 2.00000
11 -9.5997 2.00000
12 -9.2441 2.00000
13 -9.1460 2.00000
14 -8.6349 2.00000
15 -8.5361 2.00000
16 -8.3127 2.00000
17 -8.0625 2.00000
18 -7.5884 2.00000
19 -7.2235 2.00000
20 -7.0911 2.00000
21 -6.7527 2.00000
22 -6.3145 2.00000
23 -6.1374 2.00000
24 -5.5842 2.05257
25 -5.5287 1.94224
26 -0.1619 -0.00000
27 0.0833 0.00000
28 0.3609 0.00000
29 0.6513 0.00000
30 0.7666 0.00000
31 1.0208 0.00000
32 1.2030 0.00000
33 1.3433 0.00000
34 1.5361 0.00000
35 1.7437 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8714 2.00000
2 -24.1070 2.00000
3 -23.5790 2.00000
4 -23.0298 2.00000
5 -14.2194 2.00000
6 -13.3774 2.00000
7 -12.9016 2.00000
8 -11.6624 2.00000
9 -10.5908 2.00000
10 -10.1382 2.00000
11 -9.6044 2.00000
12 -9.2561 2.00000
13 -9.1439 2.00000
14 -8.6343 2.00000
15 -8.5366 2.00000
16 -8.3093 2.00000
17 -8.0641 2.00000
18 -7.5878 2.00000
19 -7.2184 2.00000
20 -7.0824 2.00000
21 -6.7498 2.00000
22 -6.3130 2.00000
23 -6.1430 2.00000
24 -5.5905 2.05807
25 -5.5296 1.94516
26 -0.0785 -0.00000
27 -0.0289 0.00000
28 0.2710 0.00000
29 0.6630 0.00000
30 0.8826 0.00000
31 1.0009 0.00000
32 1.2218 0.00000
33 1.3606 0.00000
34 1.6240 0.00000
35 1.7449 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8714 2.00000
2 -24.1069 2.00000
3 -23.5790 2.00000
4 -23.0299 2.00000
5 -14.2205 2.00000
6 -13.3775 2.00000
7 -12.8982 2.00000
8 -11.6628 2.00000
9 -10.5972 2.00000
10 -10.1408 2.00000
11 -9.6001 2.00000
12 -9.2433 2.00000
13 -9.1457 2.00000
14 -8.6362 2.00000
15 -8.5362 2.00000
16 -8.3117 2.00000
17 -8.0630 2.00000
18 -7.5891 2.00000
19 -7.2240 2.00000
20 -7.0885 2.00000
21 -6.7533 2.00000
22 -6.3138 2.00000
23 -6.1360 2.00000
24 -5.5845 2.05283
25 -5.5290 1.94327
26 -0.1512 -0.00000
27 0.0029 0.00000
28 0.3236 0.00000
29 0.6143 0.00000
30 0.7536 0.00000
31 1.2343 0.00000
32 1.3330 0.00000
33 1.4361 0.00000
34 1.4744 0.00000
35 1.6982 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8714 2.00000
2 -24.1069 2.00000
3 -23.5790 2.00000
4 -23.0298 2.00000
5 -14.2193 2.00000
6 -13.3775 2.00000
7 -12.9016 2.00000
8 -11.6625 2.00000
9 -10.5895 2.00000
10 -10.1386 2.00000
11 -9.6040 2.00000
12 -9.2571 2.00000
13 -9.1446 2.00000
14 -8.6329 2.00000
15 -8.5365 2.00000
16 -8.3096 2.00000
17 -8.0639 2.00000
18 -7.5874 2.00000
19 -7.2181 2.00000
20 -7.0834 2.00000
21 -6.7496 2.00000
22 -6.3138 2.00000
23 -6.1442 2.00000
24 -5.5897 2.05738
25 -5.5307 1.94862
26 -0.0969 -0.00000
27 0.1192 0.00000
28 0.3504 0.00000
29 0.5978 0.00000
30 0.8718 0.00000
31 1.0131 0.00000
32 1.1525 0.00000
33 1.2799 0.00000
34 1.4284 0.00000
35 1.6653 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8713 2.00000
2 -24.1069 2.00000
3 -23.5790 2.00000
4 -23.0299 2.00000
5 -14.2194 2.00000
6 -13.3773 2.00000
7 -12.9016 2.00000
8 -11.6625 2.00000
9 -10.5904 2.00000
10 -10.1382 2.00000
11 -9.6045 2.00000
12 -9.2562 2.00000
13 -9.1443 2.00000
14 -8.6341 2.00000
15 -8.5367 2.00000
16 -8.3088 2.00000
17 -8.0644 2.00000
18 -7.5878 2.00000
19 -7.2188 2.00000
20 -7.0810 2.00000
21 -6.7500 2.00000
22 -6.3133 2.00000
23 -6.1427 2.00000
24 -5.5906 2.05810
25 -5.5304 1.94749
26 -0.1131 -0.00000
27 0.0069 0.00000
28 0.3446 0.00000
29 0.6947 0.00000
30 0.8781 0.00000
31 1.0037 0.00000
32 1.3155 0.00000
33 1.3685 0.00000
34 1.4829 0.00000
35 1.5966 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8714 2.00000
2 -24.1068 2.00000
3 -23.5791 2.00000
4 -23.0298 2.00000
5 -14.2205 2.00000
6 -13.3775 2.00000
7 -12.8983 2.00000
8 -11.6629 2.00000
9 -10.5959 2.00000
10 -10.1413 2.00000
11 -9.5998 2.00000
12 -9.2443 2.00000
13 -9.1464 2.00000
14 -8.6347 2.00000
15 -8.5360 2.00000
16 -8.3120 2.00000
17 -8.0629 2.00000
18 -7.5887 2.00000
19 -7.2238 2.00000
20 -7.0897 2.00000
21 -6.7531 2.00000
22 -6.3148 2.00000
23 -6.1369 2.00000
24 -5.5842 2.05256
25 -5.5293 1.94406
26 -0.1890 -0.00000
27 0.1192 0.00000
28 0.4636 0.00000
29 0.6214 0.00000
30 0.8568 0.00000
31 0.9895 0.00000
32 1.2348 0.00000
33 1.3672 0.00000
34 1.4436 0.00000
35 1.5701 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8709 2.00000
2 -24.1065 2.00000
3 -23.5786 2.00000
4 -23.0294 2.00000
5 -14.2191 2.00000
6 -13.3772 2.00000
7 -12.9014 2.00000
8 -11.6621 2.00000
9 -10.5889 2.00000
10 -10.1382 2.00000
11 -9.6039 2.00000
12 -9.2570 2.00000
13 -9.1447 2.00000
14 -8.6323 2.00000
15 -8.5362 2.00000
16 -8.3085 2.00000
17 -8.0638 2.00000
18 -7.5870 2.00000
19 -7.2179 2.00000
20 -7.0815 2.00000
21 -6.7492 2.00000
22 -6.3138 2.00000
23 -6.1432 2.00000
24 -5.5892 2.05699
25 -5.5311 1.94967
26 -0.1369 -0.00000
27 0.1401 0.00000
28 0.3887 0.00000
29 0.6481 0.00000
30 0.9561 0.00000
31 1.0989 0.00000
32 1.1911 0.00000
33 1.3390 0.00000
34 1.4577 0.00000
35 1.5502 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
13.651 -16.724 -0.045 -0.024 0.013 0.057 0.030 -0.017
-16.724 20.519 0.058 0.030 -0.017 -0.073 -0.038 0.021
-0.045 0.058 -10.225 0.014 -0.045 12.626 -0.019 0.060
-0.024 0.030 0.014 -10.211 0.056 -0.019 12.608 -0.075
0.013 -0.017 -0.045 0.056 -10.306 0.060 -0.075 12.734
0.057 -0.073 12.626 -0.019 0.060 -15.509 0.025 -0.081
0.030 -0.038 -0.019 12.608 -0.075 0.025 -15.484 0.100
-0.017 0.021 0.060 -0.075 12.734 -0.081 0.100 -15.654
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.158 0.083 -0.048 0.064 0.033 -0.019
0.571 0.140 0.148 0.077 -0.043 0.030 0.015 -0.008
0.158 0.148 2.282 -0.026 0.084 0.294 -0.019 0.062
0.083 0.077 -0.026 2.285 -0.111 -0.019 0.280 -0.076
-0.048 -0.043 0.084 -0.111 2.449 0.061 -0.076 0.405
0.064 0.030 0.294 -0.019 0.061 0.043 -0.006 0.018
0.033 0.015 -0.019 0.280 -0.076 -0.006 0.040 -0.021
-0.019 -0.008 0.062 -0.076 0.405 0.018 -0.021 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 146.16371 1345.82405 -385.48093 -89.44851 -106.38913 -629.80176
Hartree 898.15233 1695.54940 480.49651 -51.59112 -75.24083 -444.69864
E(xc) -204.30514 -203.24423 -204.62222 -0.02736 -0.15382 -0.56502
Local -1633.96142 -3579.37860 -691.81559 134.95356 177.21846 1058.97760
n-local 14.12245 16.25170 14.72156 -2.26637 1.09316 2.77331
augment 8.16029 5.56480 8.34579 0.73418 0.06098 0.31655
Kinetic 762.48545 707.18049 768.89340 8.81572 2.91626 11.98172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6492738 -4.7193391 -1.9284355 1.1700939 -0.4949241 -1.0162461
in kB -2.6424291 -7.5612181 -3.0896957 1.8746979 -0.7929562 -1.6282065
external PRESSURE = -4.4311143 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
-----------------------------------------------------------------------------------------------
-.550E+02 0.197E+03 0.748E+02 0.604E+02 -.215E+03 -.846E+02 -.537E+01 0.186E+02 0.975E+01 0.207E-03 -.663E-03 -.427E-03
-.107E+03 -.439E+02 0.905E+02 0.101E+03 0.443E+02 -.909E+02 0.538E+01 -.923E+00 0.343E+00 0.129E-03 0.837E-04 -.167E-03
0.684E+02 0.706E+02 -.183E+03 -.622E+02 -.777E+02 0.198E+03 -.628E+01 0.719E+01 -.152E+02 -.427E-03 0.183E-03 -.447E-03
0.117E+03 -.102E+03 0.623E+02 -.107E+03 0.805E+02 -.846E+02 -.103E+02 0.222E+02 0.222E+02 0.233E-03 -.199E-03 -.246E-04
0.114E+03 0.151E+03 -.108E+02 -.116E+03 -.153E+03 0.101E+02 0.183E+01 0.264E+01 0.808E+00 0.160E-03 -.694E-03 -.638E-03
-.171E+03 0.613E+02 0.517E+02 0.175E+03 -.626E+02 -.518E+02 -.412E+01 0.161E+01 0.164E+00 -.390E-04 -.834E-04 -.180E-03
0.928E+02 -.794E+02 -.151E+03 -.948E+02 0.810E+02 0.154E+03 0.187E+01 -.152E+01 -.263E+01 -.166E-03 0.683E-03 -.194E-05
-.492E+02 -.148E+03 0.575E+02 0.562E+02 0.155E+03 -.607E+02 -.697E+01 -.633E+01 0.286E+01 0.635E-04 -.843E-04 -.161E-04
0.926E+01 0.420E+02 -.295E+02 -.924E+01 -.447E+02 0.316E+02 -.223E-01 0.255E+01 -.200E+01 0.116E-04 -.665E-04 -.615E-04
0.445E+02 0.180E+02 0.281E+02 -.471E+02 -.181E+02 -.303E+02 0.249E+01 0.541E-01 0.204E+01 0.205E-04 -.438E-04 -.494E-04
-.305E+02 0.197E+02 0.418E+02 0.316E+02 -.206E+02 -.445E+02 -.122E+01 0.117E+01 0.265E+01 0.131E-04 -.696E-04 -.162E-04
-.460E+02 0.907E+01 -.264E+02 0.481E+02 -.917E+01 0.286E+02 -.217E+01 0.121E+00 -.220E+01 0.709E-05 -.380E-04 -.427E-04
0.496E+02 -.111E+02 -.206E+02 -.529E+02 0.114E+02 0.212E+02 0.317E+01 -.330E+00 -.442E+00 -.297E-04 0.711E-05 0.341E-04
-.137E+02 -.250E+02 -.474E+02 0.155E+02 0.263E+02 0.497E+02 -.181E+01 -.140E+01 -.224E+01 -.643E-05 0.620E-04 0.285E-04
0.613E+01 -.443E+02 0.814E+01 -.744E+01 0.462E+02 -.789E+01 0.128E+01 -.220E+01 -.287E+00 0.624E-04 0.385E-04 -.248E-04
-.750E+01 -.198E+02 0.471E+02 0.782E+01 0.202E+02 -.501E+02 -.669E-01 -.355E+00 0.300E+01 0.338E-04 0.391E-04 0.657E-05
-.386E+02 -.286E+02 -.190E+02 0.414E+02 0.298E+02 0.210E+02 -.231E+01 -.948E+00 -.197E+01 -.533E-04 0.198E-04 -.596E-04
0.389E+02 -.991E+02 0.805E+01 -.406E+02 0.107E+03 -.876E+01 0.161E+01 -.773E+01 0.771E+00 0.539E-04 -.340E-04 0.564E-05
-----------------------------------------------------------------------------------------------
0.230E+02 -.343E+02 -.176E+02 0.355E-13 0.853E-13 0.728E-13 -.230E+02 0.343E+02 0.176E+02 0.273E-03 -.860E-03 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70946 2.28315 4.87100 0.066640 0.064227 -0.061098
5.36679 4.87455 4.40796 -0.089881 -0.581910 -0.067465
3.19039 3.58904 6.64085 -0.044781 0.041782 0.069993
3.13162 5.92880 5.31480 -0.200676 0.172634 -0.039750
3.30331 2.23591 5.69859 0.120840 0.208530 0.085470
5.93404 3.33541 4.50239 0.049897 0.275626 0.085267
2.80042 5.15978 6.77234 -0.062579 0.042883 0.038575
5.15159 6.52528 4.30339 0.079753 0.016897 -0.350162
3.30545 1.07002 6.60754 -0.001616 -0.120945 0.060624
2.15470 2.20964 4.76426 -0.092764 -0.038063 -0.111773
6.51114 2.80519 3.23050 -0.111503 0.264246 -0.019873
6.97904 3.27548 5.57363 -0.145665 0.013125 -0.028471
1.34439 5.32040 6.98983 -0.130076 0.004774 0.174615
3.63362 5.81024 7.81887 -0.044505 -0.110578 0.092698
4.22399 7.74013 4.55043 -0.023422 -0.239762 -0.041377
5.21175 6.70386 2.81737 0.257171 0.063415 0.010892
6.23327 6.97137 5.19536 0.451210 0.247509 0.042295
2.91591 6.88694 5.25148 -0.078040 -0.324388 0.059542
-----------------------------------------------------------------------------------
total drift: -0.007873 0.048927 -0.003731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3193676693 eV
energy without entropy= -89.3440316114 energy(sigma->0) = -89.32758898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.214
2 1.230 2.978 0.004 4.212
3 1.234 2.981 0.005 4.220
4 1.251 2.942 0.010 4.203
5 0.674 0.962 0.308 1.943
6 0.666 0.941 0.302 1.909
7 0.677 0.963 0.297 1.937
8 0.670 0.920 0.218 1.808
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.154 0.001 0.000 0.155
18 0.147 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.67 1.15 25.97
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.978
User time (sec): 160.107
System time (sec): 0.872
Elapsed time (sec): 161.186
Maximum memory used (kb): 886036.
Average memory used (kb): N/A
Minor page faults: 160668
Major page faults: 0
Voluntary context switches: 3205