iterations/neb0_image01_iter175_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 04:39:04
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.672- 7 1.64 5 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.326 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.320- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.504- 8 1.50
18 0.356 0.678 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464945380 0.254126420 0.476868780
0.556704760 0.476570200 0.353005230
0.325272120 0.377215370 0.671938610
0.267878250 0.641235010 0.628808980
0.327107920 0.250991660 0.566267270
0.597956860 0.335954440 0.427059380
0.256254220 0.513394920 0.732649800
0.537724780 0.639741890 0.362825340
0.326448010 0.124329700 0.644212470
0.210446170 0.259736910 0.473917260
0.667081840 0.250561370 0.327123140
0.684232660 0.366884970 0.544887690
0.109881110 0.493778990 0.750968090
0.327222060 0.540591310 0.860977340
0.399567910 0.676623050 0.319936330
0.638289170 0.707289970 0.276184510
0.557541340 0.685544670 0.504480200
0.355531390 0.677947010 0.608947480
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)
0.46494538 0.25412642 0.47686878
0.55670476 0.47657020 0.35300523
0.32527212 0.37721537 0.67193861
0.26787825 0.64123501 0.62880898
0.32710792 0.25099166 0.56626727
0.59795686 0.33595444 0.42705938
0.25625422 0.51339492 0.73264980
0.53772478 0.63974189 0.36282534
0.32644801 0.12432970 0.64421247
0.21044617 0.25973691 0.47391726
0.66708184 0.25056137 0.32712314
0.68423266 0.36688497 0.54488769
0.10988111 0.49377899 0.75096809
0.32722206 0.54059131 0.86097734
0.39956791 0.67662305 0.31993633
0.63828917 0.70728997 0.27618451
0.55754134 0.68554467 0.50448020
0.35553139 0.67794701 0.60894748
position of ions in cartesian coordinates (Angst):
4.64945380 2.54126420 4.76868780
5.56704760 4.76570200 3.53005230
3.25272120 3.77215370 6.71938610
2.67878250 6.41235010 6.28808980
3.27107920 2.50991660 5.66267270
5.97956860 3.35954440 4.27059380
2.56254220 5.13394920 7.32649800
5.37724780 6.39741890 3.62825340
3.26448010 1.24329700 6.44212470
2.10446170 2.59736910 4.73917260
6.67081840 2.50561370 3.27123140
6.84232660 3.66884970 5.44887690
1.09881110 4.93778990 7.50968090
3.27222060 5.40591310 8.60977340
3.99567910 6.76623050 3.19936330
6.38289170 7.07289970 2.76184510
5.57541340 6.85544670 5.04480200
3.55531390 6.77947010 6.08947480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654623E+03 (-0.1429689E+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 = 838.63473839
-Hartree energ DENC = -2633.49350019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83290149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00085846
eigenvalues EBANDS = -272.23753079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.46228534 eV
energy without entropy = 365.46142689 energy(sigma->0) = 365.46199919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623136E+03 (-0.3493811E+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 = 838.63473839
-Hartree energ DENC = -2633.49350019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83290149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308486
eigenvalues EBANDS = -634.55334156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14870098 eV
energy without entropy = 3.14561612 energy(sigma->0) = 3.14767269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9873178E+02 (-0.9838328E+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 = 838.63473839
-Hartree energ DENC = -2633.49350019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83290149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02347361
eigenvalues EBANDS = -733.30550934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58307805 eV
energy without entropy = -95.60655166 energy(sigma->0) = -95.59090259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4625968E+01 (-0.4614953E+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 = 838.63473839
-Hartree energ DENC = -2633.49350019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83290149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03132780
eigenvalues EBANDS = -737.93933136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20904589 eV
energy without entropy = -100.24037369 energy(sigma->0) = -100.21948849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9303593E-01 (-0.9298755E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6726849 magnetization
Broyden mixing:
rms(total) = 0.22193E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2633.49350019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83290149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03090553
eigenvalues EBANDS = -738.03194502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30208182 eV
energy without entropy = -100.33298734 energy(sigma->0) = -100.31238366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625154E+01 (-0.3102477E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1089633 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2736.37573209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60072846
PAW double counting = 3101.92849840 -3040.33964985
entropy T*S EENTRO = 0.02735310
eigenvalues EBANDS = -631.78801499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67692739 eV
energy without entropy = -91.70428049 energy(sigma->0) = -91.68604509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7975412E+00 (-0.1829514E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0223500 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00
rms(prec ) = 0.58847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1412 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2762.38111305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68324787
PAW double counting = 4717.51645790 -4656.03601799
entropy T*S EENTRO = 0.02698004
eigenvalues EBANDS = -606.95883059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87938623 eV
energy without entropy = -90.90636627 energy(sigma->0) = -90.88837957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3731807E+00 (-0.5467366E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0449443 magnetization
Broyden mixing:
rms(total) = 0.16743E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.22642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.1969 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2777.22415358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92070642
PAW double counting = 5433.23045934 -5371.75058569
entropy T*S EENTRO = 0.02392360
eigenvalues EBANDS = -592.97644517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50620551 eV
energy without entropy = -90.53012911 energy(sigma->0) = -90.51418004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8216582E-01 (-0.1297231E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0484218 magnetization
Broyden mixing:
rms(total) = 0.42499E-01 rms(broyden)= 0.42477E-01
rms(prec ) = 0.83329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.3829 1.1114 1.1114 1.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2792.86282818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93528000
PAW double counting = 5734.53835895 -5673.11288342
entropy T*S EENTRO = 0.02245958
eigenvalues EBANDS = -578.21431622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42403969 eV
energy without entropy = -90.44649927 energy(sigma->0) = -90.43152622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4513007E-02 (-0.4723481E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0376414 magnetization
Broyden mixing:
rms(total) = 0.32682E-01 rms(broyden)= 0.32667E-01
rms(prec ) = 0.54764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.2069 2.2069 0.9318 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2801.17136102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29573231
PAW double counting = 5771.33234776 -5709.92237553
entropy T*S EENTRO = 0.02163536
eigenvalues EBANDS = -570.24539515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41952668 eV
energy without entropy = -90.44116204 energy(sigma->0) = -90.42673847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4283979E-02 (-0.9019965E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0421979 magnetization
Broyden mixing:
rms(total) = 0.11505E-01 rms(broyden)= 0.11500E-01
rms(prec ) = 0.31130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6464 1.9880 1.0114 1.2004 1.1902 1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2801.71452853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22014813
PAW double counting = 5713.18023602 -5651.73420790
entropy T*S EENTRO = 0.02162468
eigenvalues EBANDS = -569.66697264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42381066 eV
energy without entropy = -90.44543535 energy(sigma->0) = -90.43101889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2944251E-02 (-0.6076995E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0443235 magnetization
Broyden mixing:
rms(total) = 0.12733E-01 rms(broyden)= 0.12727E-01
rms(prec ) = 0.23086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6148 2.6148 0.9531 1.1417 1.1417 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2804.54587514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31835395
PAW double counting = 5721.07013005 -5659.61766488
entropy T*S EENTRO = 0.02130803
eigenvalues EBANDS = -566.94289650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42675491 eV
energy without entropy = -90.44806294 energy(sigma->0) = -90.43385759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2679199E-02 (-0.1442046E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0426392 magnetization
Broyden mixing:
rms(total) = 0.79270E-02 rms(broyden)= 0.79255E-02
rms(prec ) = 0.14839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
3.2430 2.5722 1.9723 0.9368 1.0986 1.0986 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2805.56487878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31599408
PAW double counting = 5704.96756835 -5643.51161317
entropy T*S EENTRO = 0.02113173
eigenvalues EBANDS = -565.92752591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42943411 eV
energy without entropy = -90.45056584 energy(sigma->0) = -90.43647802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3448782E-02 (-0.1759913E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0411686 magnetization
Broyden mixing:
rms(total) = 0.76579E-02 rms(broyden)= 0.76543E-02
rms(prec ) = 0.10800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.2361 2.4148 2.4148 1.1693 1.1693 1.0269 0.8912 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.09507429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35609145
PAW double counting = 5715.25007242 -5653.79373552
entropy T*S EENTRO = 0.02089529
eigenvalues EBANDS = -564.44102182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43288289 eV
energy without entropy = -90.45377818 energy(sigma->0) = -90.43984799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1324626E-02 (-0.2985326E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0406492 magnetization
Broyden mixing:
rms(total) = 0.52703E-02 rms(broyden)= 0.52696E-02
rms(prec ) = 0.75444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
4.6214 2.4944 2.4944 1.0697 1.0697 1.1403 1.1403 1.0348 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.49904947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36515161
PAW double counting = 5715.10603296 -5653.65115882
entropy T*S EENTRO = 0.02082253
eigenvalues EBANDS = -564.04589591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43420752 eV
energy without entropy = -90.45503005 energy(sigma->0) = -90.44114837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1367694E-02 (-0.1038048E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0426598 magnetization
Broyden mixing:
rms(total) = 0.39313E-02 rms(broyden)= 0.39257E-02
rms(prec ) = 0.55013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
5.4126 2.6710 2.6710 1.5524 1.0540 1.0540 1.0762 1.0762 1.0520 1.0520
0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.41415671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35141679
PAW double counting = 5710.24372226 -5648.78546086
entropy T*S EENTRO = 0.02091373
eigenvalues EBANDS = -564.12190001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43557521 eV
energy without entropy = -90.45648894 energy(sigma->0) = -90.44254646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7770325E-03 (-0.1697088E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0424938 magnetization
Broyden mixing:
rms(total) = 0.32337E-02 rms(broyden)= 0.32334E-02
rms(prec ) = 0.40526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
6.0298 2.7931 2.2507 2.0684 0.9866 0.9866 1.1094 1.1094 0.9577 0.8606
1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.50283154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35110902
PAW double counting = 5710.85290712 -5649.39603200
entropy T*S EENTRO = 0.02092676
eigenvalues EBANDS = -564.03232119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43635225 eV
energy without entropy = -90.45727901 energy(sigma->0) = -90.44332783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1710124E-03 (-0.3157088E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0425133 magnetization
Broyden mixing:
rms(total) = 0.25021E-02 rms(broyden)= 0.25020E-02
rms(prec ) = 0.32144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
6.6450 3.2293 2.4758 2.0564 1.0879 1.0879 1.1255 1.1255 1.1577 1.1577
1.1417 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.44416079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34649484
PAW double counting = 5710.13348573 -5648.67588576
entropy T*S EENTRO = 0.02089392
eigenvalues EBANDS = -564.08724077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43652326 eV
energy without entropy = -90.45741718 energy(sigma->0) = -90.44348790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3271264E-03 (-0.8582794E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0420106 magnetization
Broyden mixing:
rms(total) = 0.10950E-02 rms(broyden)= 0.10939E-02
rms(prec ) = 0.14249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
6.8979 3.7372 2.5665 2.1982 1.0416 1.0416 1.1039 1.1039 1.3523 1.1564
1.1564 0.9485 0.8283 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.49374101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34879140
PAW double counting = 5713.92406376 -5652.46686887
entropy T*S EENTRO = 0.02081745
eigenvalues EBANDS = -564.03980269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43685039 eV
energy without entropy = -90.45766784 energy(sigma->0) = -90.44378954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6816949E-04 (-0.2647065E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0419659 magnetization
Broyden mixing:
rms(total) = 0.57758E-03 rms(broyden)= 0.57668E-03
rms(prec ) = 0.74163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
7.2224 3.9228 2.5669 2.2199 1.6412 1.0244 1.0244 1.1065 1.1065 1.1436
1.1436 0.9411 0.8655 0.8134 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.48642029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34824263
PAW double counting = 5713.84285156 -5652.38564555
entropy T*S EENTRO = 0.02082665
eigenvalues EBANDS = -564.04666314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43691856 eV
energy without entropy = -90.45774520 energy(sigma->0) = -90.44386077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3546544E-04 (-0.9127567E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0418906 magnetization
Broyden mixing:
rms(total) = 0.69107E-03 rms(broyden)= 0.69090E-03
rms(prec ) = 0.85827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8697
7.4907 4.1569 2.6940 2.3360 1.8165 1.0810 1.0810 1.0936 1.0936 1.1402
1.1402 1.0946 0.9828 0.9828 0.8986 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.49551433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34904418
PAW double counting = 5713.83451210 -5652.37761167
entropy T*S EENTRO = 0.02083762
eigenvalues EBANDS = -564.03811150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43695402 eV
energy without entropy = -90.45779164 energy(sigma->0) = -90.44389989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3958218E-04 (-0.5989949E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0418545 magnetization
Broyden mixing:
rms(total) = 0.51166E-03 rms(broyden)= 0.51161E-03
rms(prec ) = 0.64641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.6286 4.5775 2.8130 2.5212 2.1876 1.4722 1.1426 1.1426 1.0240 1.0240
1.0768 1.0768 1.0256 1.0256 0.8646 0.8646 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.49020979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34907562
PAW double counting = 5713.13602565 -5651.67918026
entropy T*S EENTRO = 0.02084790
eigenvalues EBANDS = -564.04344230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43699360 eV
energy without entropy = -90.45784151 energy(sigma->0) = -90.44394290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9006921E-05 (-0.3841326E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0418545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.63473839
-Hartree energ DENC = -2807.47996879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34853024
PAW double counting = 5712.58017300 -5651.12315291
entropy T*S EENTRO = 0.02084868
eigenvalues EBANDS = -564.05332240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43700261 eV
energy without entropy = -90.45785129 energy(sigma->0) = -90.44395217
--------------------------------------------------------------------------------------------------------
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 -79.7138 2 -79.7521 3 -79.6664 4 -79.5658 5 -93.1675
6 -93.1412 7 -92.9289 8 -92.9160 9 -39.7004 10 -39.7119
11 -39.6658 12 -39.6534 13 -39.5654 14 -39.5050 15 -39.8021
16 -39.8517 17 -39.9603 18 -43.8656
E-fermi : -5.8354 XC(G=0): -2.6587 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1987 2.00000
2 -24.0088 2.00000
3 -23.6801 2.00000
4 -23.3524 2.00000
5 -14.1290 2.00000
6 -13.4109 2.00000
7 -12.6500 2.00000
8 -11.6112 2.00000
9 -10.6175 2.00000
10 -9.7355 2.00000
11 -9.4738 2.00000
12 -9.2356 2.00000
13 -9.0481 2.00000
14 -8.5985 2.00000
15 -8.4639 2.00000
16 -8.2167 2.00000
17 -7.9507 2.00000
18 -7.7741 2.00000
19 -7.1285 2.00000
20 -6.9041 2.00000
21 -6.7532 2.00000
22 -6.5709 2.00000
23 -6.3224 2.00308
24 -6.1896 2.03117
25 -5.9893 1.96370
26 -0.0238 0.00000
27 0.0465 0.00000
28 0.5182 0.00000
29 0.6563 0.00000
30 0.7084 0.00000
31 1.0748 0.00000
32 1.3590 0.00000
33 1.4833 0.00000
34 1.6288 0.00000
35 1.6474 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -24.0094 2.00000
3 -23.6806 2.00000
4 -23.3528 2.00000
5 -14.1293 2.00000
6 -13.4112 2.00000
7 -12.6505 2.00000
8 -11.6115 2.00000
9 -10.6171 2.00000
10 -9.7353 2.00000
11 -9.4763 2.00000
12 -9.2360 2.00000
13 -9.0479 2.00000
14 -8.5989 2.00000
15 -8.4640 2.00000
16 -8.2164 2.00000
17 -7.9517 2.00000
18 -7.7748 2.00000
19 -7.1308 2.00000
20 -6.9061 2.00000
21 -6.7539 2.00000
22 -6.5719 2.00000
23 -6.3238 2.00299
24 -6.1844 2.03326
25 -5.9951 1.97924
26 0.0016 0.00000
27 0.1551 0.00000
28 0.5789 0.00000
29 0.6599 0.00000
30 0.7525 0.00000
31 0.9103 0.00000
32 1.2250 0.00000
33 1.4207 0.00000
34 1.6149 0.00000
35 1.6897 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -24.0094 2.00000
3 -23.6806 2.00000
4 -23.3528 2.00000
5 -14.1289 2.00000
6 -13.4110 2.00000
7 -12.6514 2.00000
8 -11.6118 2.00000
9 -10.6154 2.00000
10 -9.7365 2.00000
11 -9.4745 2.00000
12 -9.2361 2.00000
13 -9.0479 2.00000
14 -8.5973 2.00000
15 -8.4676 2.00000
16 -8.2187 2.00000
17 -7.9547 2.00000
18 -7.7743 2.00000
19 -7.1275 2.00000
20 -6.9064 2.00000
21 -6.7582 2.00000
22 -6.5701 2.00000
23 -6.3187 2.00334
24 -6.1889 2.03142
25 -5.9853 1.95186
26 -0.0055 0.00000
27 0.0786 0.00000
28 0.4832 0.00000
29 0.6517 0.00000
30 0.9477 0.00000
31 0.9615 0.00000
32 1.0698 0.00000
33 1.4038 0.00000
34 1.5545 0.00000
35 1.6983 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -24.0094 2.00000
3 -23.6806 2.00000
4 -23.3528 2.00000
5 -14.1294 2.00000
6 -13.4109 2.00000
7 -12.6505 2.00000
8 -11.6119 2.00000
9 -10.6173 2.00000
10 -9.7361 2.00000
11 -9.4750 2.00000
12 -9.2377 2.00000
13 -9.0462 2.00000
14 -8.5971 2.00000
15 -8.4646 2.00000
16 -8.2184 2.00000
17 -7.9520 2.00000
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19 -7.1298 2.00000
20 -6.9029 2.00000
21 -6.7543 2.00000
22 -6.5710 2.00000
23 -6.3237 2.00299
24 -6.1921 2.03015
25 -5.9900 1.96546
26 -0.0031 0.00000
27 0.1730 0.00000
28 0.4520 0.00000
29 0.6665 0.00000
30 0.7781 0.00000
31 0.9989 0.00000
32 1.1560 0.00000
33 1.4070 0.00000
34 1.5748 0.00000
35 1.6563 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -24.0093 2.00000
3 -23.6806 2.00000
4 -23.3528 2.00000
5 -14.1289 2.00000
6 -13.4110 2.00000
7 -12.6515 2.00000
8 -11.6116 2.00000
9 -10.6148 2.00000
10 -9.7358 2.00000
11 -9.4766 2.00000
12 -9.2361 2.00000
13 -9.0472 2.00000
14 -8.5972 2.00000
15 -8.4673 2.00000
16 -8.2179 2.00000
17 -7.9551 2.00000
18 -7.7742 2.00000
19 -7.1294 2.00000
20 -6.9072 2.00000
21 -6.7577 2.00000
22 -6.5703 2.00000
23 -6.3194 2.00329
24 -6.1832 2.03377
25 -5.9901 1.96578
26 0.0212 0.00000
27 0.1453 0.00000
28 0.5739 0.00000
29 0.7055 0.00000
30 0.8415 0.00000
31 1.0179 0.00000
32 1.1939 0.00000
33 1.2500 0.00000
34 1.4552 0.00000
35 1.5294 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -24.0092 2.00000
3 -23.6805 2.00000
4 -23.3528 2.00000
5 -14.1291 2.00000
6 -13.4107 2.00000
7 -12.6517 2.00000
8 -11.6119 2.00000
9 -10.6150 2.00000
10 -9.7365 2.00000
11 -9.4752 2.00000
12 -9.2380 2.00000
13 -9.0456 2.00000
14 -8.5954 2.00000
15 -8.4678 2.00000
16 -8.2199 2.00000
17 -7.9553 2.00000
18 -7.7742 2.00000
19 -7.1282 2.00000
20 -6.9040 2.00000
21 -6.7583 2.00000
22 -6.5693 2.00000
23 -6.3196 2.00327
24 -6.1907 2.03073
25 -5.9849 1.95065
26 0.0291 0.00000
27 0.1496 0.00000
28 0.5114 0.00000
29 0.6719 0.00000
30 0.8236 0.00000
31 1.0006 0.00000
32 1.1024 0.00000
33 1.2779 0.00000
34 1.4448 0.00000
35 1.7415 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -24.0094 2.00000
3 -23.6805 2.00000
4 -23.3529 2.00000
5 -14.1294 2.00000
6 -13.4109 2.00000
7 -12.6507 2.00000
8 -11.6116 2.00000
9 -10.6167 2.00000
10 -9.7353 2.00000
11 -9.4768 2.00000
12 -9.2378 2.00000
13 -9.0456 2.00000
14 -8.5969 2.00000
15 -8.4643 2.00000
16 -8.2176 2.00000
17 -7.9524 2.00000
18 -7.7749 2.00000
19 -7.1316 2.00000
20 -6.9038 2.00000
21 -6.7539 2.00000
22 -6.5713 2.00000
23 -6.3246 2.00294
24 -6.1861 2.03256
25 -5.9947 1.97820
26 0.0128 0.00000
27 0.2559 0.00000
28 0.6014 0.00000
29 0.6551 0.00000
30 0.8038 0.00000
31 0.9794 0.00000
32 1.1826 0.00000
33 1.2566 0.00000
34 1.3826 0.00000
35 1.5608 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1988 2.00000
2 -24.0089 2.00000
3 -23.6801 2.00000
4 -23.3524 2.00000
5 -14.1289 2.00000
6 -13.4105 2.00000
7 -12.6514 2.00000
8 -11.6113 2.00000
9 -10.6141 2.00000
10 -9.7356 2.00000
11 -9.4769 2.00000
12 -9.2376 2.00000
13 -9.0446 2.00000
14 -8.5948 2.00000
15 -8.4672 2.00000
16 -8.2187 2.00000
17 -7.9554 2.00000
18 -7.7738 2.00000
19 -7.1295 2.00000
20 -6.9043 2.00000
21 -6.7576 2.00000
22 -6.5692 2.00000
23 -6.3196 2.00327
24 -6.1843 2.03333
25 -5.9893 1.96350
26 0.0522 0.00000
27 0.2133 0.00000
28 0.5651 0.00000
29 0.6569 0.00000
30 0.9420 0.00000
31 1.0749 0.00000
32 1.1403 0.00000
33 1.2777 0.00000
34 1.4185 0.00000
35 1.5271 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
13.685 -16.768 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.768 20.575 0.048 0.024 -0.003 -0.061 -0.030 0.003
-0.038 0.048 -10.250 0.015 -0.039 12.661 -0.020 0.051
-0.019 0.024 0.015 -10.259 0.064 -0.020 12.674 -0.086
0.002 -0.003 -0.039 0.064 -10.351 0.051 -0.086 12.796
0.048 -0.061 12.661 -0.020 0.051 -15.560 0.027 -0.069
0.024 -0.030 -0.020 12.674 -0.086 0.027 -15.577 0.116
-0.003 0.003 0.051 -0.086 12.796 -0.069 0.116 -15.741
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.132 0.064 -0.006 0.053 0.026 -0.002
0.576 0.140 0.123 0.061 -0.007 0.024 0.012 -0.001
0.132 0.123 2.264 -0.028 0.078 0.276 -0.020 0.053
0.064 0.061 -0.028 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.007 0.078 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -1.14640 878.73428 -38.95516 -52.64573 -61.94717 -602.45141
Hartree 723.76305 1329.17074 754.53756 -52.17628 -30.46003 -425.25226
E(xc) -204.05287 -203.54628 -204.35771 0.04860 -0.05895 -0.38319
Local -1295.85419 -2766.31657 -1309.64340 110.73080 87.82858 1010.95931
n-local 16.92078 16.38413 15.96499 0.37599 -0.76571 -0.23844
augment 6.83481 6.78002 8.15033 -0.45854 0.33415 0.70744
Kinetic 742.65754 728.22856 763.44398 -5.89426 4.90702 16.54181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3442277 -3.0320530 -3.3263358 -0.0194252 -0.1621197 -0.1167503
in kB -5.3580458 -4.8578866 -5.3293799 -0.0311227 -0.2597444 -0.1870547
external PRESSURE = -5.1817707 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
-----------------------------------------------------------------------------------------------
-.276E+02 0.169E+03 0.559E+02 0.284E+02 -.184E+03 -.637E+02 -.905E+00 0.156E+02 0.780E+01 -.258E-03 -.669E-04 0.360E-03
-.551E+02 -.366E+02 0.141E+03 0.509E+02 0.315E+02 -.158E+03 0.419E+01 0.516E+01 0.169E+02 0.890E-04 -.363E-03 -.118E-02
0.123E+02 0.550E+02 -.128E+03 0.811E+00 -.569E+02 0.137E+03 -.131E+02 0.170E+01 -.929E+01 0.153E-03 -.389E-03 0.202E-03
0.104E+03 -.165E+03 0.202E+02 -.139E+03 0.175E+03 -.325E+02 0.344E+02 -.997E+01 0.123E+02 -.411E-03 0.899E-03 0.379E-03
0.110E+03 0.134E+03 0.284E+00 -.112E+03 -.136E+03 -.511E+00 0.286E+01 0.248E+01 0.314E+00 -.505E-03 -.439E-03 0.334E-03
-.157E+03 0.656E+02 0.153E+02 0.161E+03 -.666E+02 -.147E+02 -.358E+01 0.101E+01 -.652E+00 0.189E-03 0.118E-02 -.711E-03
0.832E+02 -.277E+02 -.144E+03 -.846E+02 0.291E+02 0.147E+03 0.137E+01 -.123E+01 -.248E+01 -.188E-03 0.775E-03 -.131E-03
-.191E+02 -.144E+03 0.399E+02 0.186E+02 0.147E+03 -.399E+02 0.427E+00 -.315E+01 -.698E-02 0.931E-04 -.997E-03 -.217E-03
0.908E+01 0.438E+02 -.237E+02 -.910E+01 -.465E+02 0.253E+02 0.128E-01 0.271E+01 -.168E+01 -.588E-04 -.846E-04 0.607E-04
0.439E+02 0.131E+02 0.277E+02 -.464E+02 -.129E+02 -.297E+02 0.246E+01 -.182E+00 0.196E+01 -.509E-04 -.492E-04 0.556E-04
-.323E+02 0.299E+02 0.311E+02 0.338E+02 -.317E+02 -.333E+02 -.149E+01 0.185E+01 0.217E+01 0.308E-04 0.199E-05 -.732E-04
-.416E+02 -.254E+00 -.309E+02 0.434E+02 0.882E+00 0.334E+02 -.181E+01 -.638E+00 -.247E+01 0.612E-04 0.252E-04 0.469E-04
0.481E+02 0.204E+01 -.189E+02 -.511E+02 -.244E+01 0.192E+02 0.313E+01 0.399E+00 -.394E+00 -.811E-04 0.340E-04 0.322E-04
-.108E+02 -.117E+02 -.462E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.567E+00 -.271E+01 0.154E-04 0.711E-04 0.759E-04
0.293E+02 -.235E+02 0.230E+02 -.322E+02 0.242E+02 -.239E+02 0.290E+01 -.765E+00 0.898E+00 0.230E-04 0.759E-05 -.175E-04
-.270E+02 -.271E+02 0.252E+02 0.291E+02 0.285E+02 -.271E+02 -.212E+01 -.142E+01 0.183E+01 -.115E-04 0.544E-05 -.496E-04
-.181E+02 -.285E+02 -.249E+02 0.186E+02 0.294E+02 0.277E+02 -.479E+00 -.927E+00 -.279E+01 -.213E-04 0.358E-04 0.199E-04
-.705E+02 -.556E+02 0.130E+02 0.779E+02 0.589E+02 -.148E+02 -.735E+01 -.331E+01 0.185E+01 -.502E-03 -.101E-03 0.158E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.872E+01 -.235E+02 -.142E-13 0.213E-13 -.711E-14 0.194E+02 0.871E+01 0.236E+02 -.143E-02 0.543E-03 -.653E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64945 2.54126 4.76869 -0.098933 -0.027546 0.043315
5.56705 4.76570 3.53005 -0.002215 0.013272 -0.007298
3.25272 3.77215 6.71939 0.032863 -0.261498 -0.152323
2.67878 6.41235 6.28809 -0.041615 -0.010215 -0.033520
3.27108 2.50992 5.66267 0.091516 0.154545 0.086259
5.97957 3.35954 4.27059 0.043221 -0.005117 -0.008687
2.56254 5.13395 7.32650 -0.061043 0.100938 0.097887
5.37725 6.39742 3.62825 -0.063181 0.013254 -0.016869
3.26448 1.24330 6.44212 -0.002293 0.006229 -0.014488
2.10446 2.59737 4.73917 0.003075 0.001411 0.009375
6.67082 2.50561 3.27123 -0.006204 0.014326 0.021915
6.84233 3.66885 5.44888 -0.020029 -0.008531 -0.017855
1.09881 4.93779 7.50968 0.047183 0.001303 -0.009566
3.27222 5.40591 8.60977 -0.024382 -0.004133 -0.033547
3.99568 6.76623 3.19936 0.058317 -0.022116 -0.003115
6.38289 7.07290 2.76185 0.006883 0.004398 0.003878
5.57541 6.85545 5.04480 -0.017594 -0.000690 0.006721
3.55531 6.77947 6.08947 0.054431 0.030169 0.027918
-----------------------------------------------------------------------------------
total drift: 0.009415 -0.006449 0.004699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4370026100 eV
energy without entropy= -90.4578512851 energy(sigma->0) = -90.44395217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.233 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.946 0.010 4.202
5 0.670 0.953 0.304 1.927
6 0.670 0.957 0.309 1.936
7 0.674 0.962 0.302 1.938
8 0.686 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.736
User time (sec): 159.896
System time (sec): 0.840
Elapsed time (sec): 160.905
Maximum memory used (kb): 893548.
Average memory used (kb): N/A
Minor page faults: 178349
Major page faults: 0
Voluntary context switches: 2813