iterations/neb0_image07_iter209_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:14:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.231 0.495- 6 1.64 5 1.65
2 0.599 0.462 0.423- 6 1.64 8 1.65
3 0.307 0.348 0.678- 5 1.65 7 1.65
4 0.350 0.547 0.502- 7 1.65 8 1.66
5 0.334 0.218 0.581- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.511 0.652- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.496 0.589 0.434- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.345 0.099 0.669- 5 1.49
10 0.222 0.206 0.483- 5 1.50
11 0.661 0.234 0.327- 6 1.49
12 0.715 0.287 0.563- 6 1.49
13 0.147 0.550 0.650- 7 1.48
14 0.368 0.581 0.757- 7 1.49
15 0.343 0.919 0.504- 18 0.74
16 0.468 0.637 0.296- 8 1.49
17 0.557 0.693 0.522- 8 1.49
18 0.315 0.861 0.542- 15 0.74
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)
0.474188450 0.230786030 0.495300910
0.599231640 0.461826690 0.423449100
0.307340210 0.348392790 0.677620190
0.350454610 0.546960020 0.502166580
0.333934230 0.217565340 0.580968640
0.616401380 0.300817100 0.452251270
0.290397240 0.510536180 0.651638140
0.495691060 0.589399220 0.434194130
0.344773410 0.098557050 0.669196130
0.221766120 0.206000850 0.482638650
0.661348280 0.233814780 0.326905690
0.715107050 0.286552280 0.563002940
0.147454480 0.550355480 0.650025590
0.368381860 0.580893980 0.757058250
0.343098320 0.918868030 0.504250550
0.467799150 0.636906380 0.295684940
0.557336450 0.692879050 0.522495620
0.315382000 0.861406570 0.542210470
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)
0.47418845 0.23078603 0.49530091
0.59923164 0.46182669 0.42344910
0.30734021 0.34839279 0.67762019
0.35045461 0.54696002 0.50216658
0.33393423 0.21756534 0.58096864
0.61640138 0.30081710 0.45225127
0.29039724 0.51053618 0.65163814
0.49569106 0.58939922 0.43419413
0.34477341 0.09855705 0.66919613
0.22176612 0.20600085 0.48263865
0.66134828 0.23381478 0.32690569
0.71510705 0.28655228 0.56300294
0.14745448 0.55035548 0.65002559
0.36838186 0.58089398 0.75705825
0.34309832 0.91886803 0.50425055
0.46779915 0.63690638 0.29568494
0.55733645 0.69287905 0.52249562
0.31538200 0.86140657 0.54221047
position of ions in cartesian coordinates (Angst):
4.74188450 2.30786030 4.95300910
5.99231640 4.61826690 4.23449100
3.07340210 3.48392790 6.77620190
3.50454610 5.46960020 5.02166580
3.33934230 2.17565340 5.80968640
6.16401380 3.00817100 4.52251270
2.90397240 5.10536180 6.51638140
4.95691060 5.89399220 4.34194130
3.44773410 0.98557050 6.69196130
2.21766120 2.06000850 4.82638650
6.61348280 2.33814780 3.26905690
7.15107050 2.86552280 5.63002940
1.47454480 5.50355480 6.50025590
3.68381860 5.80893980 7.57058250
3.43098320 9.18868030 5.04250550
4.67799150 6.36906380 2.95684940
5.57336450 6.92879050 5.22495620
3.15382000 8.61406570 5.42210470
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3703069E+03 (-0.1431796E+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 = 1091.78364214
-Hartree energ DENC = -2884.58673587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09311940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00214560
eigenvalues EBANDS = -269.70582827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.30686978 eV
energy without entropy = 370.30901538 energy(sigma->0) = 370.30758498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3667754E+03 (-0.3547198E+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 = 1091.78364214
-Hartree energ DENC = -2884.58673587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09311940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01245379
eigenvalues EBANDS = -636.49580271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53149474 eV
energy without entropy = 3.51904094 energy(sigma->0) = 3.52734347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1001795E+03 (-0.9988822E+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 = 1091.78364214
-Hartree energ DENC = -2884.58673587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09311940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481166
eigenvalues EBANDS = -736.67769064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64803533 eV
energy without entropy = -96.66284698 energy(sigma->0) = -96.65297255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4398833E+01 (-0.4386715E+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 = 1091.78364214
-Hartree energ DENC = -2884.58673587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09311940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773659
eigenvalues EBANDS = -741.07944814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04686789 eV
energy without entropy = -101.06460448 energy(sigma->0) = -101.05278009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8747029E-01 (-0.8741467E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6889753 magnetization
Broyden mixing:
rms(total) = 0.22535E+01 rms(broyden)= 0.22526E+01
rms(prec ) = 0.27564E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -2884.58673587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09311940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742656
eigenvalues EBANDS = -741.16660840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13433818 eV
energy without entropy = -101.15176475 energy(sigma->0) = -101.14014704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8573494E+01 (-0.3076632E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1182073 magnetization
Broyden mixing:
rms(total) = 0.11801E+01 rms(broyden)= 0.11797E+01
rms(prec ) = 0.13121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
1.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -2985.70225897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88861172
PAW double counting = 3134.26170237 -3072.62653317
entropy T*S EENTRO = 0.01824213
eigenvalues EBANDS = -636.81940173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56084431 eV
energy without entropy = -92.57908644 energy(sigma->0) = -92.56692502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8427895E+00 (-0.1713918E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0343668 magnetization
Broyden mixing:
rms(total) = 0.47860E+00 rms(broyden)= 0.47854E+00
rms(prec ) = 0.58242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1124 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3011.52912036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01939367
PAW double counting = 4808.27711365 -4746.75038630
entropy T*S EENTRO = 0.01632663
eigenvalues EBANDS = -612.17017540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71805479 eV
energy without entropy = -91.73438142 energy(sigma->0) = -91.72349700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3720741E+00 (-0.5375731E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0544232 magnetization
Broyden mixing:
rms(total) = 0.16175E+00 rms(broyden)= 0.16173E+00
rms(prec ) = 0.22079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1976 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3027.08266172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31232305
PAW double counting = 5564.66157191 -5503.14313966
entropy T*S EENTRO = 0.01460017
eigenvalues EBANDS = -597.52746781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34598071 eV
energy without entropy = -91.36058089 energy(sigma->0) = -91.35084744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8116989E-01 (-0.1284809E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0551886 magnetization
Broyden mixing:
rms(total) = 0.42061E-01 rms(broyden)= 0.42040E-01
rms(prec ) = 0.84511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.4397 1.0897 1.0897 1.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3042.86552404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31436347
PAW double counting = 5859.22079891 -5797.75777094
entropy T*S EENTRO = 0.01426062
eigenvalues EBANDS = -582.60973218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26481082 eV
energy without entropy = -91.27907144 energy(sigma->0) = -91.26956436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8609700E-02 (-0.3925943E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0458186 magnetization
Broyden mixing:
rms(total) = 0.28273E-01 rms(broyden)= 0.28263E-01
rms(prec ) = 0.51704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4904 2.4904 0.9597 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3052.36719700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68238997
PAW double counting = 5869.53358804 -5808.08166311
entropy T*S EENTRO = 0.01465950
eigenvalues EBANDS = -573.45677186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25620112 eV
energy without entropy = -91.27086062 energy(sigma->0) = -91.26108762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4365502E-02 (-0.1089033E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0521678 magnetization
Broyden mixing:
rms(total) = 0.14087E-01 rms(broyden)= 0.14079E-01
rms(prec ) = 0.29509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
2.7408 1.9858 1.7281 0.9669 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3054.00493187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60803713
PAW double counting = 5791.18595931 -5729.69093686
entropy T*S EENTRO = 0.01486679
eigenvalues EBANDS = -571.79235445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26056663 eV
energy without entropy = -91.27543341 energy(sigma->0) = -91.26552222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2931713E-02 (-0.2355015E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0516794 magnetization
Broyden mixing:
rms(total) = 0.90652E-02 rms(broyden)= 0.90646E-02
rms(prec ) = 0.18452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
3.6652 2.5393 2.0866 1.1496 1.1496 0.9641 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3056.78923840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70630108
PAW double counting = 5812.76004172 -5751.26420008
entropy T*S EENTRO = 0.01475060
eigenvalues EBANDS = -569.10994659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26349834 eV
energy without entropy = -91.27824894 energy(sigma->0) = -91.26841521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3837331E-02 (-0.1574747E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0505928 magnetization
Broyden mixing:
rms(total) = 0.52767E-02 rms(broyden)= 0.52745E-02
rms(prec ) = 0.96326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
3.7527 2.4256 2.1732 0.9357 1.1313 1.1313 1.1798 1.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3058.56564743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71939917
PAW double counting = 5807.90227583 -5746.40242954
entropy T*S EENTRO = 0.01475330
eigenvalues EBANDS = -567.35448033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26733567 eV
energy without entropy = -91.28208897 energy(sigma->0) = -91.27225344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2809055E-02 (-0.7340693E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0512746 magnetization
Broyden mixing:
rms(total) = 0.41707E-02 rms(broyden)= 0.41687E-02
rms(prec ) = 0.69104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
5.0821 2.4961 2.4137 1.1345 1.1345 0.9133 1.0522 1.2124 1.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3058.88735904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71608318
PAW double counting = 5809.59776196 -5748.09839775
entropy T*S EENTRO = 0.01499197
eigenvalues EBANDS = -567.03201838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27014473 eV
energy without entropy = -91.28513669 energy(sigma->0) = -91.27514205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1797277E-02 (-0.4033091E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0501194 magnetization
Broyden mixing:
rms(total) = 0.34542E-02 rms(broyden)= 0.34527E-02
rms(prec ) = 0.50521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
5.8185 2.7356 2.0685 2.0569 1.1265 1.1265 0.9384 0.9384 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.31975528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72720607
PAW double counting = 5816.02608140 -5754.53053311
entropy T*S EENTRO = 0.01497613
eigenvalues EBANDS = -566.60871053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27194200 eV
energy without entropy = -91.28691813 energy(sigma->0) = -91.27693404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9809320E-03 (-0.1735151E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0501107 magnetization
Broyden mixing:
rms(total) = 0.15681E-02 rms(broyden)= 0.15668E-02
rms(prec ) = 0.26091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
6.7798 3.0553 2.5283 1.9356 1.1769 1.1769 1.1388 0.9418 1.0506 1.0100
1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.28181388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71939474
PAW double counting = 5813.16227815 -5751.66583840
entropy T*S EENTRO = 0.01490895
eigenvalues EBANDS = -566.64064583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27292293 eV
energy without entropy = -91.28783188 energy(sigma->0) = -91.27789258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8318362E-03 (-0.1306078E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0505693 magnetization
Broyden mixing:
rms(total) = 0.14889E-02 rms(broyden)= 0.14882E-02
rms(prec ) = 0.19765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.0061 3.3402 2.4781 2.1673 1.4430 0.9782 0.9782 1.1504 1.1504 0.9048
0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.22028071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71547788
PAW double counting = 5812.33607487 -5750.83830484
entropy T*S EENTRO = 0.01488291
eigenvalues EBANDS = -566.70039821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27375477 eV
energy without entropy = -91.28863768 energy(sigma->0) = -91.27871574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2146823E-03 (-0.1555789E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0505628 magnetization
Broyden mixing:
rms(total) = 0.90547E-03 rms(broyden)= 0.90539E-03
rms(prec ) = 0.11829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
7.3444 3.8269 2.6049 2.6049 1.6418 1.0601 1.0601 1.1864 1.1864 1.1357
1.1357 0.9165 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.20662513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71392623
PAW double counting = 5810.92472671 -5749.42677584
entropy T*S EENTRO = 0.01491128
eigenvalues EBANDS = -566.71292603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27396945 eV
energy without entropy = -91.28888073 energy(sigma->0) = -91.27893988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1673102E-03 (-0.5383124E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0503355 magnetization
Broyden mixing:
rms(total) = 0.82717E-03 rms(broyden)= 0.82628E-03
rms(prec ) = 0.10576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
7.4775 4.2879 2.5372 2.5372 1.9027 1.0818 1.0818 1.1503 1.1503 1.0738
1.0738 0.9557 0.8720 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.20333404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71409694
PAW double counting = 5811.16921334 -5749.67133173
entropy T*S EENTRO = 0.01494189
eigenvalues EBANDS = -566.71651649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27413676 eV
energy without entropy = -91.28907865 energy(sigma->0) = -91.27911739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1169387E-04 (-0.4553509E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0503814 magnetization
Broyden mixing:
rms(total) = 0.42906E-03 rms(broyden)= 0.42899E-03
rms(prec ) = 0.55022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.7226 4.4438 2.7633 2.3560 1.9584 1.0729 1.0729 1.1616 1.1616 1.0316
1.0316 0.9288 0.9433 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.20068527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71432740
PAW double counting = 5811.42975787 -5749.93180481
entropy T*S EENTRO = 0.01491956
eigenvalues EBANDS = -566.71945655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27414846 eV
energy without entropy = -91.28906802 energy(sigma->0) = -91.27912164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1352622E-04 (-0.4212951E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0503469 magnetization
Broyden mixing:
rms(total) = 0.15277E-03 rms(broyden)= 0.15245E-03
rms(prec ) = 0.22454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.8130 4.6751 2.6345 2.6345 1.8082 1.8082 1.1375 1.1375 1.1379 1.1379
1.0535 1.0535 0.9245 0.9245 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.20750374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71488804
PAW double counting = 5811.62979692 -5750.13201088
entropy T*S EENTRO = 0.01491691
eigenvalues EBANDS = -566.71304257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27416198 eV
energy without entropy = -91.28907890 energy(sigma->0) = -91.27913429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1901179E-04 (-0.3009208E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0503913 magnetization
Broyden mixing:
rms(total) = 0.11220E-03 rms(broyden)= 0.11203E-03
rms(prec ) = 0.14849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.9838 4.9280 2.9312 2.7465 2.3094 1.9602 1.0800 1.0800 1.1384 1.1384
0.9753 0.9753 1.0206 1.0206 0.9371 0.9371 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.19862709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71440138
PAW double counting = 5811.56649932 -5750.06875200
entropy T*S EENTRO = 0.01490975
eigenvalues EBANDS = -566.72140568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27418099 eV
energy without entropy = -91.28909075 energy(sigma->0) = -91.27915091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2385713E-05 (-0.9953323E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0503913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78364214
-Hartree energ DENC = -3059.20039297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71452209
PAW double counting = 5811.65781943 -5750.16009579
entropy T*S EENTRO = 0.01490842
eigenvalues EBANDS = -566.71973790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27418338 eV
energy without entropy = -91.28909180 energy(sigma->0) = -91.27915285
--------------------------------------------------------------------------------------------------------
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 -79.7058 2 -79.7241 3 -79.7056 4 -79.7290 5 -93.1443
6 -93.1613 7 -93.1915 8 -93.1932 9 -39.6630 10 -39.6109
11 -39.6505 12 -39.6398 13 -39.8024 14 -39.7849 15 -40.6142
16 -39.7174 17 -39.6780 18 -40.6015
E-fermi : -5.7089 XC(G=0): -2.5810 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.8187 2.00000
3 -23.7396 2.00000
4 -23.2464 2.00000
5 -14.1997 2.00000
6 -13.0541 2.00000
7 -12.9748 2.00000
8 -11.0199 2.00000
9 -10.3633 2.00000
10 -9.6181 2.00000
11 -9.3729 2.00000
12 -9.3162 2.00000
13 -9.1941 2.00000
14 -9.0042 2.00000
15 -8.7261 2.00000
16 -8.6405 2.00000
17 -8.0954 2.00000
18 -7.6894 2.00000
19 -7.5152 2.00000
20 -7.2187 2.00000
21 -7.0308 2.00000
22 -6.8980 2.00000
23 -6.2852 2.00036
24 -6.1364 2.01000
25 -5.8680 1.97781
26 0.1758 0.00000
27 0.3568 0.00000
28 0.5315 0.00000
29 0.5898 0.00000
30 0.7002 0.00000
31 1.1630 0.00000
32 1.3750 0.00000
33 1.5140 0.00000
34 1.5391 0.00000
35 1.7527 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 2.00000
2 -23.8192 2.00000
3 -23.7399 2.00000
4 -23.2470 2.00000
5 -14.1999 2.00000
6 -13.0545 2.00000
7 -12.9752 2.00000
8 -11.0204 2.00000
9 -10.3620 2.00000
10 -9.6194 2.00000
11 -9.3726 2.00000
12 -9.3172 2.00000
13 -9.1966 2.00000
14 -9.0042 2.00000
15 -8.7251 2.00000
16 -8.6417 2.00000
17 -8.0957 2.00000
18 -7.6908 2.00000
19 -7.5165 2.00000
20 -7.2189 2.00000
21 -7.0319 2.00000
22 -6.8986 2.00000
23 -6.2847 2.00036
24 -6.1364 2.01000
25 -5.8731 1.99057
26 0.2914 0.00000
27 0.3347 0.00000
28 0.4952 0.00000
29 0.6993 0.00000
30 0.7915 0.00000
31 0.9389 0.00000
32 1.2868 0.00000
33 1.4822 0.00000
34 1.5148 0.00000
35 1.7318 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8192 2.00000
3 -23.7401 2.00000
4 -23.2469 2.00000
5 -14.1992 2.00000
6 -13.0563 2.00000
7 -12.9762 2.00000
8 -11.0199 2.00000
9 -10.2879 2.00000
10 -9.7039 2.00000
11 -9.5003 2.00000
12 -9.3323 2.00000
13 -9.1980 2.00000
14 -8.8217 2.00000
15 -8.7209 2.00000
16 -8.6348 2.00000
17 -8.1245 2.00000
18 -7.6891 2.00000
19 -7.5146 2.00000
20 -7.2140 2.00000
21 -7.0448 2.00000
22 -6.9053 2.00000
23 -6.2808 2.00040
24 -6.1356 2.01013
25 -5.8717 1.98706
26 0.2453 0.00000
27 0.2836 0.00000
28 0.5237 0.00000
29 0.5484 0.00000
30 0.9406 0.00000
31 0.9814 0.00000
32 1.3420 0.00000
33 1.5544 0.00000
34 1.6987 0.00000
35 1.8056 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8193 2.00000
3 -23.7399 2.00000
4 -23.2470 2.00000
5 -14.1999 2.00000
6 -13.0544 2.00000
7 -12.9751 2.00000
8 -11.0205 2.00000
9 -10.3633 2.00000
10 -9.6186 2.00000
11 -9.3734 2.00000
12 -9.3168 2.00000
13 -9.1947 2.00000
14 -9.0050 2.00000
15 -8.7268 2.00000
16 -8.6402 2.00000
17 -8.0962 2.00000
18 -7.6902 2.00000
19 -7.5159 2.00000
20 -7.2197 2.00000
21 -7.0300 2.00000
22 -6.8988 2.00000
23 -6.2875 2.00034
24 -6.1365 2.00998
25 -5.8696 1.98196
26 0.2242 0.00000
27 0.4542 0.00000
28 0.5111 0.00000
29 0.6947 0.00000
30 0.7130 0.00000
31 0.7867 0.00000
32 1.3384 0.00000
33 1.4485 0.00000
34 1.6938 0.00000
35 1.7228 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.8193 2.00000
3 -23.7399 2.00000
4 -23.2470 2.00000
5 -14.1992 2.00000
6 -13.0564 2.00000
7 -12.9762 2.00000
8 -11.0197 2.00000
9 -10.2862 2.00000
10 -9.7040 2.00000
11 -9.5008 2.00000
12 -9.3327 2.00000
13 -9.1999 2.00000
14 -8.8209 2.00000
15 -8.7196 2.00000
16 -8.6355 2.00000
17 -8.1242 2.00000
18 -7.6894 2.00000
19 -7.5149 2.00000
20 -7.2133 2.00000
21 -7.0453 2.00000
22 -6.9049 2.00000
23 -6.2796 2.00041
24 -6.1353 2.01020
25 -5.8761 1.99756
26 0.2942 0.00000
27 0.3374 0.00000
28 0.4970 0.00000
29 0.6345 0.00000
30 0.9357 0.00000
31 1.0387 0.00000
32 1.3907 0.00000
33 1.4160 0.00000
34 1.5071 0.00000
35 1.6276 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8191 2.00000
3 -23.7400 2.00000
4 -23.2469 2.00000
5 -14.1992 2.00000
6 -13.0563 2.00000
7 -12.9762 2.00000
8 -11.0197 2.00000
9 -10.2876 2.00000
10 -9.7039 2.00000
11 -9.5005 2.00000
12 -9.3322 2.00000
13 -9.1983 2.00000
14 -8.8217 2.00000
15 -8.7210 2.00000
16 -8.6342 2.00000
17 -8.1249 2.00000
18 -7.6892 2.00000
19 -7.5147 2.00000
20 -7.2139 2.00000
21 -7.0435 2.00000
22 -6.9051 2.00000
23 -6.2822 2.00039
24 -6.1350 2.01024
25 -5.8725 1.98901
26 0.2093 0.00000
27 0.3250 0.00000
28 0.5717 0.00000
29 0.6447 0.00000
30 0.9275 0.00000
31 1.1046 0.00000
32 1.2611 0.00000
33 1.4199 0.00000
34 1.4873 0.00000
35 1.7223 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8192 2.00000
3 -23.7398 2.00000
4 -23.2470 2.00000
5 -14.1999 2.00000
6 -13.0545 2.00000
7 -12.9751 2.00000
8 -11.0204 2.00000
9 -10.3617 2.00000
10 -9.6196 2.00000
11 -9.3727 2.00000
12 -9.3172 2.00000
13 -9.1966 2.00000
14 -9.0046 2.00000
15 -8.7250 2.00000
16 -8.6410 2.00000
17 -8.0962 2.00000
18 -7.6904 2.00000
19 -7.5165 2.00000
20 -7.2188 2.00000
21 -7.0306 2.00000
22 -6.8986 2.00000
23 -6.2861 2.00035
24 -6.1356 2.01013
25 -5.8744 1.99348
26 0.2600 0.00000
27 0.4212 0.00000
28 0.4934 0.00000
29 0.7183 0.00000
30 0.9228 0.00000
31 0.9606 0.00000
32 1.1730 0.00000
33 1.3672 0.00000
34 1.6139 0.00000
35 1.6801 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.8188 2.00000
3 -23.7396 2.00000
4 -23.2466 2.00000
5 -14.1991 2.00000
6 -13.0562 2.00000
7 -12.9760 2.00000
8 -11.0193 2.00000
9 -10.2857 2.00000
10 -9.7037 2.00000
11 -9.5007 2.00000
12 -9.3322 2.00000
13 -9.1999 2.00000
14 -8.8205 2.00000
15 -8.7194 2.00000
16 -8.6346 2.00000
17 -8.1243 2.00000
18 -7.6888 2.00000
19 -7.5145 2.00000
20 -7.2124 2.00000
21 -7.0435 2.00000
22 -6.9042 2.00000
23 -6.2805 2.00040
24 -6.1339 2.01045
25 -5.8765 1.99842
26 0.2323 0.00000
27 0.3741 0.00000
28 0.5397 0.00000
29 0.6541 0.00000
30 1.0818 0.00000
31 1.1859 0.00000
32 1.3681 0.00000
33 1.4279 0.00000
34 1.4875 0.00000
35 1.6760 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 -16.769 -0.028 -0.021 -0.002 0.035 0.026 0.002
-16.769 20.577 0.036 0.026 0.002 -0.045 -0.033 -0.003
-0.028 0.036 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.021 0.026 0.013 -10.252 0.061 -0.017 12.664 -0.082
-0.002 0.002 -0.040 0.061 -10.357 0.053 -0.082 12.805
0.035 -0.045 12.655 -0.017 0.053 -15.551 0.023 -0.071
0.026 -0.033 -0.017 12.664 -0.082 0.023 -15.564 0.110
0.002 -0.003 0.053 -0.082 12.805 -0.071 0.110 -15.752
total augmentation occupancy for first ion, spin component: 1
3.014 0.576 0.097 0.068 0.007 0.039 0.028 0.003
0.576 0.138 0.091 0.067 0.006 0.018 0.013 0.001
0.097 0.091 2.249 -0.031 0.078 0.269 -0.018 0.054
0.068 0.067 -0.031 2.286 -0.118 -0.018 0.283 -0.083
0.007 0.006 0.078 -0.118 2.483 0.054 -0.084 0.425
0.039 0.018 0.269 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
0.003 0.001 0.054 -0.083 0.425 0.015 -0.024 0.081
------------------------ 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 334.34555 1130.32608 -372.89011 -70.14499 -136.32414 -686.68704
Hartree 987.56064 1606.82769 464.81903 -51.58011 -89.74233 -446.68355
E(xc) -204.31677 -203.91908 -204.70909 0.05222 -0.17795 -0.62251
Local -1896.75479 -3297.89647 -682.35161 123.04336 219.21931 1109.97285
n-local 14.70086 14.68974 15.55602 -1.08307 0.97373 1.13838
augment 7.36960 6.97234 7.87991 0.09872 0.09262 0.72722
Kinetic 745.72105 733.14269 760.51360 -0.31784 5.88015 22.16137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8408084 -2.3239703 -3.6491861 0.0682724 -0.0786191 0.0067269
in kB -6.1536562 -3.7234126 -5.8466433 0.1093845 -0.1259618 0.0107777
external PRESSURE = -5.2412374 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.174E+03 0.597E+02 0.347E+02 -.185E+03 -.681E+02 0.697E+00 0.115E+02 0.853E+01 0.225E-03 -.553E-04 -.117E-03
-.187E+03 -.688E+02 0.101E+03 0.203E+03 0.753E+02 -.109E+03 -.169E+02 -.651E+01 0.772E+01 0.223E-03 0.195E-03 -.203E-03
0.965E+02 0.565E+02 -.209E+03 -.980E+02 -.625E+02 0.232E+03 0.145E+01 0.620E+01 -.233E+02 -.420E-03 0.249E-03 -.385E-03
0.128E+03 -.121E+03 0.851E+02 -.144E+03 0.120E+03 -.101E+03 0.163E+02 0.656E+00 0.158E+02 0.155E-03 0.321E-03 -.118E-03
0.101E+03 0.148E+03 -.162E+02 -.103E+03 -.151E+03 0.163E+02 0.264E+01 0.265E+01 -.308E+00 -.217E-03 -.876E-03 -.418E-03
-.163E+03 0.901E+02 0.377E+02 0.166E+03 -.918E+02 -.378E+02 -.307E+01 0.157E+01 0.642E-01 0.279E-03 0.731E-03 -.248E-03
0.100E+03 -.110E+03 -.127E+03 -.101E+03 0.112E+03 0.129E+03 0.830E+00 -.232E+01 -.165E+01 -.111E-03 0.108E-02 -.151E-03
-.493E+02 -.159E+03 0.767E+02 0.500E+02 0.163E+03 -.773E+02 -.766E+00 -.326E+01 0.637E+00 0.311E-03 -.382E-03 -.366E-04
0.562E+01 0.409E+02 -.312E+02 -.540E+01 -.434E+02 0.332E+02 -.240E+00 0.258E+01 -.190E+01 -.218E-04 -.105E-03 -.133E-04
0.436E+02 0.193E+02 0.282E+02 -.458E+02 -.196E+02 -.302E+02 0.234E+01 0.236E+00 0.206E+01 -.179E-04 -.419E-04 -.119E-04
-.269E+02 0.263E+02 0.410E+02 0.278E+02 -.277E+02 -.436E+02 -.944E+00 0.143E+01 0.267E+01 0.115E-04 0.414E-04 -.260E-05
-.433E+02 0.131E+02 -.289E+02 0.454E+02 -.134E+02 0.312E+02 -.209E+01 0.287E+00 -.235E+01 0.141E-05 0.471E-04 -.356E-04
0.491E+02 -.200E+02 -.116E+02 -.522E+02 0.209E+02 0.116E+02 0.310E+01 -.877E+00 0.590E-01 0.135E-04 0.468E-04 0.201E-04
-.116E+02 -.292E+02 -.456E+02 0.132E+02 0.307E+02 0.479E+02 -.167E+01 -.149E+01 -.226E+01 -.136E-04 0.914E-04 0.166E-04
-.847E+00 -.111E+02 0.141E+02 0.289E+01 0.153E+02 -.169E+02 -.193E+01 -.399E+01 0.264E+01 -.757E-05 -.335E-04 0.439E-04
0.340E+01 -.264E+02 0.483E+02 -.399E+01 0.274E+02 -.511E+02 0.597E+00 -.997E+00 0.296E+01 0.422E-04 -.152E-04 0.305E-04
-.272E+02 -.411E+02 -.179E+02 0.285E+02 0.432E+02 0.196E+02 -.129E+01 -.218E+01 -.187E+01 -.331E-04 -.386E-04 -.399E-04
0.163E+02 0.867E+01 -.112E+02 -.184E+02 -.129E+02 0.139E+02 0.194E+01 0.399E+01 -.265E+01 0.334E-04 0.427E-04 0.339E-06
-----------------------------------------------------------------------------------------------
-.104E+01 -.945E+01 -.682E+01 -.355E-13 0.426E-13 -.213E-13 0.104E+01 0.946E+01 0.683E+01 0.453E-03 0.130E-02 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74188 2.30786 4.95301 -0.103072 0.042854 0.114370
5.99232 4.61827 4.23449 -0.213318 0.022526 0.052264
3.07340 3.48393 6.77620 -0.015584 0.145067 -0.006392
3.50455 5.46960 5.02167 0.255746 0.091000 -0.077532
3.33934 2.17565 5.80969 0.087475 -0.088521 -0.135083
6.16401 3.00817 4.52251 -0.025012 -0.103600 -0.016163
2.90397 5.10536 6.51638 0.077624 -0.069239 -0.116245
4.95691 5.89399 4.34194 -0.119227 0.027743 0.024449
3.44773 0.98557 6.69196 -0.025267 0.090511 0.018487
2.21766 2.06001 4.82639 0.105202 -0.042169 0.065300
6.61348 2.33815 3.26906 0.012165 0.064676 0.073393
7.15107 2.86552 5.63003 -0.011188 -0.054553 -0.026018
1.47454 5.50355 6.50026 -0.045214 -0.064417 0.071449
3.68382 5.80894 7.57058 -0.024880 0.027895 0.027104
3.43098 9.18868 5.04251 0.107619 0.162508 -0.177007
4.67799 6.36906 2.95685 0.009397 0.027965 0.126026
5.57336 6.92879 5.22496 0.048823 -0.036749 -0.131298
3.15382 8.61407 5.42210 -0.121289 -0.243497 0.112895
-----------------------------------------------------------------------------------
total drift: -0.003944 0.017246 0.011425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2741833806 eV
energy without entropy= -91.2890918001 energy(sigma->0) = -91.27915285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.977 0.004 4.214
2 1.237 2.971 0.005 4.213
3 1.240 2.962 0.006 4.208
4 1.240 2.960 0.005 4.205
5 0.673 0.950 0.302 1.924
6 0.671 0.951 0.306 1.928
7 0.676 0.957 0.299 1.932
8 0.673 0.948 0.297 1.918
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.68 1.22 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.204
User time (sec): 160.388
System time (sec): 0.816
Elapsed time (sec): 161.362
Maximum memory used (kb): 888832.
Average memory used (kb): N/A
Minor page faults: 155252
Major page faults: 0
Voluntary context switches: 3596