iterations/neb0_image05_iter103_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 01:16:56
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 0.470 0.227 0.491- 5 1.63 6 1.66
2 0.532 0.482 0.422- 6 1.63 8 1.71
3 0.325 0.356 0.673- 7 1.62 5 1.65
4 0.337 0.595 0.539- 18 0.99 7 1.71 8 2.08
5 0.331 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.591 0.332 0.448- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.513 0.680- 14 1.48 13 1.49 3 1.62 4 1.71
8 0.505 0.651 0.428- 16 1.48 17 1.48 15 1.58 2 1.71 4 2.08
9 0.327 0.102 0.659- 5 1.48
10 0.215 0.229 0.484- 5 1.48
11 0.649 0.279 0.321- 6 1.49
12 0.692 0.329 0.559- 6 1.50
13 0.141 0.539 0.677- 7 1.49
14 0.359 0.576 0.794- 7 1.48
15 0.409 0.777 0.436- 8 1.58
16 0.527 0.675 0.284- 8 1.48
17 0.603 0.698 0.529- 8 1.48
18 0.309 0.689 0.532- 4 0.99
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)
0.470472320 0.227028570 0.490938510
0.531767510 0.481829760 0.422062430
0.325249210 0.356194540 0.672932620
0.337370810 0.595097870 0.539101640
0.331137750 0.223304530 0.574676950
0.591133770 0.332333070 0.448413190
0.287278960 0.513207430 0.680164410
0.504678120 0.650558110 0.428172930
0.327403840 0.102118690 0.658807520
0.214738680 0.228959150 0.483523210
0.648885190 0.279376420 0.321434360
0.692411790 0.329095390 0.559488310
0.140968900 0.538538800 0.676924060
0.359080350 0.575730320 0.793810510
0.409029380 0.776615070 0.436456600
0.526745440 0.675160360 0.283602110
0.602937910 0.697897850 0.528928570
0.308796160 0.689471980 0.531620070
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)
0.47047232 0.22702857 0.49093851
0.53176751 0.48182976 0.42206243
0.32524921 0.35619454 0.67293262
0.33737081 0.59509787 0.53910164
0.33113775 0.22330453 0.57467695
0.59113377 0.33233307 0.44841319
0.28727896 0.51320743 0.68016441
0.50467812 0.65055811 0.42817293
0.32740384 0.10211869 0.65880752
0.21473868 0.22895915 0.48352321
0.64888519 0.27937642 0.32143436
0.69241179 0.32909539 0.55948831
0.14096890 0.53853880 0.67692406
0.35908035 0.57573032 0.79381051
0.40902938 0.77661507 0.43645660
0.52674544 0.67516036 0.28360211
0.60293791 0.69789785 0.52892857
0.30879616 0.68947198 0.53162007
position of ions in cartesian coordinates (Angst):
4.70472320 2.27028570 4.90938510
5.31767510 4.81829760 4.22062430
3.25249210 3.56194540 6.72932620
3.37370810 5.95097870 5.39101640
3.31137750 2.23304530 5.74676950
5.91133770 3.32333070 4.48413190
2.87278960 5.13207430 6.80164410
5.04678120 6.50558110 4.28172930
3.27403840 1.02118690 6.58807520
2.14738680 2.28959150 4.83523210
6.48885190 2.79376420 3.21434360
6.92411790 3.29095390 5.59488310
1.40968900 5.38538800 6.76924060
3.59080350 5.75730320 7.93810510
4.09029380 7.76615070 4.36456600
5.26745440 6.75160360 2.83602110
6.02937910 6.97897850 5.28928570
3.08796160 6.89471980 5.31620070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4069 (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) : 0.3732609E+03 (-0.1430577E+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 = 1132.72035011
-Hartree energ DENC = -2925.30690234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57441366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00531170
eigenvalues EBANDS = -267.44648465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.26088307 eV
energy without entropy = 373.26619477 energy(sigma->0) = 373.26265363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3696098E+03 (-0.3572662E+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 = 1132.72035011
-Hartree energ DENC = -2925.30690234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57441366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00642543
eigenvalues EBANDS = -637.06799695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.65110790 eV
energy without entropy = 3.64468247 energy(sigma->0) = 3.64896609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9789880E+02 (-0.9754105E+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 = 1132.72035011
-Hartree energ DENC = -2925.30690234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57441366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01181868
eigenvalues EBANDS = -734.97219444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.24769634 eV
energy without entropy = -94.25951502 energy(sigma->0) = -94.25163590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4580248E+01 (-0.4568681E+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 = 1132.72035011
-Hartree energ DENC = -2925.30690234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57441366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -739.55222104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82794409 eV
energy without entropy = -98.83954162 energy(sigma->0) = -98.83180993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9812556E-01 (-0.9807303E-01)
number of electron 50.0000053 magnetization
augmentation part 2.6591135 magnetization
Broyden mixing:
rms(total) = 0.21904E+01 rms(broyden)= 0.21894E+01
rms(prec ) = 0.26943E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -2925.30690234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57441366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -739.65034628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92606965 eV
energy without entropy = -98.93766686 energy(sigma->0) = -98.92993539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8365891E+01 (-0.2865170E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1119712 magnetization
Broyden mixing:
rms(total) = 0.11228E+01 rms(broyden)= 0.11225E+01
rms(prec ) = 0.12647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3024.13117598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07913451
PAW double counting = 3064.46310453 -3002.79673799
entropy T*S EENTRO = 0.01399880
eigenvalues EBANDS = -637.54400344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56017827 eV
energy without entropy = -90.57417707 energy(sigma->0) = -90.56484454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8913699E+00 (-0.1804236E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0259508 magnetization
Broyden mixing:
rms(total) = 0.46944E+00 rms(broyden)= 0.46938E+00
rms(prec ) = 0.57931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.1304 1.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3050.30602593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18074722
PAW double counting = 4619.38710320 -4557.82874560
entropy T*S EENTRO = 0.01235962
eigenvalues EBANDS = -612.46974817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66880835 eV
energy without entropy = -89.68116796 energy(sigma->0) = -89.67292822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3952067E+00 (-0.6334736E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0460302 magnetization
Broyden mixing:
rms(total) = 0.15569E+00 rms(broyden)= 0.15568E+00
rms(prec ) = 0.22009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.1479 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3065.30121508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41798360
PAW double counting = 5315.61758496 -5254.05586485
entropy T*S EENTRO = 0.01166490
eigenvalues EBANDS = -598.31925647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27360163 eV
energy without entropy = -89.28526653 energy(sigma->0) = -89.27748993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8289758E-01 (-0.1255636E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0508776 magnetization
Broyden mixing:
rms(total) = 0.45204E-01 rms(broyden)= 0.45181E-01
rms(prec ) = 0.94309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
2.3671 1.1639 1.1639 1.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3080.21802804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33516337
PAW double counting = 5563.82519182 -5502.30661481
entropy T*S EENTRO = 0.01169702
eigenvalues EBANDS = -584.19361471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19070404 eV
energy without entropy = -89.20240106 energy(sigma->0) = -89.19460305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1217064E-01 (-0.5203906E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0385758 magnetization
Broyden mixing:
rms(total) = 0.34980E-01 rms(broyden)= 0.34965E-01
rms(prec ) = 0.62781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
2.3144 2.3144 0.9095 1.1366 1.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3089.23311346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71630206
PAW double counting = 5618.57546268 -5557.07626335
entropy T*S EENTRO = 0.01183613
eigenvalues EBANDS = -575.52825877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17853341 eV
energy without entropy = -89.19036954 energy(sigma->0) = -89.18247878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1430070E-02 (-0.1314815E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0448305 magnetization
Broyden mixing:
rms(total) = 0.12862E-01 rms(broyden)= 0.12854E-01
rms(prec ) = 0.34789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.6577 2.2873 1.0022 1.0022 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3090.83383046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65436116
PAW double counting = 5554.33960061 -5492.79841233
entropy T*S EENTRO = 0.01179670
eigenvalues EBANDS = -573.90898047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17996348 eV
energy without entropy = -89.19176018 energy(sigma->0) = -89.18389571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1401373E-02 (-0.3309259E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0450641 magnetization
Broyden mixing:
rms(total) = 0.12776E-01 rms(broyden)= 0.12775E-01
rms(prec ) = 0.25558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
2.7443 2.7443 0.9320 1.2721 1.2721 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3093.45730701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73546405
PAW double counting = 5559.92258402 -5498.37660483
entropy T*S EENTRO = 0.01182087
eigenvalues EBANDS = -571.37282326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18136485 eV
energy without entropy = -89.19318572 energy(sigma->0) = -89.18530514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.5968233E-02 (-0.3829422E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0430559 magnetization
Broyden mixing:
rms(total) = 0.80366E-02 rms(broyden)= 0.80319E-02
rms(prec ) = 0.14092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
3.7505 2.3423 2.3423 0.9263 1.1319 1.1319 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3095.45765127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75551900
PAW double counting = 5554.20345058 -5492.65160109
entropy T*S EENTRO = 0.01187558
eigenvalues EBANDS = -569.40442720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18733308 eV
energy without entropy = -89.19920867 energy(sigma->0) = -89.19129161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2688491E-02 (-0.8916934E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0425976 magnetization
Broyden mixing:
rms(total) = 0.56209E-02 rms(broyden)= 0.56201E-02
rms(prec ) = 0.92636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
4.4945 2.4384 2.4384 1.1967 1.1967 0.9933 0.9005 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.45585458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78350171
PAW double counting = 5560.76337136 -5499.21137769
entropy T*S EENTRO = 0.01186063
eigenvalues EBANDS = -568.43702432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19002157 eV
energy without entropy = -89.20188221 energy(sigma->0) = -89.19397512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3090971E-02 (-0.1371588E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0431166 magnetization
Broyden mixing:
rms(total) = 0.45029E-02 rms(broyden)= 0.44989E-02
rms(prec ) = 0.65950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
5.3762 2.6162 2.1839 1.4321 1.1419 1.1419 0.9358 0.9358 1.0330 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.65542756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77422920
PAW double counting = 5555.22237852 -5493.67068106
entropy T*S EENTRO = 0.01184112
eigenvalues EBANDS = -568.23095407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19311255 eV
energy without entropy = -89.20495367 energy(sigma->0) = -89.19705959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9693898E-03 (-0.1734605E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0432702 magnetization
Broyden mixing:
rms(total) = 0.25577E-02 rms(broyden)= 0.25574E-02
rms(prec ) = 0.39966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
6.0664 2.7182 2.3977 1.8256 0.9239 1.1070 1.1070 1.1460 1.1460 1.0711
1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.61879421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76674000
PAW double counting = 5554.95635569 -5493.40413323
entropy T*S EENTRO = 0.01185019
eigenvalues EBANDS = -568.26160168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19408194 eV
energy without entropy = -89.20593213 energy(sigma->0) = -89.19803200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1187226E-02 (-0.2528082E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0431504 magnetization
Broyden mixing:
rms(total) = 0.12637E-02 rms(broyden)= 0.12614E-02
rms(prec ) = 0.20415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
6.6654 3.1453 2.3891 2.2451 1.0337 1.0337 1.3848 1.1304 1.1304 1.0018
1.0018 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.68309082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76553048
PAW double counting = 5557.41992598 -5495.86828360
entropy T*S EENTRO = 0.01185760
eigenvalues EBANDS = -568.19671011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19526916 eV
energy without entropy = -89.20712676 energy(sigma->0) = -89.19922170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5009076E-03 (-0.4742702E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0432443 magnetization
Broyden mixing:
rms(total) = 0.87224E-03 rms(broyden)= 0.87199E-03
rms(prec ) = 0.12554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9601
7.1606 3.6726 2.5789 2.1713 1.0655 1.0655 1.3342 1.1227 1.1227 1.1680
1.1680 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64853682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76289349
PAW double counting = 5557.40045561 -5495.84888542
entropy T*S EENTRO = 0.01185389
eigenvalues EBANDS = -568.22905212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19577007 eV
energy without entropy = -89.20762396 energy(sigma->0) = -89.19972137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1808410E-03 (-0.2992289E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0432936 magnetization
Broyden mixing:
rms(total) = 0.49632E-03 rms(broyden)= 0.49567E-03
rms(prec ) = 0.69215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.2246 4.0396 2.4079 2.4079 1.9430 1.4847 1.0497 1.0497 1.1393 1.1393
1.0225 1.0225 0.9108 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64797285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76284564
PAW double counting = 5557.58831100 -5496.03670649
entropy T*S EENTRO = 0.01185074
eigenvalues EBANDS = -568.22978025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19595091 eV
energy without entropy = -89.20780164 energy(sigma->0) = -89.19990115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1046556E-03 (-0.1595137E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0431890 magnetization
Broyden mixing:
rms(total) = 0.56897E-03 rms(broyden)= 0.56881E-03
rms(prec ) = 0.73143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.5833 4.3670 2.7333 2.5575 2.0238 1.0413 1.0413 1.3502 1.0532 1.0532
1.1231 1.1231 0.9085 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64290544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76306355
PAW double counting = 5557.42728804 -5495.87579850
entropy T*S EENTRO = 0.01185053
eigenvalues EBANDS = -568.23505505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19605557 eV
energy without entropy = -89.20790609 energy(sigma->0) = -89.20000574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1529231E-04 (-0.2372665E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0431724 magnetization
Broyden mixing:
rms(total) = 0.42949E-03 rms(broyden)= 0.42947E-03
rms(prec ) = 0.55001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
7.6811 4.6676 2.6714 2.6714 2.0323 1.0667 1.0667 1.3381 1.3381 1.4090
1.1313 1.1313 0.9877 0.9877 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64547933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76319088
PAW double counting = 5557.39362071 -5495.84214139
entropy T*S EENTRO = 0.01185117
eigenvalues EBANDS = -568.23261420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19607086 eV
energy without entropy = -89.20792203 energy(sigma->0) = -89.20002125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1113250E-04 (-0.8163020E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0431743 magnetization
Broyden mixing:
rms(total) = 0.31078E-03 rms(broyden)= 0.31036E-03
rms(prec ) = 0.39621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.7928 4.8089 2.8604 2.4200 1.9926 1.7368 1.1071 1.1071 1.0258 1.0258
1.1260 1.1260 1.0507 1.0507 0.9477 0.9477 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64575394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76306654
PAW double counting = 5557.24475689 -5495.69322472
entropy T*S EENTRO = 0.01185292
eigenvalues EBANDS = -568.23228099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19608199 eV
energy without entropy = -89.20793491 energy(sigma->0) = -89.20003296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4385347E-06 (-0.1656397E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0431743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1132.72035011
-Hartree energ DENC = -3096.64533167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76306722
PAW double counting = 5557.23887909 -5495.68733446
entropy T*S EENTRO = 0.01185264
eigenvalues EBANDS = -568.23271656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19608243 eV
energy without entropy = -89.20793507 energy(sigma->0) = -89.20003331
--------------------------------------------------------------------------------------------------------
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 -79.5273 2 -78.9474 3 -80.1741 4 -80.9143 5 -93.2136
6 -92.7987 7 -93.7324 8 -92.7107 9 -39.8665 10 -39.7798
11 -39.2733 12 -39.3218 13 -40.2209 14 -40.2273 15 -38.5815
16 -38.9383 17 -39.2809 18 -44.5096
E-fermi : -4.9951 XC(G=0): -2.5912 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3135 2.00000
2 -24.3590 2.00000
3 -23.6206 2.00000
4 -22.8075 2.00000
5 -14.4426 2.00000
6 -13.3497 2.00000
7 -13.0559 2.00000
8 -11.9014 2.00000
9 -10.7246 2.00000
10 -10.2811 2.00000
11 -9.7673 2.00000
12 -9.3579 2.00000
13 -9.2069 2.00000
14 -8.7708 2.00000
15 -8.6489 2.00000
16 -8.3250 2.00000
17 -8.2060 2.00000
18 -7.5944 2.00000
19 -7.3458 2.00000
20 -7.0569 2.00000
21 -6.6465 2.00000
22 -6.4392 2.00000
23 -6.1714 2.00000
24 -5.5508 2.00061
25 -5.1591 1.98999
26 -0.0956 -0.00000
27 0.0163 -0.00000
28 0.1234 -0.00000
29 0.6544 0.00000
30 0.8930 0.00000
31 1.1783 0.00000
32 1.3153 0.00000
33 1.4083 0.00000
34 1.5526 0.00000
35 1.6933 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.3594 2.00000
3 -23.6211 2.00000
4 -22.8080 2.00000
5 -14.4428 2.00000
6 -13.3502 2.00000
7 -13.0561 2.00000
8 -11.9021 2.00000
9 -10.7244 2.00000
10 -10.2810 2.00000
11 -9.7683 2.00000
12 -9.3582 2.00000
13 -9.2089 2.00000
14 -8.7699 2.00000
15 -8.6496 2.00000
16 -8.3255 2.00000
17 -8.2068 2.00000
18 -7.5948 2.00000
19 -7.3466 2.00000
20 -7.0585 2.00000
21 -6.6464 2.00000
22 -6.4420 2.00000
23 -6.1724 2.00000
24 -5.5516 2.00060
25 -5.1600 1.99222
26 -0.0684 -0.00000
27 0.1061 -0.00000
28 0.2138 -0.00000
29 0.6133 0.00000
30 0.7568 0.00000
31 1.0118 0.00000
32 1.2055 0.00000
33 1.3906 0.00000
34 1.5967 0.00000
35 1.6896 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.3595 2.00000
3 -23.6211 2.00000
4 -22.8080 2.00000
5 -14.4419 2.00000
6 -13.3515 2.00000
7 -13.0574 2.00000
8 -11.9008 2.00000
9 -10.7228 2.00000
10 -10.2753 2.00000
11 -9.7694 2.00000
12 -9.3729 2.00000
13 -9.2076 2.00000
14 -8.7703 2.00000
15 -8.6490 2.00000
16 -8.3254 2.00000
17 -8.2037 2.00000
18 -7.5916 2.00000
19 -7.3431 2.00000
20 -7.0563 2.00000
21 -6.6425 2.00000
22 -6.4362 2.00000
23 -6.1763 2.00000
24 -5.5563 2.00053
25 -5.1672 2.00805
26 -0.0618 -0.00000
27 0.0413 -0.00000
28 0.2187 -0.00000
29 0.6634 0.00000
30 0.8277 0.00000
31 1.0749 0.00000
32 1.1964 0.00000
33 1.3642 0.00000
34 1.5136 0.00000
35 1.7322 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.3595 2.00000
3 -23.6210 2.00000
4 -22.8080 2.00000
5 -14.4428 2.00000
6 -13.3500 2.00000
7 -13.0562 2.00000
8 -11.9018 2.00000
9 -10.7247 2.00000
10 -10.2815 2.00000
11 -9.7680 2.00000
12 -9.3586 2.00000
13 -9.2079 2.00000
14 -8.7713 2.00000
15 -8.6495 2.00000
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17 -8.2069 2.00000
18 -7.5954 2.00000
19 -7.3471 2.00000
20 -7.0562 2.00000
21 -6.6478 2.00000
22 -6.4407 2.00000
23 -6.1720 2.00000
24 -5.5518 2.00059
25 -5.1593 1.99064
26 -0.0899 -0.00000
27 0.0773 -0.00000
28 0.1745 -0.00000
29 0.6051 0.00000
30 0.7835 0.00000
31 1.1723 0.00000
32 1.2835 0.00000
33 1.3361 0.00000
34 1.5043 0.00000
35 1.7365 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.3595 2.00000
3 -23.6210 2.00000
4 -22.8080 2.00000
5 -14.4418 2.00000
6 -13.3515 2.00000
7 -13.0574 2.00000
8 -11.9009 2.00000
9 -10.7222 2.00000
10 -10.2746 2.00000
11 -9.7698 2.00000
12 -9.3728 2.00000
13 -9.2090 2.00000
14 -8.7690 2.00000
15 -8.6493 2.00000
16 -8.3252 2.00000
17 -8.2040 2.00000
18 -7.5911 2.00000
19 -7.3429 2.00000
20 -7.0573 2.00000
21 -6.6416 2.00000
22 -6.4383 2.00000
23 -6.1769 2.00000
24 -5.5562 2.00053
25 -5.1674 2.00839
26 -0.0082 -0.00000
27 0.1183 -0.00000
28 0.2694 -0.00000
29 0.6111 0.00000
30 0.8398 0.00000
31 1.0131 0.00000
32 1.1118 0.00000
33 1.3328 0.00000
34 1.4316 0.00000
35 1.5854 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3140 2.00000
2 -24.3595 2.00000
3 -23.6210 2.00000
4 -22.8080 2.00000
5 -14.4419 2.00000
6 -13.3514 2.00000
7 -13.0574 2.00000
8 -11.9009 2.00000
9 -10.7225 2.00000
10 -10.2752 2.00000
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12 -9.3733 2.00000
13 -9.2079 2.00000
14 -8.7703 2.00000
15 -8.6490 2.00000
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17 -8.2040 2.00000
18 -7.5918 2.00000
19 -7.3434 2.00000
20 -7.0550 2.00000
21 -6.6428 2.00000
22 -6.4371 2.00000
23 -6.1762 2.00000
24 -5.5565 2.00053
25 -5.1668 2.00725
26 -0.0619 -0.00000
27 0.0363 -0.00000
28 0.2904 -0.00000
29 0.6880 0.00000
30 0.8923 0.00000
31 1.0427 0.00000
32 1.2877 0.00000
33 1.2983 0.00000
34 1.4189 0.00000
35 1.5330 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.3594 2.00000
3 -23.6211 2.00000
4 -22.8079 2.00000
5 -14.4428 2.00000
6 -13.3501 2.00000
7 -13.0561 2.00000
8 -11.9021 2.00000
9 -10.7241 2.00000
10 -10.2809 2.00000
11 -9.7684 2.00000
12 -9.3586 2.00000
13 -9.2092 2.00000
14 -8.7698 2.00000
15 -8.6497 2.00000
16 -8.3243 2.00000
17 -8.2071 2.00000
18 -7.5949 2.00000
19 -7.3468 2.00000
20 -7.0573 2.00000
21 -6.6471 2.00000
22 -6.4425 2.00000
23 -6.1721 2.00000
24 -5.5519 2.00059
25 -5.1597 1.99151
26 -0.1055 -0.00000
27 0.1158 -0.00000
28 0.3426 0.00000
29 0.6074 0.00000
30 0.8735 0.00000
31 0.9543 0.00000
32 1.1828 0.00000
33 1.3467 0.00000
34 1.5478 0.00000
35 1.6241 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3136 2.00000
2 -24.3591 2.00000
3 -23.6207 2.00000
4 -22.8076 2.00000
5 -14.4416 2.00000
6 -13.3511 2.00000
7 -13.0572 2.00000
8 -11.9006 2.00000
9 -10.7217 2.00000
10 -10.2742 2.00000
11 -9.7696 2.00000
12 -9.3728 2.00000
13 -9.2091 2.00000
14 -8.7686 2.00000
15 -8.6489 2.00000
16 -8.3237 2.00000
17 -8.2039 2.00000
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20 -7.0556 2.00000
21 -6.6416 2.00000
22 -6.4385 2.00000
23 -6.1761 2.00000
24 -5.5559 2.00053
25 -5.1669 2.00743
26 -0.0564 -0.00000
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30 0.9224 0.00000
31 1.1189 0.00000
32 1.2368 0.00000
33 1.2501 0.00000
34 1.4647 0.00000
35 1.5812 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
13.652 -16.726 -0.045 -0.022 0.015 0.057 0.028 -0.019
-16.726 20.522 0.058 0.029 -0.019 -0.073 -0.036 0.024
-0.045 0.058 -10.225 0.015 -0.044 12.627 -0.020 0.059
-0.022 0.029 0.015 -10.216 0.059 -0.020 12.614 -0.079
0.015 -0.019 -0.044 0.059 -10.305 0.059 -0.079 12.734
0.057 -0.073 12.627 -0.020 0.059 -15.510 0.026 -0.079
0.028 -0.036 -0.020 12.614 -0.079 0.026 -15.493 0.106
-0.019 0.024 0.059 -0.079 12.734 -0.079 0.106 -15.654
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.159 0.080 -0.054 0.065 0.032 -0.021
0.574 0.141 0.148 0.073 -0.048 0.030 0.015 -0.009
0.159 0.148 2.286 -0.033 0.081 0.294 -0.021 0.060
0.080 0.073 -0.033 2.289 -0.117 -0.021 0.285 -0.080
-0.054 -0.048 0.081 -0.117 2.450 0.059 -0.081 0.403
0.065 0.030 0.294 -0.021 0.059 0.043 -0.006 0.017
0.032 0.015 -0.021 0.285 -0.081 -0.006 0.041 -0.022
-0.021 -0.009 0.060 -0.080 0.403 0.017 -0.022 0.074
------------------------ 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 47.15227 1358.64987 -273.08391 -92.41731 -123.17360 -679.69494
Hartree 800.66298 1722.04925 573.93309 -53.30257 -80.58962 -473.24140
E(xc) -204.31572 -203.29744 -204.61050 -0.03017 -0.21661 -0.65246
Local -1434.10138 -3622.13544 -897.48811 139.84200 198.99672 1136.34033
n-local 13.46494 15.78693 15.18162 -2.61645 0.64072 2.78133
augment 8.04094 5.70143 8.27053 0.79683 0.15683 0.35734
Kinetic 759.85412 711.29808 768.48199 8.49076 4.44786 12.61282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7087917 -4.4142553 -1.7822292 0.7630837 0.2622944 -1.4969792
in kB -2.7377873 -7.0724197 -2.8554473 1.2225954 0.4202422 -2.3984262
external PRESSURE = -4.2218848 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
-----------------------------------------------------------------------------------------------
-.557E+02 0.199E+03 0.694E+02 0.619E+02 -.217E+03 -.786E+02 -.607E+01 0.185E+02 0.911E+01 0.272E-03 -.313E-03 -.572E-03
-.994E+02 -.389E+02 0.128E+03 0.933E+02 0.417E+02 -.136E+03 0.610E+01 -.267E+01 0.812E+01 -.113E-03 0.362E-03 -.491E-03
0.640E+02 0.697E+02 -.191E+03 -.566E+02 -.780E+02 0.208E+03 -.739E+01 0.840E+01 -.171E+02 -.332E-03 0.395E-03 -.623E-03
0.101E+03 -.103E+03 0.259E+02 -.906E+02 0.831E+02 -.430E+02 -.105E+02 0.201E+02 0.173E+02 0.309E-03 -.477E-03 -.387E-03
0.118E+03 0.148E+03 -.127E+02 -.120E+03 -.151E+03 0.113E+02 0.181E+01 0.250E+01 0.126E+01 -.286E-03 -.639E-03 -.494E-03
-.175E+03 0.639E+02 0.446E+02 0.178E+03 -.640E+02 -.455E+02 -.329E+01 0.313E+00 0.662E+00 -.120E-03 0.108E-02 -.513E-03
0.996E+02 -.802E+02 -.143E+03 -.102E+03 0.814E+02 0.146E+03 0.213E+01 -.859E+00 -.327E+01 -.870E-04 0.933E-03 -.309E-03
-.548E+02 -.145E+03 0.619E+02 0.624E+02 0.152E+03 -.658E+02 -.763E+01 -.783E+01 0.374E+01 0.562E-04 -.901E-03 -.140E-03
0.108E+02 0.425E+02 -.276E+02 -.109E+02 -.453E+02 0.296E+02 0.683E-01 0.269E+01 -.184E+01 -.187E-04 -.924E-04 -.365E-04
0.460E+02 0.162E+02 0.275E+02 -.487E+02 -.161E+02 -.296E+02 0.252E+01 -.110E+00 0.200E+01 -.423E-04 -.264E-04 -.703E-04
-.310E+02 0.205E+02 0.418E+02 0.322E+02 -.216E+02 -.444E+02 -.120E+01 0.111E+01 0.269E+01 0.301E-04 -.129E-04 -.712E-04
-.463E+02 0.774E+01 -.272E+02 0.482E+02 -.771E+01 0.293E+02 -.206E+01 0.912E-01 -.225E+01 0.517E-04 0.220E-04 -.342E-04
0.517E+02 -.129E+02 -.140E+02 -.550E+02 0.134E+02 0.142E+02 0.317E+01 -.546E+00 0.116E+00 -.298E-04 0.184E-04 -.608E-05
-.105E+02 -.241E+02 -.484E+02 0.120E+02 0.254E+02 0.510E+02 -.160E+01 -.137E+01 -.249E+01 0.163E-04 0.768E-04 0.346E-04
0.939E+01 -.439E+02 0.146E+02 -.105E+02 0.457E+02 -.147E+02 0.114E+01 -.209E+01 0.116E+00 0.309E-04 0.210E-04 -.343E-04
-.110E+02 -.221E+02 0.466E+02 0.118E+02 0.227E+02 -.498E+02 -.390E+00 -.537E+00 0.302E+01 0.470E-04 -.196E-04 -.577E-05
-.382E+02 -.293E+02 -.215E+02 0.405E+02 0.303E+02 0.236E+02 -.203E+01 -.103E+01 -.211E+01 -.300E-04 -.123E-04 -.657E-04
0.442E+02 -.972E+02 0.512E+01 -.465E+02 0.105E+03 -.595E+01 0.211E+01 -.745E+01 0.827E+00 0.939E-04 -.247E-03 -.305E-05
-----------------------------------------------------------------------------------------------
0.231E+02 -.292E+02 -.199E+02 -.497E-13 -.284E-13 -.382E-13 -.231E+02 0.291E+02 0.199E+02 -.152E-03 0.170E-03 -.382E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70472 2.27029 4.90939 0.092492 -0.031607 -0.100934
5.31768 4.81830 4.22062 -0.000387 0.114353 0.174109
3.25249 3.56195 6.72933 -0.044318 0.076805 0.115994
3.37371 5.95098 5.39102 -0.108468 0.005758 0.224929
3.31138 2.23305 5.74677 0.053937 -0.010652 -0.142584
5.91134 3.32333 4.48413 0.022038 0.192729 -0.172158
2.87279 5.13207 6.80164 -0.091418 0.323263 -0.059309
5.04678 6.50558 4.28173 -0.019092 -0.136636 -0.097351
3.27404 1.02119 6.58808 0.012312 -0.089272 0.153001
2.14739 2.28959 4.83523 -0.132379 -0.011844 -0.135943
6.48885 2.79376 3.21434 0.000858 0.018705 0.085723
6.92412 3.29095 5.59488 -0.116273 0.127302 -0.133443
1.40969 5.38539 6.76924 -0.078598 -0.100953 0.243185
3.59080 5.75730 7.93811 -0.064020 -0.060430 0.107417
4.09029 7.76615 4.36457 0.042530 -0.282279 0.009772
5.26745 6.75160 2.83602 0.362689 -0.004672 -0.242151
6.02938 6.97898 5.28929 0.221814 -0.013368 -0.028811
3.08796 6.89472 5.31620 -0.153717 -0.117201 -0.001447
-----------------------------------------------------------------------------------
total drift: -0.008844 -0.014560 -0.003395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1960824285 eV
energy without entropy= -89.2079350679 energy(sigma->0) = -89.20003331
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.973 0.005 4.216
2 1.233 2.966 0.004 4.203
3 1.236 2.979 0.005 4.221
4 1.251 2.948 0.009 4.209
5 0.675 0.967 0.310 1.953
6 0.667 0.948 0.308 1.923
7 0.679 0.958 0.289 1.925
8 0.661 0.897 0.220 1.777
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 9.15 15.65 1.15 25.95
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.972
User time (sec): 159.100
System time (sec): 0.872
Elapsed time (sec): 160.112
Maximum memory used (kb): 887028.
Average memory used (kb): N/A
Minor page faults: 144710
Major page faults: 0
Voluntary context switches: 3124