iterations/neb0_image01_iter135_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:46:49
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 0.467 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.329 0.379 0.663- 5 1.64 7 1.65
4 0.268 0.644 0.625- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.639 0.369- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.212 0.260 0.468- 5 1.49
11 0.670 0.254 0.326- 6 1.49
12 0.683 0.361 0.549- 6 1.49
13 0.115 0.492 0.749- 7 1.49
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.335- 8 1.49
16 0.627 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.352 0.691 0.613- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466944700 0.246414250 0.474863520
0.554178700 0.475945280 0.361554220
0.329359400 0.379026300 0.663370000
0.267779420 0.643690850 0.624663190
0.327736590 0.250112200 0.562167880
0.598544450 0.333194420 0.429026110
0.260587040 0.514351140 0.727205510
0.533448620 0.638853930 0.369473860
0.321882370 0.125623870 0.643322230
0.212342040 0.259848990 0.468460130
0.669761110 0.253561770 0.325766730
0.683278450 0.360574470 0.548585840
0.115259750 0.491647030 0.748897340
0.334954400 0.542031530 0.853129750
0.392433980 0.672718940 0.335116360
0.626648940 0.705296620 0.274284750
0.562867690 0.688675510 0.508073270
0.352078450 0.690950830 0.613097280
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)
0.46694470 0.24641425 0.47486352
0.55417870 0.47594528 0.36155422
0.32935940 0.37902630 0.66337000
0.26777942 0.64369085 0.62466319
0.32773659 0.25011220 0.56216788
0.59854445 0.33319442 0.42902611
0.26058704 0.51435114 0.72720551
0.53344862 0.63885393 0.36947386
0.32188237 0.12562387 0.64332223
0.21234204 0.25984899 0.46846013
0.66976111 0.25356177 0.32576673
0.68327845 0.36057447 0.54858584
0.11525975 0.49164703 0.74889734
0.33495440 0.54203153 0.85312975
0.39243398 0.67271894 0.33511636
0.62664894 0.70529662 0.27428475
0.56286769 0.68867551 0.50807327
0.35207845 0.69095083 0.61309728
position of ions in cartesian coordinates (Angst):
4.66944700 2.46414250 4.74863520
5.54178700 4.75945280 3.61554220
3.29359400 3.79026300 6.63370000
2.67779420 6.43690850 6.24663190
3.27736590 2.50112200 5.62167880
5.98544450 3.33194420 4.29026110
2.60587040 5.14351140 7.27205510
5.33448620 6.38853930 3.69473860
3.21882370 1.25623870 6.43322230
2.12342040 2.59848990 4.68460130
6.69761110 2.53561770 3.25766730
6.83278450 3.60574470 5.48585840
1.15259750 4.91647030 7.48897340
3.34954400 5.42031530 8.53129750
3.92433980 6.72718940 3.35116360
6.26648940 7.05296620 2.74284750
5.62867690 6.88675510 5.08073270
3.52078450 6.90950830 6.13097280
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3660697E+03 (-0.1429751E+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 = 858.38669793
-Hartree energ DENC = -2653.03787976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00385811
eigenvalues EBANDS = -271.85650079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.06972431 eV
energy without entropy = 366.07358241 energy(sigma->0) = 366.07101034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627576E+03 (-0.3496172E+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 = 858.38669793
-Hartree energ DENC = -2653.03787976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00307110
eigenvalues EBANDS = -634.62105854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31209576 eV
energy without entropy = 3.30902466 energy(sigma->0) = 3.31107206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9900879E+02 (-0.9866531E+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 = 858.38669793
-Hartree energ DENC = -2653.03787976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02082038
eigenvalues EBANDS = -733.64759661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69669303 eV
energy without entropy = -95.71751341 energy(sigma->0) = -95.70363315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4513296E+01 (-0.4503173E+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 = 858.38669793
-Hartree energ DENC = -2653.03787976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02790005
eigenvalues EBANDS = -738.16797260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20998934 eV
energy without entropy = -100.23788939 energy(sigma->0) = -100.21928936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8998921E-01 (-0.8994193E-01)
number of electron 49.9999902 magnetization
augmentation part 2.6724486 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2653.03787976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02743800
eigenvalues EBANDS = -738.25749976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29997855 eV
energy without entropy = -100.32741655 energy(sigma->0) = -100.30912455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8618586E+01 (-0.3112316E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1085008 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2755.97728917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62012716
PAW double counting = 3104.82321304 -3043.23710915
entropy T*S EENTRO = 0.01976200
eigenvalues EBANDS = -631.95194568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68139268 eV
energy without entropy = -91.70115468 energy(sigma->0) = -91.68798001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8043321E+00 (-0.1826093E+00)
number of electron 49.9999920 magnetization
augmentation part 2.0224256 magnetization
Broyden mixing:
rms(total) = 0.48397E+00 rms(broyden)= 0.48390E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1395 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2781.97202670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69884572
PAW double counting = 4724.07059836 -4662.59342307
entropy T*S EENTRO = 0.01792392
eigenvalues EBANDS = -607.12082795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87706060 eV
energy without entropy = -90.89498452 energy(sigma->0) = -90.88303524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3779447E+00 (-0.5560063E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0455613 magnetization
Broyden mixing:
rms(total) = 0.16715E+00 rms(broyden)= 0.16714E+00
rms(prec ) = 0.22689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2070 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2796.91793431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93986368
PAW double counting = 5441.88157720 -5380.40662348
entropy T*S EENTRO = 0.01714942
eigenvalues EBANDS = -593.03499754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49911590 eV
energy without entropy = -90.51626532 energy(sigma->0) = -90.50483237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8339325E-01 (-0.1355883E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0486278 magnetization
Broyden mixing:
rms(total) = 0.42465E-01 rms(broyden)= 0.42442E-01
rms(prec ) = 0.83955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.3768 1.1068 1.1068 1.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2812.85340440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96936690
PAW double counting = 5750.61417790 -5689.19551795
entropy T*S EENTRO = 0.01674857
eigenvalues EBANDS = -577.98894280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41572265 eV
energy without entropy = -90.43247122 energy(sigma->0) = -90.42130550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4973378E-02 (-0.4531427E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0377542 magnetization
Broyden mixing:
rms(total) = 0.31444E-01 rms(broyden)= 0.31431E-01
rms(prec ) = 0.53231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.2934 2.2934 0.9125 1.1186 1.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2821.52994963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33506657
PAW double counting = 5785.84844827 -5724.44387301
entropy T*S EENTRO = 0.01640792
eigenvalues EBANDS = -569.65869851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41074927 eV
energy without entropy = -90.42715719 energy(sigma->0) = -90.41621858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3926861E-02 (-0.6591672E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0400549 magnetization
Broyden mixing:
rms(total) = 0.13643E-01 rms(broyden)= 0.13641E-01
rms(prec ) = 0.31718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6795 1.9398 1.0277 1.1843 1.2384 1.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2822.49248623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28486989
PAW double counting = 5733.33771366 -5671.90053962
entropy T*S EENTRO = 0.01624780
eigenvalues EBANDS = -568.68233075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41467613 eV
energy without entropy = -90.43092393 energy(sigma->0) = -90.42009206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3615748E-02 (-0.6953531E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0446077 magnetization
Broyden mixing:
rms(total) = 0.12971E-01 rms(broyden)= 0.12960E-01
rms(prec ) = 0.22850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.6562 2.5604 0.9514 1.1226 1.1226 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2824.84383780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35341775
PAW double counting = 5731.39325876 -5669.94286401
entropy T*S EENTRO = 0.01605199
eigenvalues EBANDS = -566.41616769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41829188 eV
energy without entropy = -90.43434387 energy(sigma->0) = -90.42364254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2573622E-02 (-0.1511125E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0431936 magnetization
Broyden mixing:
rms(total) = 0.74168E-02 rms(broyden)= 0.74156E-02
rms(prec ) = 0.14404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
3.3372 2.5395 2.0364 0.9283 1.0893 1.0893 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2825.72597895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34314338
PAW double counting = 5713.76645247 -5652.31450919
entropy T*S EENTRO = 0.01604709
eigenvalues EBANDS = -565.52786942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42086550 eV
energy without entropy = -90.43691259 energy(sigma->0) = -90.42621453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2961000E-02 (-0.1354733E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0418293 magnetization
Broyden mixing:
rms(total) = 0.58820E-02 rms(broyden)= 0.58786E-02
rms(prec ) = 0.92262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.3977 2.4951 2.3446 1.1421 1.1421 1.0690 0.8989 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.12794280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37662901
PAW double counting = 5723.13170040 -5661.68037379
entropy T*S EENTRO = 0.01596851
eigenvalues EBANDS = -564.16165695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42382650 eV
energy without entropy = -90.43979501 energy(sigma->0) = -90.42914934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1974460E-02 (-0.3725301E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0407397 magnetization
Broyden mixing:
rms(total) = 0.47153E-02 rms(broyden)= 0.47140E-02
rms(prec ) = 0.68621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
5.0932 2.6367 2.3884 1.0746 1.0746 1.4035 1.0688 1.0688 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.65754170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39124555
PAW double counting = 5728.01355325 -5666.56522408
entropy T*S EENTRO = 0.01590902
eigenvalues EBANDS = -563.64559212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42580096 eV
energy without entropy = -90.44170998 energy(sigma->0) = -90.43110397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1365779E-02 (-0.7918469E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0426962 magnetization
Broyden mixing:
rms(total) = 0.34337E-02 rms(broyden)= 0.34290E-02
rms(prec ) = 0.48039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
6.0008 3.0254 2.5919 1.8238 1.0213 1.0213 1.1391 1.1391 1.0821 0.9530
0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.59452363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37728731
PAW double counting = 5722.62143435 -5661.16859767
entropy T*S EENTRO = 0.01589224
eigenvalues EBANDS = -563.70050847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42716674 eV
energy without entropy = -90.44305898 energy(sigma->0) = -90.43246415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.7685733E-03 (-0.1379740E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0427510 magnetization
Broyden mixing:
rms(total) = 0.24761E-02 rms(broyden)= 0.24758E-02
rms(prec ) = 0.31339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
6.5207 3.0760 2.4386 2.2072 1.0298 1.0298 1.1365 1.1365 0.8751 1.0205
1.0205 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.64123703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37564320
PAW double counting = 5724.02490566 -5662.57220146
entropy T*S EENTRO = 0.01590742
eigenvalues EBANDS = -563.65280223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42793531 eV
energy without entropy = -90.44384273 energy(sigma->0) = -90.43323779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2374601E-03 (-0.7718769E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0425590 magnetization
Broyden mixing:
rms(total) = 0.11104E-02 rms(broyden)= 0.11094E-02
rms(prec ) = 0.14744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
6.8826 3.4532 2.5181 2.5181 1.6994 1.0460 1.0460 1.1549 1.1549 1.0295
1.0295 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.59741940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37272597
PAW double counting = 5724.11741088 -5662.66438479
entropy T*S EENTRO = 0.01590037
eigenvalues EBANDS = -563.69425492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42817277 eV
energy without entropy = -90.44407314 energy(sigma->0) = -90.43347290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1832025E-03 (-0.4763734E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0420384 magnetization
Broyden mixing:
rms(total) = 0.69659E-03 rms(broyden)= 0.69568E-03
rms(prec ) = 0.88778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.2630 4.0702 2.6563 2.2641 1.7279 1.0290 1.0290 1.1129 1.1129 1.0879
1.0879 0.9750 0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.63240100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37532024
PAW double counting = 5726.45236300 -5665.00009828
entropy T*S EENTRO = 0.01588971
eigenvalues EBANDS = -563.66127876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42835598 eV
energy without entropy = -90.44424569 energy(sigma->0) = -90.43365255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1844840E-04 (-0.3448105E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0420387 magnetization
Broyden mixing:
rms(total) = 0.69343E-03 rms(broyden)= 0.69335E-03
rms(prec ) = 0.85334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
7.4908 4.1149 2.5786 2.1676 2.1676 1.0688 1.0688 1.1903 1.1903 1.1992
1.1992 1.0183 0.9029 0.9029 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.63185784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37527643
PAW double counting = 5726.31974812 -5664.86751930
entropy T*S EENTRO = 0.01589553
eigenvalues EBANDS = -563.66176649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42837442 eV
energy without entropy = -90.44426996 energy(sigma->0) = -90.43367293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4028194E-04 (-0.7074412E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0420884 magnetization
Broyden mixing:
rms(total) = 0.47872E-03 rms(broyden)= 0.47861E-03
rms(prec ) = 0.61114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
7.6587 4.5683 2.7493 2.7493 2.1662 1.4988 1.0364 1.0364 1.0956 1.0956
1.1066 1.1066 0.9189 0.9189 0.8951 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.62442099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37520684
PAW double counting = 5725.30138801 -5663.84923722
entropy T*S EENTRO = 0.01590097
eigenvalues EBANDS = -563.66910144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42841471 eV
energy without entropy = -90.44431567 energy(sigma->0) = -90.43371503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1080721E-04 (-0.4345897E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0421644 magnetization
Broyden mixing:
rms(total) = 0.22755E-03 rms(broyden)= 0.22735E-03
rms(prec ) = 0.28423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.6948 4.6965 2.7585 2.7585 2.1024 1.6572 1.0826 1.0826 1.0645 1.0645
1.1182 1.1182 0.9775 0.9775 0.8941 0.8941 0.7849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.61327325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37458984
PAW double counting = 5724.87323522 -5663.42092410
entropy T*S EENTRO = 0.01589586
eigenvalues EBANDS = -563.67979822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42842551 eV
energy without entropy = -90.44432138 energy(sigma->0) = -90.43372413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1698672E-05 (-0.2302790E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0421644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.38669793
-Hartree energ DENC = -2827.61103157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37439650
PAW double counting = 5724.96716912 -5663.51480113
entropy T*S EENTRO = 0.01589240
eigenvalues EBANDS = -563.68190165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42842721 eV
energy without entropy = -90.44431961 energy(sigma->0) = -90.43372468
--------------------------------------------------------------------------------------------------------
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 -79.6607 2 -79.7310 3 -79.6716 4 -79.6189 5 -93.1133
6 -93.1127 7 -92.9814 8 -92.8705 9 -39.6514 10 -39.6463
11 -39.6561 12 -39.6327 13 -39.6255 14 -39.5951 15 -39.7679
16 -39.7992 17 -39.9091 18 -43.8900
E-fermi : -5.7945 XC(G=0): -2.6550 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2012 2.00000
2 -24.0046 2.00000
3 -23.6790 2.00000
4 -23.3378 2.00000
5 -14.0954 2.00000
6 -13.4427 2.00000
7 -12.6280 2.00000
8 -11.5963 2.00000
9 -10.5846 2.00000
10 -9.7558 2.00000
11 -9.4516 2.00000
12 -9.2864 2.00000
13 -9.0180 2.00000
14 -8.6087 2.00000
15 -8.4618 2.00000
16 -8.2150 2.00000
17 -7.9119 2.00000
18 -7.7273 2.00000
19 -7.1194 2.00000
20 -6.9246 2.00000
21 -6.7147 2.00000
22 -6.5628 2.00000
23 -6.3364 2.00086
24 -6.2080 2.01278
25 -5.9575 1.98762
26 -0.0029 0.00000
27 0.0279 0.00000
28 0.5440 0.00000
29 0.6394 0.00000
30 0.7236 0.00000
31 1.1152 0.00000
32 1.3725 0.00000
33 1.4984 0.00000
34 1.6327 0.00000
35 1.6677 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2017 2.00000
2 -24.0052 2.00000
3 -23.6795 2.00000
4 -23.3383 2.00000
5 -14.0956 2.00000
6 -13.4430 2.00000
7 -12.6285 2.00000
8 -11.5967 2.00000
9 -10.5842 2.00000
10 -9.7556 2.00000
11 -9.4540 2.00000
12 -9.2870 2.00000
13 -9.0179 2.00000
14 -8.6092 2.00000
15 -8.4617 2.00000
16 -8.2148 2.00000
17 -7.9131 2.00000
18 -7.7279 2.00000
19 -7.1219 2.00000
20 -6.9263 2.00000
21 -6.7154 2.00000
22 -6.5637 2.00000
23 -6.3388 2.00082
24 -6.2032 2.01386
25 -5.9620 1.99803
26 0.0182 0.00000
27 0.1432 0.00000
28 0.5704 0.00000
29 0.6666 0.00000
30 0.7657 0.00000
31 0.9291 0.00000
32 1.2638 0.00000
33 1.4330 0.00000
34 1.6366 0.00000
35 1.6911 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2017 2.00000
2 -24.0052 2.00000
3 -23.6794 2.00000
4 -23.3383 2.00000
5 -14.0952 2.00000
6 -13.4428 2.00000
7 -12.6298 2.00000
8 -11.5970 2.00000
9 -10.5823 2.00000
10 -9.7563 2.00000
11 -9.4520 2.00000
12 -9.2882 2.00000
13 -9.0177 2.00000
14 -8.6078 2.00000
15 -8.4657 2.00000
16 -8.2170 2.00000
17 -7.9155 2.00000
18 -7.7273 2.00000
19 -7.1185 2.00000
20 -6.9263 2.00000
21 -6.7172 2.00000
22 -6.5634 2.00000
23 -6.3331 2.00094
24 -6.2088 2.01261
25 -5.9523 1.97419
26 0.0207 0.00000
27 0.0357 0.00000
28 0.4999 0.00000
29 0.6645 0.00000
30 0.9456 0.00000
31 0.9769 0.00000
32 1.1044 0.00000
33 1.4509 0.00000
34 1.5586 0.00000
35 1.7080 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0051 2.00000
3 -23.6794 2.00000
4 -23.3382 2.00000
5 -14.0957 2.00000
6 -13.4428 2.00000
7 -12.6285 2.00000
8 -11.5971 2.00000
9 -10.5844 2.00000
10 -9.7564 2.00000
11 -9.4530 2.00000
12 -9.2874 2.00000
13 -9.0171 2.00000
14 -8.6079 2.00000
15 -8.4623 2.00000
16 -8.2163 2.00000
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18 -7.7280 2.00000
19 -7.1209 2.00000
20 -6.9233 2.00000
21 -6.7155 2.00000
22 -6.5631 2.00000
23 -6.3387 2.00082
24 -6.2094 2.01248
25 -5.9585 1.99003
26 0.0169 0.00000
27 0.1552 0.00000
28 0.4687 0.00000
29 0.6899 0.00000
30 0.7716 0.00000
31 1.0041 0.00000
32 1.2052 0.00000
33 1.4143 0.00000
34 1.5772 0.00000
35 1.6900 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0052 2.00000
3 -23.6795 2.00000
4 -23.3382 2.00000
5 -14.0952 2.00000
6 -13.4428 2.00000
7 -12.6299 2.00000
8 -11.5967 2.00000
9 -10.5816 2.00000
10 -9.7557 2.00000
11 -9.4540 2.00000
12 -9.2883 2.00000
13 -9.0171 2.00000
14 -8.6077 2.00000
15 -8.4653 2.00000
16 -8.2162 2.00000
17 -7.9160 2.00000
18 -7.7272 2.00000
19 -7.1204 2.00000
20 -6.9270 2.00000
21 -6.7169 2.00000
22 -6.5637 2.00000
23 -6.3348 2.00090
24 -6.2031 2.01388
25 -5.9560 1.98385
26 0.0315 0.00000
27 0.1215 0.00000
28 0.5876 0.00000
29 0.7121 0.00000
30 0.8427 0.00000
31 1.0225 0.00000
32 1.1980 0.00000
33 1.2800 0.00000
34 1.5110 0.00000
35 1.5497 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2017 2.00000
2 -24.0051 2.00000
3 -23.6794 2.00000
4 -23.3384 2.00000
5 -14.0953 2.00000
6 -13.4425 2.00000
7 -12.6300 2.00000
8 -11.5971 2.00000
9 -10.5819 2.00000
10 -9.7566 2.00000
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12 -9.2888 2.00000
13 -9.0163 2.00000
14 -8.6065 2.00000
15 -8.4659 2.00000
16 -8.2177 2.00000
17 -7.9160 2.00000
18 -7.7275 2.00000
19 -7.1191 2.00000
20 -6.9242 2.00000
21 -6.7172 2.00000
22 -6.5630 2.00000
23 -6.3346 2.00090
24 -6.2093 2.01249
25 -5.9520 1.97362
26 0.0634 0.00000
27 0.1074 0.00000
28 0.5039 0.00000
29 0.6994 0.00000
30 0.8225 0.00000
31 1.0223 0.00000
32 1.1326 0.00000
33 1.3153 0.00000
34 1.4755 0.00000
35 1.7406 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0051 2.00000
3 -23.6794 2.00000
4 -23.3383 2.00000
5 -14.0957 2.00000
6 -13.4427 2.00000
7 -12.6287 2.00000
8 -11.5968 2.00000
9 -10.5837 2.00000
10 -9.7558 2.00000
11 -9.4548 2.00000
12 -9.2877 2.00000
13 -9.0165 2.00000
14 -8.6077 2.00000
15 -8.4619 2.00000
16 -8.2156 2.00000
17 -7.9136 2.00000
18 -7.7280 2.00000
19 -7.1228 2.00000
20 -6.9242 2.00000
21 -6.7151 2.00000
22 -6.5634 2.00000
23 -6.3403 2.00078
24 -6.2037 2.01375
25 -5.9620 1.99796
26 0.0292 0.00000
27 0.2422 0.00000
28 0.6072 0.00000
29 0.6728 0.00000
30 0.8186 0.00000
31 0.9762 0.00000
32 1.1976 0.00000
33 1.2752 0.00000
34 1.4196 0.00000
35 1.5644 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2013 2.00000
2 -24.0048 2.00000
3 -23.6790 2.00000
4 -23.3379 2.00000
5 -14.0951 2.00000
6 -13.4423 2.00000
7 -12.6297 2.00000
8 -11.5965 2.00000
9 -10.5810 2.00000
10 -9.7556 2.00000
11 -9.4545 2.00000
12 -9.2886 2.00000
13 -9.0153 2.00000
14 -8.6058 2.00000
15 -8.4650 2.00000
16 -8.2166 2.00000
17 -7.9161 2.00000
18 -7.7269 2.00000
19 -7.1206 2.00000
20 -6.9244 2.00000
21 -6.7163 2.00000
22 -6.5630 2.00000
23 -6.3357 2.00088
24 -6.2031 2.01388
25 -5.9553 1.98206
26 0.0721 0.00000
27 0.1822 0.00000
28 0.5810 0.00000
29 0.6519 0.00000
30 0.9401 0.00000
31 1.0959 0.00000
32 1.1561 0.00000
33 1.2959 0.00000
34 1.4677 0.00000
35 1.5510 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
13.675 -16.756 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.756 20.560 0.055 0.025 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.242 0.013 -0.037 12.651 -0.017 0.050
-0.020 0.025 0.013 -10.246 0.062 -0.017 12.656 -0.083
0.004 -0.005 -0.037 0.062 -10.340 0.050 -0.083 12.782
0.054 -0.069 12.651 -0.017 0.050 -15.545 0.023 -0.067
0.025 -0.032 -0.017 12.656 -0.083 0.023 -15.552 0.111
-0.005 0.006 0.050 -0.083 12.782 -0.067 0.111 -15.721
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.151 0.068 -0.011 0.061 0.027 -0.005
0.574 0.140 0.140 0.064 -0.011 0.028 0.013 -0.002
0.151 0.140 2.268 -0.024 0.074 0.279 -0.017 0.051
0.068 0.064 -0.024 2.290 -0.124 -0.017 0.287 -0.085
-0.011 -0.011 0.074 -0.124 2.463 0.051 -0.085 0.413
0.061 0.028 0.279 -0.017 0.051 0.039 -0.005 0.014
0.027 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.413 0.014 -0.024 0.077
------------------------ 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 5.41340 944.79735 -91.82608 -57.94239 -42.89304 -591.68518
Hartree 733.73550 1376.34635 717.54277 -57.79449 -20.69043 -425.15548
E(xc) -204.11088 -203.50530 -204.42953 0.06030 -0.03764 -0.33639
Local -1314.13694 -2875.96483 -1221.74310 122.98369 60.37313 1003.01767
n-local 17.08329 16.45925 15.97459 0.50486 -0.61859 -0.20584
augment 6.92344 6.58303 8.26303 -0.56988 0.25695 0.55344
Kinetic 744.33619 724.72093 765.71082 -7.23338 3.57901 13.72649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2229322 -3.0301626 -2.9744457 0.0087042 -0.0306078 -0.0852916
in kB -5.1637089 -4.8548579 -4.7655894 0.0139456 -0.0490392 -0.1366522
external PRESSURE = -4.9280521 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.589E+02 0.322E+02 -.197E+03 -.670E+02 -.151E+01 0.176E+02 0.809E+01 -.253E-03 -.297E-03 0.344E-03
-.575E+02 -.406E+02 0.137E+03 0.530E+02 0.360E+02 -.153E+03 0.452E+01 0.462E+01 0.153E+02 0.266E-03 0.171E-03 -.317E-03
0.132E+02 0.488E+02 -.126E+03 0.410E+00 -.495E+02 0.134E+03 -.136E+02 0.781E+00 -.802E+01 -.391E-03 -.292E-03 0.949E-04
0.108E+03 -.160E+03 0.212E+02 -.142E+03 0.166E+03 -.366E+02 0.339E+02 -.613E+01 0.154E+02 -.799E-03 0.626E-03 0.192E-03
0.114E+03 0.133E+03 -.183E+00 -.117E+03 -.135E+03 0.388E-02 0.282E+01 0.210E+01 0.146E+00 -.466E-03 -.350E-03 0.300E-03
-.160E+03 0.646E+02 0.178E+02 0.164E+03 -.656E+02 -.171E+02 -.352E+01 0.950E+00 -.725E+00 0.594E-03 -.580E-03 0.279E-03
0.805E+02 -.256E+02 -.146E+03 -.819E+02 0.269E+02 0.148E+03 0.144E+01 -.137E+01 -.288E+01 -.256E-03 0.672E-03 -.802E-04
-.197E+02 -.144E+03 0.420E+02 0.191E+02 0.148E+03 -.422E+02 0.542E+00 -.326E+01 0.150E+00 -.123E-03 0.101E-02 -.195E-04
0.109E+02 0.431E+02 -.247E+02 -.110E+02 -.458E+02 0.264E+02 0.124E+00 0.266E+01 -.174E+01 -.593E-04 -.641E-04 0.362E-04
0.441E+02 0.127E+02 0.283E+02 -.465E+02 -.125E+02 -.302E+02 0.244E+01 -.203E+00 0.200E+01 -.309E-04 -.422E-04 0.802E-04
-.330E+02 0.282E+02 0.322E+02 0.346E+02 -.299E+02 -.344E+02 -.153E+01 0.172E+01 0.224E+01 0.621E-04 -.865E-04 -.388E-04
-.418E+02 0.621E+00 -.315E+02 0.436E+02 -.562E-01 0.340E+02 -.178E+01 -.568E+00 -.253E+01 0.776E-04 -.214E-04 0.758E-04
0.479E+02 0.288E+01 -.201E+02 -.510E+02 -.334E+01 0.205E+02 0.312E+01 0.466E+00 -.467E+00 -.845E-05 0.348E-04 0.184E-04
-.121E+02 -.116E+02 -.465E+02 0.137E+02 0.122E+02 0.492E+02 -.157E+01 -.578E+00 -.268E+01 -.243E-04 0.541E-04 0.356E-04
0.299E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.298E+01 -.702E+00 0.721E+00 0.816E-05 0.867E-04 -.284E-05
-.254E+02 -.269E+02 0.275E+02 0.274E+02 0.283E+02 -.295E+02 -.196E+01 -.140E+01 0.201E+01 -.181E-04 0.800E-04 -.284E-04
-.202E+02 -.288E+02 -.246E+02 0.208E+02 0.298E+02 0.273E+02 -.664E+00 -.100E+01 -.273E+01 -.277E-04 0.911E-04 0.290E-04
-.669E+02 -.640E+02 0.513E+01 0.738E+02 0.681E+02 -.623E+01 -.699E+01 -.416E+01 0.114E+01 -.424E-03 -.122E-03 0.917E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.115E+02 -.254E+02 0.426E-13 0.284E-13 0.444E-13 0.187E+02 0.115E+02 0.253E+02 -.187E-02 0.974E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66945 2.46414 4.74864 -0.041760 -0.005831 -0.001155
5.54179 4.75945 3.61554 0.004840 0.001093 -0.025758
3.29359 3.79026 6.63370 -0.027263 0.054477 0.048643
2.67779 6.43691 6.24663 0.057996 0.053061 -0.015281
3.27737 2.50112 5.62168 0.044343 -0.019781 -0.032325
5.98544 3.33194 4.29026 -0.005725 -0.005810 -0.003876
2.60587 5.14351 7.27206 0.010126 -0.001434 -0.003514
5.33449 6.38854 3.69474 -0.012683 0.005171 -0.014472
3.21882 1.25624 6.43322 0.001476 -0.004120 -0.008400
2.12342 2.59849 4.68460 -0.000515 0.000125 -0.001417
6.69761 2.53562 3.25767 -0.008429 0.012206 0.028867
6.83278 3.60574 5.48586 0.017824 -0.003495 -0.005309
1.15260 4.91647 7.48897 0.025718 -0.002556 -0.003097
3.34954 5.42032 8.53130 -0.009934 0.005415 0.020861
3.92434 6.72719 3.35116 0.021880 -0.004837 -0.009954
6.26649 7.05297 2.74285 0.021554 0.014413 -0.008198
5.62868 6.88676 5.08073 -0.027723 -0.013123 -0.003285
3.52078 6.90951 6.13097 -0.071726 -0.084976 0.037671
-----------------------------------------------------------------------------------
total drift: 0.005566 0.004497 -0.008314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4284272115 eV
energy without entropy= -90.4443196110 energy(sigma->0) = -90.43372468
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.232 2.978 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.308 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.960 0.300 1.934
8 0.686 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
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 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.565
User time (sec): 160.689
System time (sec): 0.876
Elapsed time (sec): 161.713
Maximum memory used (kb): 882944.
Average memory used (kb): N/A
Minor page faults: 141182
Major page faults: 0
Voluntary context switches: 5609