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 2024.08.20 00:43:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.395 0.458 0.479- 3 1.66 2 1.67 7 1.85 5 1.87
2 0.467 0.493 0.521- 4 1.42 1 1.67
3 0.382 0.351 0.502- 6 1.42 1 1.66
4 0.530 0.454 0.501- 10 1.10 8 1.10 9 1.11 2 1.42
5 0.330 0.532 0.531- 13 1.10 12 1.10 11 1.11 1 1.87
6 0.372 0.314 0.588- 14 1.09 16 1.10 15 1.10 3 1.42
7 0.395 0.463 0.356- 19 1.10 18 1.10 17 1.10 1 1.85
8 0.529 0.381 0.508- 4 1.10
9 0.546 0.471 0.432- 4 1.11
10 0.568 0.482 0.548- 4 1.10
11 0.280 0.517 0.504- 5 1.11
12 0.328 0.523 0.604- 5 1.10
13 0.341 0.602 0.517- 5 1.10
14 0.368 0.241 0.581- 6 1.09
15 0.413 0.329 0.633- 6 1.10
16 0.325 0.338 0.618- 6 1.10
17 0.404 0.532 0.334- 7 1.10
18 0.432 0.419 0.325- 7 1.10
19 0.345 0.443 0.330- 7 1.10
20 0.586 0.670 0.493-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.394582850 0.457826280 0.478576530
0.467244630 0.492890030 0.521473980
0.381666480 0.351242080 0.501671840
0.530118220 0.454460070 0.501097200
0.330262580 0.531719980 0.530590640
0.371548070 0.313651810 0.587637130
0.394538130 0.463026190 0.355592210
0.529330090 0.381094080 0.507586840
0.546385800 0.470685300 0.432374690
0.567602040 0.481575060 0.547681550
0.279970320 0.516877850 0.503563780
0.328259820 0.522939290 0.603545780
0.340874230 0.602421590 0.517104380
0.368058550 0.241142880 0.580767340
0.413023890 0.328866000 0.633446900
0.324929520 0.337860010 0.618056440
0.404179020 0.531856450 0.333668990
0.432469580 0.419423270 0.325374980
0.345406950 0.442959590 0.329555670
0.585584280 0.670187270 0.493165970
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.76E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.39458285 0.45782628 0.47857653
0.46724463 0.49289003 0.52147398
0.38166648 0.35124208 0.50167184
0.53011822 0.45446007 0.50109720
0.33026258 0.53171998 0.53059064
0.37154807 0.31365181 0.58763713
0.39453813 0.46302619 0.35559221
0.52933009 0.38109408 0.50758684
0.54638580 0.47068530 0.43237469
0.56760204 0.48157506 0.54768155
0.27997032 0.51687785 0.50356378
0.32825982 0.52293929 0.60354578
0.34087423 0.60242159 0.51710438
0.36805855 0.24114288 0.58076734
0.41302389 0.32886600 0.63344690
0.32492952 0.33786001 0.61805644
0.40417902 0.53185645 0.33366899
0.43246958 0.41942327 0.32537498
0.34540695 0.44295959 0.32955567
0.58558428 0.67018727 0.49316597
position of ions in cartesian coordinates (Angst):
7.89165700 6.86739420 7.17864795
9.34489260 7.39335045 7.82210970
7.63332960 5.26863120 7.52507760
10.60236440 6.81690105 7.51645800
6.60525160 7.97579970 7.95885960
7.43096140 4.70477715 8.81455695
7.89076260 6.94539285 5.33388315
10.58660180 5.71641120 7.61380260
10.92771600 7.06027950 6.48562035
11.35204080 7.22362590 8.21522325
5.59940640 7.75316775 7.55345670
6.56519640 7.84408935 9.05318670
6.81748460 9.03632385 7.75656570
7.36117100 3.61714320 8.71151010
8.26047780 4.93299000 9.50170350
6.49859040 5.06790015 9.27084660
8.08358040 7.97784675 5.00503485
8.64939160 6.29134905 4.88062470
6.90813900 6.64439385 4.94333505
11.71168560 10.05280905 7.39748955
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 254119. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1498
Maximum index for augmentation-charges 1496 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3498625E+03 (-0.9582664E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -3919.57144636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25255820
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.02719655
eigenvalues EBANDS = -282.44833260
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 349.86245869 eV
energy without entropy = 349.83526214 energy(sigma->0) = 349.85339317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2970466E+03 (-0.2876795E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -3919.57144636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25255820
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05636260
eigenvalues EBANDS = -579.41141069
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.81582145 eV
energy without entropy = 52.87218405 energy(sigma->0) = 52.83460898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1477388E+03 (-0.1471433E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -3919.57144636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25255820
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -727.15015999
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.92298421 eV
energy without entropy = -94.86656525 energy(sigma->0) = -94.90417789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1829298E+02 (-0.1826243E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -3919.57144636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25255820
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.44314055
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.21596476 eV
energy without entropy = -113.15954580 energy(sigma->0) = -113.19715844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4800084E+00 (-0.4796398E+00)
number of electron 45.0000016 magnetization
augmentation part 2.1077301 magnetization
Broyden mixing:
rms(total) = 0.19176E+01 rms(broyden)= 0.19158E+01
rms(prec ) = 0.20912E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -3919.57144636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.25255820
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.92314893
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.69597315 eV
energy without entropy = -113.63955419 energy(sigma->0) = -113.67716683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1027153E+02 (-0.2541696E+01)
number of electron 45.0000014 magnetization
augmentation part 1.8144077 magnetization
Broyden mixing:
rms(total) = 0.93932E+00 rms(broyden)= 0.93908E+00
rms(prec ) = 0.99730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
1.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4016.66276866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.69781819
PAW double counting = 2093.32835481 -2082.79498286
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -642.93601975
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.42444040 eV
energy without entropy = -103.36802144 energy(sigma->0) = -103.40563408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1512885E+01 (-0.4051426E+00)
number of electron 45.0000013 magnetization
augmentation part 1.7536534 magnetization
Broyden mixing:
rms(total) = 0.45019E+00 rms(broyden)= 0.45007E+00
rms(prec ) = 0.47742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
1.3476 1.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4066.36470157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.60133326
PAW double counting = 3059.33717443 -3049.00854704
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -594.41997277
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.91155581 eV
energy without entropy = -101.85513685 energy(sigma->0) = -101.89274949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4294285E+00 (-0.5253213E-01)
number of electron 45.0000013 magnetization
augmentation part 1.7723838 magnetization
Broyden mixing:
rms(total) = 0.11115E+00 rms(broyden)= 0.11112E+00
rms(prec ) = 0.13344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
2.3164 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4090.65129215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.03998392
PAW double counting = 3605.64320141 -3595.27786529
entropy T*S EENTRO = -0.05641759
eigenvalues EBANDS = -571.17931446
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.48212732 eV
energy without entropy = -101.42570973 energy(sigma->0) = -101.46332146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8543627E-01 (-0.8670827E-02)
number of electron 45.0000013 magnetization
augmentation part 1.7634846 magnetization
Broyden mixing:
rms(total) = 0.42265E-01 rms(broyden)= 0.42247E-01
rms(prec ) = 0.64549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.2176 1.1075 1.1075 1.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4105.40384216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.75551076
PAW double counting = 3785.25611688 -3774.91420528
entropy T*S EENTRO = -0.04880624
eigenvalues EBANDS = -557.04104184
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39669105 eV
energy without entropy = -101.34788481 energy(sigma->0) = -101.38042230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.2933902E-01 (-0.2832416E-02)
number of electron 45.0000013 magnetization
augmentation part 1.7589772 magnetization
Broyden mixing:
rms(total) = 0.30105E-01 rms(broyden)= 0.30089E-01
rms(prec ) = 0.49397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.1220 2.1220 1.0383 1.3326 1.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4112.21886650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.90402627
PAW double counting = 3776.80202385 -3766.44711924
entropy T*S EENTRO = -0.03424887
eigenvalues EBANDS = -550.37274437
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36735203 eV
energy without entropy = -101.33310316 energy(sigma->0) = -101.35593574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.7496943E-01 (-0.9193400E-01)
number of electron 45.0000008 magnetization
augmentation part 1.6529280 magnetization
Broyden mixing:
rms(total) = 0.51141E+00 rms(broyden)= 0.51020E+00
rms(prec ) = 0.61322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.1044 2.1044 1.0209 1.3194 1.3194 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4119.72837324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.00893502
PAW double counting = 3763.89438919 -3753.51905669
entropy T*S EENTRO = -0.03518696
eigenvalues EBANDS = -543.06260562
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.44232146 eV
energy without entropy = -101.40713450 energy(sigma->0) = -101.43059248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.9491728E-01 (-0.1077340E-01)
number of electron 45.0000010 magnetization
augmentation part 1.7024233 magnetization
Broyden mixing:
rms(total) = 0.27555E+00 rms(broyden)= 0.27541E+00
rms(prec ) = 0.32999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.3202 2.3202 1.2750 1.2750 1.0160 0.5331 0.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4118.38474782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.00205832
PAW double counting = 3761.07009564 -3750.69169204
entropy T*S EENTRO = -0.05490281
eigenvalues EBANDS = -544.28779229
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34740418 eV
energy without entropy = -101.29250137 energy(sigma->0) = -101.32910324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1861774E-01 (-0.9315622E-03)
number of electron 45.0000010 magnetization
augmentation part 1.6951762 magnetization
Broyden mixing:
rms(total) = 0.30967E+00 rms(broyden)= 0.30966E+00
rms(prec ) = 0.37215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.5239 2.5239 1.1274 1.1274 0.8637 0.7970 0.7970 0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4121.24667118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.05376476
PAW double counting = 3760.33430239 -3749.95140270
entropy T*S EENTRO = -0.05535483
eigenvalues EBANDS = -541.50023719
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36602192 eV
energy without entropy = -101.31066709 energy(sigma->0) = -101.34757031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1705729E-01 (-0.2345215E-02)
number of electron 45.0000011 magnetization
augmentation part 1.7135913 magnetization
Broyden mixing:
rms(total) = 0.20410E+00 rms(broyden)= 0.20399E+00
rms(prec ) = 0.24579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.7803 2.7803 1.3699 1.3699 1.2859 1.1079 0.9372 0.3817 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4123.09888238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.09672449
PAW double counting = 3760.25054937 -3749.86688403
entropy T*S EENTRO = -0.05359439
eigenvalues EBANDS = -539.67645452
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34896463 eV
energy without entropy = -101.29537023 energy(sigma->0) = -101.33109983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.1928276E-03 (-0.1525854E-02)
number of electron 45.0000013 magnetization
augmentation part 1.7628739 magnetization
Broyden mixing:
rms(total) = 0.41945E-01 rms(broyden)= 0.38216E-01
rms(prec ) = 0.46591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.9922 2.6427 1.3854 1.2717 1.2717 0.9534 0.8921 0.8921 0.3639 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4124.73246690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11309954
PAW double counting = 3756.47459509 -3746.08679838
entropy T*S EENTRO = -0.03112740
eigenvalues EBANDS = -538.08565058
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34877180 eV
energy without entropy = -101.31764440 energy(sigma->0) = -101.33839600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1333840E-01 (-0.1494117E-03)
number of electron 45.0000013 magnetization
augmentation part 1.7594267 magnetization
Broyden mixing:
rms(total) = 0.17076E-01 rms(broyden)= 0.16965E-01
rms(prec ) = 0.21179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
3.8055 2.5662 1.8104 1.8104 1.1022 1.1022 1.2330 0.9173 0.9173 0.3694
0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4125.67734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11166820
PAW double counting = 3754.08345629 -3743.69559676
entropy T*S EENTRO = -0.03473907
eigenvalues EBANDS = -537.14913420
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36211021 eV
energy without entropy = -101.32737113 energy(sigma->0) = -101.35053051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6280289E-02 (-0.1757960E-03)
number of electron 45.0000012 magnetization
augmentation part 1.7494695 magnetization
Broyden mixing:
rms(total) = 0.29564E-01 rms(broyden)= 0.29436E-01
rms(prec ) = 0.36042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
4.6946 2.6442 2.1371 1.7231 1.1984 1.1984 1.0010 1.0010 1.0015 0.8555
0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4128.03653535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13250251
PAW double counting = 3745.57317462 -3735.19031346
entropy T*S EENTRO = -0.04055197
eigenvalues EBANDS = -534.80624367
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36839049 eV
energy without entropy = -101.32783852 energy(sigma->0) = -101.35487317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.3033064E-02 (-0.8459095E-04)
number of electron 45.0000013 magnetization
augmentation part 1.7588920 magnetization
Broyden mixing:
rms(total) = 0.15134E-01 rms(broyden)= 0.14925E-01
rms(prec ) = 0.18008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
5.4757 2.7536 2.4817 1.3619 1.3619 1.3902 1.0568 1.0568 0.9134 0.9134
0.8239 0.3712 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4128.33245936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12784634
PAW double counting = 3746.14455565 -3735.76040267
entropy T*S EENTRO = -0.03462951
eigenvalues EBANDS = -534.51591085
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37142356 eV
energy without entropy = -101.33679405 energy(sigma->0) = -101.35988039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2991875E-02 (-0.2112437E-04)
number of electron 45.0000013 magnetization
augmentation part 1.7601682 magnetization
Broyden mixing:
rms(total) = 0.20038E-01 rms(broyden)= 0.20019E-01
rms(prec ) = 0.24079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
6.1500 2.7376 2.2802 1.2033 1.2033 1.6782 1.3512 1.3512 0.9898 0.9898
0.8813 0.8813 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4128.66706495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12640358
PAW double counting = 3748.22585974 -3737.84039816
entropy T*S EENTRO = -0.03380530
eigenvalues EBANDS = -534.18498718
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37441543 eV
energy without entropy = -101.34061013 energy(sigma->0) = -101.36314700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1532934E-02 (-0.1828774E-04)
number of electron 45.0000012 magnetization
augmentation part 1.7560161 magnetization
Broyden mixing:
rms(total) = 0.27406E-02 rms(broyden)= 0.25115E-02
rms(prec ) = 0.31116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
6.9701 3.6206 2.3565 2.3565 1.1661 1.1661 1.4193 0.9367 0.9367 1.1522
1.0754 1.0754 0.7952 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4128.95739380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12647895
PAW double counting = 3749.50440282 -3739.11870319
entropy T*S EENTRO = -0.03661277
eigenvalues EBANDS = -533.89369721
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37594837 eV
energy without entropy = -101.33933560 energy(sigma->0) = -101.36374411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1942717E-02 (-0.2083782E-04)
number of electron 45.0000012 magnetization
augmentation part 1.7558902 magnetization
Broyden mixing:
rms(total) = 0.15328E-02 rms(broyden)= 0.15175E-02
rms(prec ) = 0.18846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
7.1422 3.9847 2.2395 2.2395 2.2608 1.3604 1.3604 1.1817 1.1817 0.9413
0.9413 0.9457 0.8485 0.8485 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4128.98779838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12116991
PAW double counting = 3751.06269487 -3740.67605974
entropy T*S EENTRO = -0.03678467
eigenvalues EBANDS = -533.86068992
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37789108 eV
energy without entropy = -101.34110642 energy(sigma->0) = -101.36562953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.5823193E-03 (-0.7495495E-05)
number of electron 45.0000012 magnetization
augmentation part 1.7556472 magnetization
Broyden mixing:
rms(total) = 0.88913E-03 rms(broyden)= 0.88240E-03
rms(prec ) = 0.10346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
7.4472 4.1829 2.5943 2.5943 1.9071 1.4680 1.2157 1.2157 1.2788 0.9569
0.9569 0.9917 0.8064 0.8269 0.8269 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.03529449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12149902
PAW double counting = 3750.77316888 -3740.38701447
entropy T*S EENTRO = -0.03700876
eigenvalues EBANDS = -533.81340042
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37847340 eV
energy without entropy = -101.34146465 energy(sigma->0) = -101.36613715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.2496339E-03 (-0.1580039E-05)
number of electron 45.0000012 magnetization
augmentation part 1.7553030 magnetization
Broyden mixing:
rms(total) = 0.20103E-02 rms(broyden)= 0.20038E-02
rms(prec ) = 0.24229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
7.9343 4.7297 2.6093 2.6093 1.7778 1.7778 1.2271 1.2271 1.2141 1.0768
1.0768 0.9729 0.9729 0.8770 0.8770 0.7775 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.02926946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11976831
PAW double counting = 3750.10027959 -3739.71408563
entropy T*S EENTRO = -0.03736472
eigenvalues EBANDS = -533.81762797
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37872304 eV
energy without entropy = -101.34135832 energy(sigma->0) = -101.36626813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1293384E-03 (-0.6247386E-06)
number of electron 45.0000012 magnetization
augmentation part 1.7552143 magnetization
Broyden mixing:
rms(total) = 0.24465E-02 rms(broyden)= 0.24455E-02
rms(prec ) = 0.29680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
8.1723 5.2088 2.7292 2.7292 2.0132 2.0132 1.3860 1.3860 1.2118 1.2118
0.9776 0.9776 0.9196 0.9196 0.9102 0.9102 0.8244 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.04075288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11961429
PAW double counting = 3749.99193633 -3739.60581854
entropy T*S EENTRO = -0.03745413
eigenvalues EBANDS = -533.80595429
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37885238 eV
energy without entropy = -101.34139825 energy(sigma->0) = -101.36636767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.9432973E-04 (-0.4447713E-06)
number of electron 45.0000012 magnetization
augmentation part 1.7555041 magnetization
Broyden mixing:
rms(total) = 0.10607E-02 rms(broyden)= 0.10574E-02
rms(prec ) = 0.12859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
8.5015 5.5346 3.0868 3.0868 2.3314 1.7134 1.7134 1.2466 1.2466 1.3600
1.0816 1.0816 0.9699 0.9699 0.9498 0.8660 0.8660 0.8064 0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.04265797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11942999
PAW double counting = 3749.80789084 -3739.42185531
entropy T*S EENTRO = -0.03724958
eigenvalues EBANDS = -533.80408152
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37894671 eV
energy without entropy = -101.34169713 energy(sigma->0) = -101.36653018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.3878262E-04 (-0.1366158E-06)
number of electron 45.0000012 magnetization
augmentation part 1.7556784 magnetization
Broyden mixing:
rms(total) = 0.27263E-03 rms(broyden)= 0.26263E-03
rms(prec ) = 0.31587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
8.6059 5.5259 3.2780 3.2780 2.2491 1.9077 1.9077 1.4816 1.2419 1.2419
1.1541 1.1541 0.9675 0.9675 0.8947 0.8947 0.8954 0.8954 0.8100 0.3711
0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.04622496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11952058
PAW double counting = 3749.82187924 -3739.43587736
entropy T*S EENTRO = -0.03711626
eigenvalues EBANDS = -533.80074357
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37898549 eV
energy without entropy = -101.34186923 energy(sigma->0) = -101.36661340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1905504E-04 (-0.5888601E-07)
number of electron 45.0000012 magnetization
augmentation part 1.7557358 magnetization
Broyden mixing:
rms(total) = 0.14436E-03 rms(broyden)= 0.14013E-03
rms(prec ) = 0.17039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
8.7136 5.7888 3.3064 3.3064 2.5094 2.5094 1.6475 1.6475 1.2397 1.2397
1.2417 1.2417 0.9760 0.9760 1.0346 1.0346 0.9036 0.9036 0.9144 0.8108
0.3711 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.04895512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11964313
PAW double counting = 3749.93473638 -3739.54870352
entropy T*S EENTRO = -0.03705725
eigenvalues EBANDS = -533.79824501
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37900454 eV
energy without entropy = -101.34194730 energy(sigma->0) = -101.36665213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.9068071E-05 (-0.3135011E-07)
number of electron 45.0000012 magnetization
augmentation part 1.7557358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2691.99081012
-Hartree energ DENC = -4129.05141683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11971559
PAW double counting = 3749.99376161 -3739.60771353
entropy T*S EENTRO = -0.03706534
eigenvalues EBANDS = -533.79587194
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37901361 eV
energy without entropy = -101.34194827 energy(sigma->0) = -101.36665850
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.2632 2 -80.0594 3 -80.0939 4 -59.3832 5 -57.8557
6 -59.4119 7 -57.8270 8 -41.6595 9 -41.6196 10 -41.6273
11 -41.6083 12 -41.6211 13 -41.6272 14 -41.7456 15 -41.7207
16 -41.7400 17 -41.6594 18 -41.6525 19 -41.6586 20 -41.9185
E-fermi : -6.0554 XC(G=0): -0.6090 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0371 2.00000
2 -24.5962 2.00000
3 -17.4313 2.00000
4 -16.6870 2.00000
5 -16.4595 2.00000
6 -16.3331 2.00000
7 -12.5880 2.00000
8 -11.5932 2.00000
9 -10.7989 2.00000
10 -10.7252 2.00000
11 -10.4555 2.00000
12 -10.3445 2.00000
13 -9.8823 2.00000
14 -9.5092 2.00000
15 -9.2987 2.00000
16 -9.2236 2.00000
17 -8.7184 2.00000
18 -7.6832 2.00000
19 -7.3810 2.00000
20 -6.4855 2.00953
21 -6.4286 2.02404
22 -6.2063 1.95508
23 -6.0567 1.01134
24 -0.5199 0.00000
25 -0.0851 0.00000
26 -0.0207 0.00000
27 0.2128 0.00000
28 0.3549 0.00000
29 0.3731 0.00000
30 0.4377 0.00000
31 0.5444 0.00000
32 0.6930 0.00000
33 0.7556 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
19.586 27.332 -0.005 0.005 0.006 -0.010 0.010 0.011
27.332 38.148 -0.007 0.007 0.008 -0.014 0.014 0.015
-0.005 -0.007 4.351 -0.000 0.002 8.117 -0.001 0.003
0.005 0.007 -0.000 4.348 0.001 -0.001 8.110 0.002
0.006 0.008 0.002 0.001 4.349 0.003 0.002 8.114
-0.010 -0.014 8.117 -0.001 0.003 15.151 -0.001 0.006
0.010 0.014 -0.001 8.110 0.002 -0.001 15.139 0.004
0.011 0.015 0.003 0.002 8.114 0.006 0.004 15.145
total augmentation occupancy for first ion, spin component: 1
10.166 -5.019 -0.941 0.632 0.806 0.401 -0.278 -0.349
-5.019 2.658 0.686 -0.499 -0.613 -0.270 0.198 0.243
-0.941 0.686 5.261 -0.001 0.390 -1.684 0.015 -0.217
0.632 -0.499 -0.001 4.519 0.249 0.015 -1.251 -0.148
0.806 -0.613 0.390 0.249 4.775 -0.218 -0.148 -1.454
0.401 -0.270 -1.684 0.015 -0.218 0.561 -0.008 0.098
-0.278 0.198 0.015 -1.251 -0.148 -0.008 0.364 0.067
-0.349 0.243 -0.217 -0.148 -1.454 0.098 0.067 0.464
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 653.28656 1087.41298 951.29079 100.44750 -249.04790 -75.91549
Hartree 1089.92547 1575.52185 1463.60904 89.43223 -183.75967 -60.43707
E(xc) -172.73278 -172.85026 -172.96945 0.03338 -0.13524 -0.02669
Local -2181.01935 -3105.22746 -2864.77735 -187.07604 425.15126 136.03997
n-local -65.58189 -67.58179 -64.70871 -1.35843 -1.34991 -1.46511
augment 8.02969 8.62889 8.27177 0.20059 0.48494 0.34971
Kinetic 663.85055 670.19752 675.79014 -1.93247 8.52990 1.21066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5562545 -2.2127566 -1.8082581 -0.2532488 -0.1266214 -0.2440319
in kB -0.9101274 -0.7878285 -0.6438111 -0.0901665 -0.0450822 -0.0868850
external PRESSURE = -0.7805890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.628E+02 -.587E+02 0.495E+02 -.645E+02 0.598E+02 -.512E+02 0.186E+01 -.992E+00 0.211E+01 -.581E-04 -.111E-03 0.220E-04
-.733E+02 -.176E+03 -.114E+03 0.654E+02 0.203E+03 0.135E+03 0.760E+01 -.265E+02 -.211E+02 0.508E-03 0.545E-03 0.826E-04
0.601E+02 0.180E+03 0.107E+03 -.598E+02 -.196E+03 -.137E+03 -.281E+00 0.159E+02 0.298E+02 -.137E-03 -.181E-03 0.215E-03
-.218E+03 0.348E+02 0.137E+02 0.224E+03 -.372E+02 -.149E+02 -.570E+01 0.234E+01 0.104E+01 0.417E-03 0.134E-03 0.968E-04
0.111E+03 -.975E+02 -.398E+02 -.109E+03 0.958E+02 0.387E+02 -.227E+01 0.154E+01 0.113E+01 -.734E-04 0.153E-03 0.396E-04
0.508E+02 0.135E+03 -.159E+03 -.517E+02 -.138E+03 0.165E+03 0.933E+00 0.287E+01 -.561E+01 0.127E-03 0.240E-03 -.353E-03
0.223E+02 -.186E+02 0.150E+03 -.222E+02 0.182E+02 -.147E+03 -.117E+00 0.493E+00 -.297E+01 0.643E-04 0.385E-04 -.290E-03
-.384E+02 0.674E+02 -.515E+01 0.384E+02 -.729E+02 0.566E+01 0.397E-01 0.551E+01 -.481E+00 0.583E-04 -.674E-04 0.741E-05
-.518E+02 -.118E+02 0.606E+02 0.534E+02 0.130E+02 -.656E+02 -.166E+01 -.120E+01 0.507E+01 0.820E-04 0.558E-04 -.831E-04
-.703E+02 -.205E+02 -.407E+02 0.741E+02 0.225E+02 0.442E+02 -.382E+01 -.207E+01 -.354E+01 0.927E-04 0.757E-04 0.472E-04
0.757E+02 -.553E+01 0.151E+02 -.803E+02 0.453E+01 -.169E+02 0.482E+01 0.102E+01 0.191E+01 -.832E-05 0.297E-04 0.545E-06
0.241E+02 -.139E+02 -.693E+02 -.243E+02 0.134E+02 0.745E+02 0.205E+00 0.596E+00 -.531E+01 -.202E-05 0.414E-04 0.591E-05
0.895E+01 -.753E+02 0.340E+01 -.790E+01 0.805E+02 -.434E+01 -.102E+01 -.521E+01 0.955E+00 0.296E-05 0.130E-04 0.404E-05
0.111E+02 0.811E+02 -.113E+02 -.114E+02 -.870E+02 0.107E+02 0.367E+00 0.569E+01 0.524E+00 0.113E-04 0.169E-04 -.189E-04
-.401E+02 0.116E+02 -.652E+02 0.443E+02 -.105E+02 0.687E+02 -.420E+01 -.112E+01 -.352E+01 0.328E-04 0.153E-04 -.526E-05
0.645E+02 0.166E+01 -.482E+02 -.694E+02 0.200E+00 0.506E+02 0.475E+01 -.181E+01 -.235E+01 0.404E-05 0.101E-04 -.144E-04
-.616E+01 -.606E+02 0.453E+02 0.711E+01 0.656E+02 -.470E+02 -.943E+00 -.503E+01 0.165E+01 0.362E-04 0.106E-03 -.676E-04
-.376E+02 0.340E+02 0.554E+02 0.413E+02 -.373E+02 -.576E+02 -.370E+01 0.322E+01 0.226E+01 0.807E-04 -.471E-04 -.746E-04
0.585E+02 0.134E+02 0.486E+02 -.633E+02 -.149E+02 -.506E+02 0.480E+01 0.149E+01 0.195E+01 -.646E-04 -.159E-04 -.691E-04
-.164E+02 -.181E+02 0.409E+00 0.164E+02 0.181E+02 -.399E+00 0.188E-01 0.128E-02 -.612E-02 -.155E-04 -.460E-04 -.440E-05
-----------------------------------------------------------------------------------------------
-.172E+01 0.329E+01 -.347E+01 -.639E-13 0.355E-13 -.148E-12 0.171E+01 -.330E+01 0.348E+01 0.116E-02 0.101E-02 -.460E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.89166 6.86739 7.17865 0.173608 0.165093 0.370792
9.34489 7.39335 7.82211 -0.357709 0.029918 0.012130
7.63333 5.26863 7.52508 -0.015221 -0.168025 -0.020774
10.60236 6.81690 7.51646 0.254361 -0.085157 -0.125657
6.60525 7.97580 7.95886 -0.195577 -0.066063 0.021169
7.43096 4.70478 8.81456 0.042625 0.113544 0.039778
7.89076 6.94539 5.33388 0.008049 0.099273 -0.296333
10.58660 5.71641 7.61380 0.012787 0.003674 0.031580
10.92772 7.06028 6.48562 -0.055889 0.010632 0.074392
11.35204 7.22363 8.21522 -0.050765 -0.027333 -0.028397
5.59941 7.75317 7.55346 0.177848 0.018001 0.078080
6.56520 7.84409 9.05319 0.011521 0.031980 -0.081074
6.81748 9.03632 7.75657 0.033899 -0.014739 0.012352
7.36117 3.61714 8.71151 -0.005697 -0.159091 -0.062518
8.26048 4.93299 9.50170 0.093169 0.040088 0.028350
6.49859 5.06790 9.27085 -0.124906 0.055209 0.043546
8.08358 7.97785 5.00503 0.011216 -0.006402 -0.062196
8.64939 6.29135 4.88062 0.002083 -0.008808 0.006687
6.90814 6.64439 4.94334 -0.010368 -0.021685 -0.045127
11.71169 10.05281 7.39749 -0.005033 -0.010109 0.003218
-----------------------------------------------------------------------------------
total drift: -0.016136 -0.007301 0.009228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.3790136120 eV
energy without entropy= -101.3419482714 energy(sigma->0) = -101.36665850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.677 0.972 0.326 1.975
2 1.241 2.928 0.012 4.181
3 1.239 2.936 0.012 4.187
4 0.666 1.450 0.041 2.157
5 0.670 1.502 0.017 2.189
6 0.666 1.456 0.041 2.163
7 0.672 1.513 0.017 2.202
8 0.166 0.002 0.000 0.168
9 0.166 0.002 0.000 0.168
10 0.166 0.002 0.000 0.169
11 0.160 0.002 0.000 0.163
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.163
14 0.168 0.002 0.000 0.170
15 0.167 0.002 0.000 0.169
16 0.168 0.002 0.000 0.170
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.097 0.000 0.000 0.097
--------------------------------------------------
tot 7.90 12.78 0.47 21.14
total amount of memory used by VASP MPI-rank0 254119. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 171.927
User time (sec): 156.734
System time (sec): 15.193
Elapsed time (sec): 173.989
Maximum memory used (kb): 838416.
Average memory used (kb): N/A
Minor page faults: 309560
Major page faults: 0
Voluntary context switches: 7383