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 00:43:06
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 0.398 0.461 0.481- 3 1.65 2 1.67 7 1.84 5 1.85
2 0.471 0.496 0.519- 4 1.42 1 1.67
3 0.387 0.354 0.505- 6 1.41 1 1.65
4 0.533 0.454 0.501- 10 1.10 8 1.10 9 1.10 2 1.42
5 0.333 0.533 0.533- 13 1.10 12 1.10 11 1.11 1 1.85
6 0.372 0.314 0.587- 14 1.09 16 1.10 15 1.10 3 1.41
7 0.395 0.465 0.358- 19 1.09 17 1.10 18 1.10 1 1.84
8 0.529 0.381 0.506- 4 1.10
9 0.552 0.469 0.433- 4 1.10
10 0.571 0.478 0.549- 4 1.10
11 0.284 0.522 0.501- 5 1.11
12 0.328 0.519 0.604- 5 1.10
13 0.344 0.604 0.525- 5 1.10
14 0.368 0.242 0.578- 6 1.09
15 0.410 0.326 0.638- 6 1.10
16 0.324 0.338 0.615- 6 1.10
17 0.406 0.535 0.339- 7 1.10
18 0.432 0.422 0.325- 7 1.10
19 0.345 0.448 0.334- 7 1.09
20 0.567 0.659 0.476-
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)
0.397623500 0.460555900 0.481067350
0.471395710 0.496178360 0.519447780
0.387209330 0.354070380 0.504909330
0.533234080 0.454112750 0.500952520
0.333246780 0.532799490 0.532507380
0.371713040 0.313805630 0.587469430
0.395150730 0.465408410 0.358237790
0.529177900 0.380997310 0.506349270
0.551573490 0.469253530 0.433262870
0.570765290 0.477792250 0.549026290
0.283602290 0.521640040 0.501308960
0.327660040 0.518783710 0.604323510
0.344442840 0.603968960 0.525211390
0.367556190 0.241786910 0.578384650
0.410284960 0.325809010 0.637986980
0.324100430 0.337571260 0.614567710
0.405544370 0.534668620 0.338668330
0.432064560 0.421967880 0.325110260
0.345284410 0.448012150 0.333750470
0.566654820 0.659019010 0.476495960
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)
0.39762350 0.46055590 0.48106735
0.47139571 0.49617836 0.51944778
0.38720933 0.35407038 0.50490933
0.53323408 0.45411275 0.50095252
0.33324678 0.53279949 0.53250738
0.37171304 0.31380563 0.58746943
0.39515073 0.46540841 0.35823779
0.52917790 0.38099731 0.50634927
0.55157349 0.46925353 0.43326287
0.57076529 0.47779225 0.54902629
0.28360229 0.52164004 0.50130896
0.32766004 0.51878371 0.60432351
0.34444284 0.60396896 0.52521139
0.36755619 0.24178691 0.57838465
0.41028496 0.32580901 0.63798698
0.32410043 0.33757126 0.61456771
0.40554437 0.53466862 0.33866833
0.43206456 0.42196788 0.32511026
0.34528441 0.44801215 0.33375047
0.56665482 0.65901901 0.47649596
position of ions in cartesian coordinates (Angst):
7.95247000 6.90833850 7.21601025
9.42791420 7.44267540 7.79171670
7.74418660 5.31105570 7.57363995
10.66468160 6.81169125 7.51428780
6.66493560 7.99199235 7.98761070
7.43426080 4.70708445 8.81204145
7.90301460 6.98112615 5.37356685
10.58355800 5.71495965 7.59523905
11.03146980 7.03880295 6.49894305
11.41530580 7.16688375 8.23539435
5.67204580 7.82460060 7.51963440
6.55320080 7.78175565 9.06485265
6.88885680 9.05953440 7.87817085
7.35112380 3.62680365 8.67576975
8.20569920 4.88713515 9.56980470
6.48200860 5.06356890 9.21851565
8.11088740 8.02002930 5.08002495
8.64129120 6.32951820 4.87665390
6.90568820 6.72018225 5.00625705
11.33309640 9.88528515 7.14743940
--------------------------------------------------------------------------------------------------------
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 254120. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1817. 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 1499
Maximum index for augmentation-charges 1507 (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) : 0.3513437E+03 (-0.9591900E+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 = 2708.89538555
-Hartree energ DENC = -3934.42803138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.38254553
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.04119605
eigenvalues EBANDS = -283.15908445
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.34368408 eV
energy without entropy = 351.30248803 energy(sigma->0) = 351.32995206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.2951027E+03 (-0.2867995E+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 = 2708.89538555
-Hartree energ DENC = -3934.42803138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.38254553
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03342438
eigenvalues EBANDS = -578.18715591
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.24099219 eV
energy without entropy = 56.27441657 energy(sigma->0) = 56.25213365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1489998E+03 (-0.1483052E+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 = 2708.89538555
-Hartree energ DENC = -3934.42803138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.38254553
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -727.16397295
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.75881942 eV
energy without entropy = -92.70240047 energy(sigma->0) = -92.74001311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2049869E+02 (-0.2046341E+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 = 2708.89538555
-Hartree energ DENC = -3934.42803138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.38254553
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -747.66266475
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.25751123 eV
energy without entropy = -113.20109227 energy(sigma->0) = -113.23870491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5478690E+00 (-0.5474680E+00)
number of electron 45.0000023 magnetization
augmentation part 2.1161665 magnetization
Broyden mixing:
rms(total) = 0.19310E+01 rms(broyden)= 0.19292E+01
rms(prec ) = 0.21051E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -3934.42803138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.38254553
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -748.21053378
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.80538026 eV
energy without entropy = -113.74896130 energy(sigma->0) = -113.78657394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.1039142E+02 (-0.2544655E+01)
number of electron 45.0000019 magnetization
augmentation part 1.8237273 magnetization
Broyden mixing:
rms(total) = 0.94539E+00 rms(broyden)= 0.94516E+00
rms(prec ) = 0.10038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
1.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4032.24188236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.84847293
PAW double counting = 2106.62726955 -2096.11051237
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -644.38503904
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.41395799 eV
energy without entropy = -103.35753903 energy(sigma->0) = -103.39515167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1538691E+01 (-0.4189746E+00)
number of electron 45.0000018 magnetization
augmentation part 1.7610753 magnetization
Broyden mixing:
rms(total) = 0.45231E+00 rms(broyden)= 0.45219E+00
rms(prec ) = 0.47931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
1.3602 1.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4082.72388011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.78824403
PAW double counting = 3095.07122428 -3084.77371618
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -595.08487188
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.87526656 eV
energy without entropy = -101.81884760 energy(sigma->0) = -101.85646024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4274812E+00 (-0.5385841E-01)
number of electron 45.0000018 magnetization
augmentation part 1.7803594 magnetization
Broyden mixing:
rms(total) = 0.11016E+00 rms(broyden)= 0.11013E+00
rms(prec ) = 0.13224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.3174 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4106.74457460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22026134
PAW double counting = 3652.05957627 -3641.72390338
entropy T*S EENTRO = -0.05641860
eigenvalues EBANDS = -572.10687867
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.44778538 eV
energy without entropy = -101.39136678 energy(sigma->0) = -101.42897918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.8120289E-01 (-0.9847327E-02)
number of electron 45.0000018 magnetization
augmentation part 1.7678316 magnetization
Broyden mixing:
rms(total) = 0.41077E-01 rms(broyden)= 0.41049E-01
rms(prec ) = 0.60829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
2.1840 1.0821 1.0821 1.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4121.41124657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.93537363
PAW double counting = 3835.21235816 -3824.90212574
entropy T*S EENTRO = -0.05425402
eigenvalues EBANDS = -558.05084021
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36658249 eV
energy without entropy = -101.31232847 energy(sigma->0) = -101.34849782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1483470E-01 (-0.1457655E-02)
number of electron 45.0000018 magnetization
augmentation part 1.7659223 magnetization
Broyden mixing:
rms(total) = 0.24414E-01 rms(broyden)= 0.24406E-01
rms(prec ) = 0.42204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
2.1950 2.1950 1.0570 1.2068 1.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4126.66635744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.04006028
PAW double counting = 3820.00356690 -3809.67163262
entropy T*S EENTRO = -0.05048120
eigenvalues EBANDS = -552.91105598
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35174779 eV
energy without entropy = -101.30126659 energy(sigma->0) = -101.33492072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1253822E-01 (-0.1127165E-02)
number of electron 45.0000018 magnetization
augmentation part 1.7701011 magnetization
Broyden mixing:
rms(total) = 0.24066E-01 rms(broyden)= 0.24011E-01
rms(prec ) = 0.37427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
2.2652 2.2652 1.1504 1.1504 1.0568 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4133.48423321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17621653
PAW double counting = 3812.37933901 -3802.03349127
entropy T*S EENTRO = -0.03515127
eigenvalues EBANDS = -546.24604161
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33920956 eV
energy without entropy = -101.30405829 energy(sigma->0) = -101.32749247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.4444700E-02 (-0.1222149E-02)
number of electron 45.0000017 magnetization
augmentation part 1.7664753 magnetization
Broyden mixing:
rms(total) = 0.18605E-01 rms(broyden)= 0.18562E-01
rms(prec ) = 0.30591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
2.3255 2.3255 1.2486 1.2486 1.0344 0.7441 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4135.68484443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.22126511
PAW double counting = 3812.28262375 -3801.94056250
entropy T*S EENTRO = -0.02593995
eigenvalues EBANDS = -544.09145910
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33476486 eV
energy without entropy = -101.30882492 energy(sigma->0) = -101.32611822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3153748E-02 (-0.2693230E-02)
number of electron 45.0000018 magnetization
augmentation part 1.7461565 magnetization
Broyden mixing:
rms(total) = 0.97373E-01 rms(broyden)= 0.97073E-01
rms(prec ) = 0.11424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.6747 2.6747 1.3339 0.9883 1.1127 1.1127 0.4581 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4138.60293979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.25353110
PAW double counting = 3809.32587602 -3798.97683480
entropy T*S EENTRO = -0.03930378
eigenvalues EBANDS = -541.20239961
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33791861 eV
energy without entropy = -101.29861483 energy(sigma->0) = -101.32481735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.8597329E-02 (-0.3047179E-02)
number of electron 45.0000017 magnetization
augmentation part 1.7667109 magnetization
Broyden mixing:
rms(total) = 0.18401E-01 rms(broyden)= 0.17438E-01
rms(prec ) = 0.25210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
3.4136 2.4241 1.3388 1.3388 1.2342 1.1326 0.9795 0.4933 0.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4139.68024735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.28485407
PAW double counting = 3801.75276436 -3791.40506905
entropy T*S EENTRO = -0.02530134
eigenvalues EBANDS = -540.16047423
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32932128 eV
energy without entropy = -101.30401994 energy(sigma->0) = -101.32088750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.8793208E-02 (-0.7931422E-03)
number of electron 45.0000017 magnetization
augmentation part 1.7711619 magnetization
Broyden mixing:
rms(total) = 0.37878E-01 rms(broyden)= 0.37803E-01
rms(prec ) = 0.45264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
4.0654 2.4716 1.9403 1.5034 1.1205 1.1205 0.9041 0.9041 0.4552 0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4142.45724239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.31129655
PAW double counting = 3799.73826600 -3789.38673729
entropy T*S EENTRO = -0.02485118
eigenvalues EBANDS = -537.42299844
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33811449 eV
energy without entropy = -101.31326331 energy(sigma->0) = -101.32983076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3056496E-02 (-0.1335826E-02)
number of electron 45.0000018 magnetization
augmentation part 1.7601163 magnetization
Broyden mixing:
rms(total) = 0.17466E-01 rms(broyden)= 0.17157E-01
rms(prec ) = 0.20900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
4.2281 2.5084 1.5990 1.5990 1.3018 1.0776 1.0776 1.0817 0.9264 0.4551
0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4144.56130609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.32164232
PAW double counting = 3799.76571851 -3789.41352479
entropy T*S EENTRO = -0.02863080
eigenvalues EBANDS = -535.32922238
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34117099 eV
energy without entropy = -101.31254019 energy(sigma->0) = -101.33162739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.4493845E-02 (-0.1350617E-03)
number of electron 45.0000018 magnetization
augmentation part 1.7600041 magnetization
Broyden mixing:
rms(total) = 0.18111E-01 rms(broyden)= 0.18097E-01
rms(prec ) = 0.21755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
5.4314 2.7087 2.2891 1.4630 1.1675 1.1675 0.9352 0.9352 0.9471 0.9471
0.4556 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.04195137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.31899603
PAW double counting = 3799.26436989 -3788.91126558
entropy T*S EENTRO = -0.02966606
eigenvalues EBANDS = -534.85030000
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34566483 eV
energy without entropy = -101.31599877 energy(sigma->0) = -101.33577615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2299121E-02 (-0.2360086E-04)
number of electron 45.0000018 magnetization
augmentation part 1.7612191 magnetization
Broyden mixing:
rms(total) = 0.11910E-01 rms(broyden)= 0.11907E-01
rms(prec ) = 0.14364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
5.9770 3.0516 2.2518 1.5072 1.5072 1.0149 1.0149 1.1343 1.1343 0.9625
0.8601 0.4556 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.38915722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.31659262
PAW double counting = 3799.77283722 -3789.41904791
entropy T*S EENTRO = -0.02852907
eigenvalues EBANDS = -534.50481185
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34796395 eV
energy without entropy = -101.31943489 energy(sigma->0) = -101.33845426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.3720888E-02 (-0.4448399E-04)
number of electron 45.0000018 magnetization
augmentation part 1.7616986 magnetization
Broyden mixing:
rms(total) = 0.79924E-02 rms(broyden)= 0.79865E-02
rms(prec ) = 0.96608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
6.9184 3.5436 2.2562 2.2562 1.3965 1.0039 1.0039 1.0972 1.0972 1.0729
0.8897 0.8897 0.4556 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.69261431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.31210010
PAW double counting = 3800.82199980 -3790.46790962
entropy T*S EENTRO = -0.02769618
eigenvalues EBANDS = -534.20171690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35168484 eV
energy without entropy = -101.32398867 energy(sigma->0) = -101.34245278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.2037783E-02 (-0.4337489E-04)
number of electron 45.0000017 magnetization
augmentation part 1.7636541 magnetization
Broyden mixing:
rms(total) = 0.24206E-02 rms(broyden)= 0.23009E-02
rms(prec ) = 0.27692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
7.3989 4.0536 2.5850 2.2688 1.6879 1.0457 1.0457 1.2884 1.2884 1.0453
1.0453 0.9120 0.9120 0.4556 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.69612592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30672548
PAW double counting = 3801.18574266 -3790.83136594
entropy T*S EENTRO = -0.02644411
eigenvalues EBANDS = -534.19640705
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35372262 eV
energy without entropy = -101.32727852 energy(sigma->0) = -101.34490792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.9740922E-03 (-0.8893723E-05)
number of electron 45.0000017 magnetization
augmentation part 1.7640402 magnetization
Broyden mixing:
rms(total) = 0.37527E-02 rms(broyden)= 0.37424E-02
rms(prec ) = 0.44581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
7.9230 4.6298 2.5158 2.5158 0.4556 0.4556 1.0436 1.0436 1.6038 1.5341
0.9943 0.9943 1.1324 1.1324 1.0041 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.73348864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30636324
PAW double counting = 3800.98442682 -3790.63023533
entropy T*S EENTRO = -0.02642376
eigenvalues EBANDS = -534.15949131
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35469672 eV
energy without entropy = -101.32827295 energy(sigma->0) = -101.34588880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3318126E-03 (-0.2630200E-05)
number of electron 45.0000017 magnetization
augmentation part 1.7636931 magnetization
Broyden mixing:
rms(total) = 0.20398E-02 rms(broyden)= 0.20389E-02
rms(prec ) = 0.24482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9004
8.3013 4.8698 2.5988 2.5988 1.7349 1.7349 0.4556 0.4556 1.0493 1.0493
1.2628 1.2628 1.0629 1.0629 0.9428 0.9428 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.74183352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30536719
PAW double counting = 3800.69093783 -3790.33692790
entropy T*S EENTRO = -0.02666992
eigenvalues EBANDS = -534.15005447
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35502853 eV
energy without entropy = -101.32835861 energy(sigma->0) = -101.34613856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1830056E-03 (-0.4546309E-05)
number of electron 45.0000017 magnetization
augmentation part 1.7629519 magnetization
Broyden mixing:
rms(total) = 0.17629E-02 rms(broyden)= 0.17423E-02
rms(prec ) = 0.20713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
8.3124 5.2249 2.6384 2.6384 1.8539 1.8539 0.4556 0.4556 1.0504 1.0504
1.5020 1.2012 1.2012 1.0632 1.0632 0.9676 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.78606198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30555750
PAW double counting = 3800.63665277 -3790.28263691
entropy T*S EENTRO = -0.02713794
eigenvalues EBANDS = -534.10573722
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35521153 eV
energy without entropy = -101.32807359 energy(sigma->0) = -101.34616555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.8944625E-04 (-0.7545506E-06)
number of electron 45.0000017 magnetization
augmentation part 1.7632159 magnetization
Broyden mixing:
rms(total) = 0.30208E-03 rms(broyden)= 0.29841E-03
rms(prec ) = 0.35968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
8.4995 5.7527 3.2999 2.5643 2.2533 0.4556 0.4556 1.5991 1.5991 1.0475
1.0475 1.2417 1.2417 1.1300 1.1300 1.0197 0.9401 0.9401 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.78324496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30543581
PAW double counting = 3800.63511416 -3790.28115137
entropy T*S EENTRO = -0.02689946
eigenvalues EBANDS = -534.10870741
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35530098 eV
energy without entropy = -101.32840152 energy(sigma->0) = -101.34633449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5146210E-04 (-0.2727660E-06)
number of electron 45.0000017 magnetization
augmentation part 1.7633189 magnetization
Broyden mixing:
rms(total) = 0.22943E-03 rms(broyden)= 0.22620E-03
rms(prec ) = 0.27089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
8.6983 5.7650 3.5861 2.5682 2.2805 0.4556 0.4556 1.6024 1.6024 1.5497
1.0491 1.0491 1.1956 1.1956 1.0246 1.0246 1.0094 1.0094 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.78542572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30528702
PAW double counting = 3800.61331607 -3790.25930832
entropy T*S EENTRO = -0.02684473
eigenvalues EBANDS = -534.10652902
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35535244 eV
energy without entropy = -101.32850771 energy(sigma->0) = -101.34640420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.2249433E-04 (-0.7752712E-07)
number of electron 45.0000017 magnetization
augmentation part 1.7632518 magnetization
Broyden mixing:
rms(total) = 0.17464E-03 rms(broyden)= 0.17370E-03
rms(prec ) = 0.21046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
8.7613 6.1926 3.9656 2.7481 2.4313 2.0087 0.4556 0.4556 1.5409 1.5409
1.0464 1.0464 1.2679 1.2679 1.1210 1.1210 1.0094 1.0094 0.9217 0.9217
0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.79256646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30531554
PAW double counting = 3800.61802863 -3790.26401052
entropy T*S EENTRO = -0.02689607
eigenvalues EBANDS = -534.09939831
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35537494 eV
energy without entropy = -101.32847887 energy(sigma->0) = -101.34640958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1292245E-04 (-0.4052982E-07)
number of electron 45.0000017 magnetization
augmentation part 1.7633036 magnetization
Broyden mixing:
rms(total) = 0.13379E-03 rms(broyden)= 0.13279E-03
rms(prec ) = 0.15865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
8.8113 6.6856 4.3756 2.8938 2.4207 2.0270 1.7267 1.7267 0.4556 0.4556
1.5630 1.0476 1.0476 1.1806 1.1806 1.0461 1.0461 0.9824 0.9824 0.8781
0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.79291119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30532292
PAW double counting = 3800.63511476 -3790.28110761
entropy T*S EENTRO = -0.02685430
eigenvalues EBANDS = -534.09910471
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35538786 eV
energy without entropy = -101.32853356 energy(sigma->0) = -101.34643643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5733253E-05 (-0.8310373E-08)
number of electron 45.0000017 magnetization
augmentation part 1.7633036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2708.89538555
-Hartree energ DENC = -4145.79419981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.30532877
PAW double counting = 3800.62820412 -3790.27419917
entropy T*S EENTRO = -0.02686568
eigenvalues EBANDS = -534.09781409
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35539359 eV
energy without entropy = -101.32852791 energy(sigma->0) = -101.34643837
--------------------------------------------------------------------------------------------------------
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 -93.2321 2 -80.0310 3 -80.1734 4 -59.2826 5 -57.8919
6 -59.4313 7 -57.7134 8 -41.5480 9 -41.5308 10 -41.5799
11 -41.6460 12 -41.6759 13 -41.7056 14 -41.7856 15 -41.7647
16 -41.8084 17 -41.5867 18 -41.5374 19 -41.6124 20 -41.9120
E-fermi : -5.9961 XC(G=0): -0.6026 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0999 2.00000
2 -24.6220 2.00000
3 -17.4624 2.00000
4 -16.7152 2.00000
5 -16.4640 2.00000
6 -16.3233 2.00000
7 -12.6437 2.00000
8 -11.6287 2.00000
9 -10.8286 2.00000
10 -10.7420 2.00000
11 -10.4385 2.00000
12 -10.3364 2.00000
13 -9.8870 2.00000
14 -9.5178 2.00000
15 -9.3122 2.00000
16 -9.1883 2.00000
17 -8.7066 2.00000
18 -7.6857 2.00000
19 -7.3397 2.00000
20 -6.5648 2.00044
21 -6.3577 2.02824
22 -6.1816 2.03172
23 -5.9890 0.93961
24 -0.5105 0.00000
25 -0.0811 0.00000
26 -0.0083 0.00000
27 0.2241 0.00000
28 0.3462 0.00000
29 0.3724 0.00000
30 0.4397 0.00000
31 0.5534 0.00000
32 0.7123 0.00000
33 0.7686 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
19.584 27.330 -0.005 0.007 0.006 -0.010 0.014 0.011
27.330 38.145 -0.007 0.010 0.008 -0.013 0.019 0.015
-0.005 -0.007 4.352 -0.000 0.001 8.118 -0.001 0.003
0.007 0.010 -0.000 4.348 0.001 -0.001 8.110 0.002
0.006 0.008 0.001 0.001 4.350 0.003 0.002 8.114
-0.010 -0.013 8.118 -0.001 0.003 15.154 -0.001 0.005
0.014 0.019 -0.001 8.110 0.002 -0.001 15.139 0.004
0.011 0.015 0.003 0.002 8.114 0.005 0.004 15.147
total augmentation occupancy for first ion, spin component: 1
10.361 -5.135 -0.960 0.633 0.811 0.411 -0.272 -0.357
-5.135 2.722 0.703 -0.499 -0.627 -0.278 0.194 0.251
-0.960 0.703 5.374 -0.030 0.318 -1.732 0.031 -0.190
0.633 -0.499 -0.030 4.505 0.214 0.031 -1.240 -0.131
0.811 -0.627 0.318 0.214 4.911 -0.191 -0.132 -1.504
0.411 -0.278 -1.732 0.031 -0.191 0.580 -0.015 0.088
-0.272 0.194 0.031 -1.240 -0.132 -0.015 0.359 0.060
-0.357 0.251 -0.190 -0.131 -1.504 0.088 0.060 0.482
------------------------ 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 670.31862 1116.22855 922.34772 96.68698 -263.29404 -99.68896
Hartree 1102.56508 1595.28295 1447.96585 87.44533 -194.65325 -74.87568
E(xc) -172.92538 -173.01155 -173.20731 0.03902 -0.15208 -0.06625
Local -2210.25240 -3151.86249 -2822.25320 -181.56026 450.09306 172.65659
n-local -65.53825 -67.66703 -65.42489 -1.51147 -1.26888 -1.60044
augment 8.01767 8.52365 8.45984 0.20003 0.50267 0.43561
Kinetic 663.99384 669.56851 679.50708 -1.71223 8.70424 2.94370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1353146 -1.2519055 -0.9193930 -0.4125904 -0.0682832 -0.1954121
in kB -0.7602562 -0.4457277 -0.3273401 -0.1468984 -0.0243115 -0.0695744
external PRESSURE = -0.5111080 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
-----------------------------------------------------------------------------------------------
0.637E+02 -.594E+02 0.438E+02 -.655E+02 0.606E+02 -.461E+02 0.229E+01 -.109E+01 0.225E+01 -.623E-03 0.318E-05 -.313E-03
-.773E+02 -.183E+03 -.105E+03 0.705E+02 0.211E+03 0.125E+03 0.648E+01 -.274E+02 -.193E+02 0.916E-03 0.133E-02 -.315E-04
0.420E+02 0.177E+03 0.990E+02 -.376E+02 -.192E+03 -.128E+03 -.445E+01 0.146E+02 0.293E+02 -.634E-03 -.714E-03 -.199E-03
-.217E+03 0.403E+02 0.117E+02 0.223E+03 -.431E+02 -.128E+02 -.571E+01 0.251E+01 0.979E+00 0.129E-02 0.145E-03 -.341E-04
0.111E+03 -.974E+02 -.419E+02 -.109E+03 0.959E+02 0.407E+02 -.261E+01 0.149E+01 0.137E+01 -.416E-03 0.291E-03 0.867E-04
0.602E+02 0.138E+03 -.154E+03 -.615E+02 -.141E+03 0.160E+03 0.139E+01 0.305E+01 -.542E+01 -.163E-03 -.297E-03 0.211E-03
0.256E+02 -.164E+02 0.151E+03 -.253E+02 0.157E+02 -.148E+03 -.135E+00 0.848E+00 -.310E+01 -.593E-04 0.115E-03 -.442E-03
-.359E+02 0.685E+02 -.422E+01 0.355E+02 -.741E+02 0.469E+01 0.374E+00 0.555E+01 -.392E+00 0.145E-03 -.164E-03 -.112E-04
-.537E+02 -.993E+01 0.602E+02 0.556E+02 0.111E+02 -.653E+02 -.189E+01 -.112E+01 0.509E+01 0.223E-03 0.157E-03 -.146E-03
-.708E+02 -.171E+02 -.424E+02 0.746E+02 0.189E+02 0.461E+02 -.386E+01 -.182E+01 -.369E+01 0.255E-03 0.189E-03 0.543E-04
0.748E+02 -.832E+01 0.180E+02 -.793E+02 0.755E+01 -.201E+02 0.470E+01 0.734E+00 0.217E+01 -.827E-04 0.327E-04 -.411E-05
0.279E+02 -.987E+01 -.686E+02 -.284E+02 0.896E+01 0.738E+02 0.560E+00 0.977E+00 -.521E+01 -.748E-04 0.472E-04 0.570E-04
0.808E+01 -.758E+02 -.197E+01 -.687E+01 0.812E+02 0.146E+01 -.108E+01 -.532E+01 0.512E+00 -.334E-04 0.107E-03 0.512E-05
0.128E+02 0.813E+02 -.865E+01 -.133E+02 -.873E+02 0.781E+01 0.445E+00 0.570E+01 0.682E+00 -.198E-04 -.951E-04 0.217E-04
-.364E+02 0.134E+02 -.682E+02 0.406E+02 -.124E+02 0.722E+02 -.396E+01 -.885E+00 -.394E+01 0.119E-04 -.659E-04 0.104E-03
0.671E+02 0.229E+01 -.448E+02 -.723E+02 -.352E+00 0.470E+02 0.492E+01 -.179E+01 -.214E+01 -.880E-04 -.180E-04 0.545E-04
-.627E+01 -.614E+02 0.444E+02 0.730E+01 0.665E+02 -.461E+02 -.102E+01 -.507E+01 0.147E+01 0.164E-04 0.901E-04 -.843E-04
-.355E+02 0.337E+02 0.572E+02 0.390E+02 -.368E+02 -.595E+02 -.355E+01 0.316E+01 0.244E+01 0.190E-04 -.684E-05 -.905E-04
0.603E+02 0.116E+02 0.475E+02 -.654E+02 -.129E+02 -.495E+02 0.496E+01 0.131E+01 0.186E+01 -.423E-04 0.837E-05 -.546E-04
-.180E+02 -.228E+02 0.244E+01 0.179E+02 0.228E+02 -.240E+01 0.210E-01 0.107E-01 -.113E-01 0.774E-04 0.886E-04 -.164E-04
-----------------------------------------------------------------------------------------------
0.214E+01 0.458E+01 -.493E+01 -.284E-13 -.782E-13 -.728E-13 -.213E+01 -.460E+01 0.494E+01 0.719E-03 0.124E-02 -.832E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.95247 6.90834 7.21601 0.439608 0.049064 -0.035495
9.42791 7.44268 7.79172 -0.378184 0.298128 0.169913
7.74419 5.31106 7.57364 -0.060219 -0.292040 -0.106503
10.66468 6.81169 7.51429 0.281669 -0.329206 -0.167879
6.66494 7.99199 7.98761 -0.539560 -0.007884 0.221868
7.43426 4.70708 8.81204 0.039473 0.037743 0.193074
7.90301 6.98113 5.37357 0.195763 0.099931 -0.253888
10.58356 5.71496 7.59524 0.019165 -0.061908 0.077352
11.03147 7.03880 6.49894 -0.049991 0.075642 -0.016750
11.41531 7.16688 8.23539 -0.021429 0.014553 0.028993
5.67205 7.82460 7.51963 0.267618 -0.033489 0.091561
6.55320 7.78176 9.06485 0.022952 0.071700 -0.049575
6.88886 9.05953 7.87817 0.124014 0.087295 -0.002619
7.35112 3.62680 8.67577 0.002498 -0.261929 -0.152830
8.20570 4.88714 9.56980 0.238882 0.089833 0.130677
6.48201 5.06357 9.21852 -0.285388 0.150728 0.052253
8.11089 8.02003 5.08002 0.008916 0.050714 -0.167807
8.64129 6.32952 4.87665 -0.092113 0.049953 0.088416
6.90569 6.72018 5.00626 -0.135312 -0.071179 -0.125529
11.33310 9.88529 7.14744 -0.078362 -0.017652 0.024767
-----------------------------------------------------------------------------------
total drift: 0.008137 -0.016117 0.011432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.3553935931 eV
energy without entropy= -101.3285279132 energy(sigma->0) = -101.34643837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.678 0.979 0.333 1.990
2 1.240 2.930 0.012 4.182
3 1.237 2.944 0.012 4.194
4 0.666 1.455 0.042 2.163
5 0.671 1.508 0.017 2.195
6 0.667 1.465 0.042 2.174
7 0.672 1.516 0.017 2.205
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.160 0.002 0.000 0.162
12 0.161 0.002 0.000 0.163
13 0.162 0.002 0.000 0.164
14 0.169 0.002 0.000 0.171
15 0.168 0.002 0.000 0.170
16 0.169 0.002 0.000 0.171
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.163 0.002 0.000 0.165
20 0.096 0.000 0.000 0.096
--------------------------------------------------
tot 7.90 12.82 0.48 21.20
total amount of memory used by VASP MPI-rank0 254120. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1817. 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): 171.345
User time (sec): 157.119
System time (sec): 14.226
Elapsed time (sec): 172.541
Maximum memory used (kb): 838276.
Average memory used (kb): N/A
Minor page faults: 295470
Major page faults: 0
Voluntary context switches: 7677