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 2024.08.23 09:03:25
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 2
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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.354 0.482 0.476- 2 1.59 3 1.68 7 1.91 5 1.92
2 0.414 0.530 0.525- 1 1.59
3 0.333 0.378 0.505- 6 1.42 1 1.68
4 0.592 0.483 0.501- 10 1.08 20 1.08 9 1.09 8 1.09
5 0.274 0.550 0.496- 12 1.10 13 1.10 11 1.10 1 1.92
6 0.365 0.329 0.574- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.368 0.474 0.350- 17 1.10 18 1.10 19 1.10 1 1.91
8 0.581 0.415 0.524- 4 1.09
9 0.595 0.487 0.428- 4 1.09
10 0.641 0.501 0.523- 4 1.08
11 0.232 0.515 0.463- 5 1.10
12 0.265 0.554 0.569- 5 1.10
13 0.281 0.617 0.469- 5 1.10
14 0.373 0.260 0.551- 6 1.10
15 0.414 0.359 0.592- 6 1.10
16 0.333 0.328 0.634- 6 1.10
17 0.372 0.542 0.323- 7 1.10
18 0.414 0.437 0.338- 7 1.10
19 0.325 0.439 0.320- 7 1.10
20 0.557 0.530 0.529- 4 1.08
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)
0.353776860 0.482042160 0.475654090
0.414454220 0.530307190 0.524649350
0.333026000 0.377831530 0.504776000
0.591884360 0.482635620 0.500733300
0.273585500 0.549719780 0.496343810
0.365451220 0.329148890 0.573818490
0.367821270 0.474013950 0.349833760
0.581489490 0.415034400 0.523634140
0.594506090 0.486613210 0.428299800
0.641285570 0.500648200 0.523189630
0.231942360 0.515225880 0.463304780
0.265145360 0.553552950 0.568522790
0.281276580 0.616655560 0.468670190
0.372620240 0.259970490 0.551220270
0.413909780 0.359041940 0.591910580
0.333235300 0.327791010 0.633614310
0.372388100 0.541921460 0.323278770
0.414231740 0.436776410 0.338049820
0.325140780 0.438887990 0.319990510
0.557263950 0.530367890 0.529414030
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= 34
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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0.74E-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 11
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)
0.35377686 0.48204216 0.47565409
0.41445422 0.53030719 0.52464935
0.33302600 0.37783153 0.50477600
0.59188436 0.48263562 0.50073330
0.27358550 0.54971978 0.49634381
0.36545122 0.32914889 0.57381849
0.36782127 0.47401395 0.34983376
0.58148949 0.41503440 0.52363414
0.59450609 0.48661321 0.42829980
0.64128557 0.50064820 0.52318963
0.23194236 0.51522588 0.46330478
0.26514536 0.55355295 0.56852279
0.28127658 0.61665556 0.46867019
0.37262024 0.25997049 0.55122027
0.41390978 0.35904194 0.59191058
0.33323530 0.32779101 0.63361431
0.37238810 0.54192146 0.32327877
0.41423174 0.43677641 0.33804982
0.32514078 0.43888799 0.31999051
0.55726395 0.53036789 0.52941403
position of ions in cartesian coordinates (Angst):
7.07553720 7.23063240 7.13481135
8.28908440 7.95460785 7.86974025
6.66052000 5.66747295 7.57164000
11.83768720 7.23953430 7.51099950
5.47171000 8.24579670 7.44515715
7.30902440 4.93723335 8.60727735
7.35642540 7.11020925 5.24750640
11.62978980 6.22551600 7.85451210
11.89012180 7.29919815 6.42449700
12.82571140 7.50972300 7.84784445
4.63884720 7.72838820 6.94957170
5.30290720 8.30329425 8.52784185
5.62553160 9.24983340 7.03005285
7.45240480 3.89955735 8.26830405
8.27819560 5.38562910 8.87865870
6.66470600 4.91686515 9.50421465
7.44776200 8.12882190 4.84918155
8.28463480 6.55164615 5.07074730
6.50281560 6.58331985 4.79985765
11.14527900 7.95551835 7.94121045
--------------------------------------------------------------------------------------------------------
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 349497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1815. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. 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 1492
Maximum index for augmentation-charges 2258 (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) : 0.3710648E+03 (-0.9265034E+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 = 2295.20305860
-Hartree energ DENC = -3525.88250075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42183458
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01345775
eigenvalues EBANDS = -257.30269351
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.06482945 eV
energy without entropy = 371.05137170 energy(sigma->0) = 371.06034353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2883170E+03 (-0.2764870E+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 = 2295.20305860
-Hartree energ DENC = -3525.88250075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42183458
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02580754
eigenvalues EBANDS = -545.58043107
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.74782659 eV
energy without entropy = 82.77363414 energy(sigma->0) = 82.75642911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1736965E+03 (-0.1728225E+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 = 2295.20305860
-Hartree energ DENC = -3525.88250075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42183458
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -719.24630937
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94866311 eV
energy without entropy = -90.89224416 energy(sigma->0) = -90.92985679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2428674E+02 (-0.2421816E+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 = 2295.20305860
-Hartree energ DENC = -3525.88250075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42183458
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05441830
eigenvalues EBANDS = -743.53505175
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.23540484 eV
energy without entropy = -115.18098654 energy(sigma->0) = -115.21726540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6595942E+00 (-0.6591291E+00)
number of electron 44.9999993 magnetization
augmentation part 2.0670795 magnetization
Broyden mixing:
rms(total) = 0.19348E+01 rms(broyden)= 0.19339E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3525.88250075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.42183458
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05517059
eigenvalues EBANDS = -744.19389368
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.89499907 eV
energy without entropy = -115.83982847 energy(sigma->0) = -115.87660887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1027766E+02 (-0.3757142E+01)
number of electron 45.0000005 magnetization
augmentation part 1.7170735 magnetization
Broyden mixing:
rms(total) = 0.11402E+01 rms(broyden)= 0.11391E+01
rms(prec ) = 0.12192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3623.57291897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.20404815
PAW double counting = 2088.04562412 -2077.48542570
entropy T*S EENTRO = -0.03161092
eigenvalues EBANDS = -640.98887828
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.61733629 eV
energy without entropy = -105.58572538 energy(sigma->0) = -105.60679932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1273847E+01 (-0.1940249E+01)
number of electron 44.9999994 magnetization
augmentation part 1.7737725 magnetization
Broyden mixing:
rms(total) = 0.77721E+00 rms(broyden)= 0.77555E+00
rms(prec ) = 0.85448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
1.4573 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3658.07366114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.27125978
PAW double counting = 2797.52419446 -2787.02847860
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -607.19221000
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.34348914 eV
energy without entropy = -104.28707018 energy(sigma->0) = -104.32468282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1040433E+01 (-0.6872812E+00)
number of electron 45.0000000 magnetization
augmentation part 1.7062370 magnetization
Broyden mixing:
rms(total) = 0.39125E+00 rms(broyden)= 0.38992E+00
rms(prec ) = 0.41825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
1.9358 1.3217 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3682.56379495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.87800824
PAW double counting = 3304.77516880 -3294.36250806
entropy T*S EENTRO = -0.03743148
eigenvalues EBANDS = -583.20432382
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.30305596 eV
energy without entropy = -103.26562447 energy(sigma->0) = -103.29057880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3241389E+00 (-0.8620428E-01)
number of electron 45.0000000 magnetization
augmentation part 1.6973146 magnetization
Broyden mixing:
rms(total) = 0.14029E+00 rms(broyden)= 0.14020E+00
rms(prec ) = 0.16245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.1555 1.3692 0.7809 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3702.71298352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.09601910
PAW double counting = 3720.20833240 -3709.76241123
entropy T*S EENTRO = -0.04521612
eigenvalues EBANDS = -563.97448299
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.97891704 eV
energy without entropy = -102.93370092 energy(sigma->0) = -102.96384500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4373014E-01 (-0.3256965E-01)
number of electron 44.9999998 magnetization
augmentation part 1.7128371 magnetization
Broyden mixing:
rms(total) = 0.86898E-01 rms(broyden)= 0.86507E-01
rms(prec ) = 0.11090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.1774 1.3606 0.5232 0.7408 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3709.95751456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41643941
PAW double counting = 3807.03644374 -3796.57040418
entropy T*S EENTRO = -0.03132237
eigenvalues EBANDS = -557.04065426
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.93518690 eV
energy without entropy = -102.90386453 energy(sigma->0) = -102.92474611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1922624E-01 (-0.1667725E-01)
number of electron 45.0000000 magnetization
augmentation part 1.6991592 magnetization
Broyden mixing:
rms(total) = 0.65957E-01 rms(broyden)= 0.65719E-01
rms(prec ) = 0.81773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.9708 1.9708 1.0823 1.0823 0.5166 0.5166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3713.52527296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.52038184
PAW double counting = 3806.75125316 -3796.27968631
entropy T*S EENTRO = -0.04078565
eigenvalues EBANDS = -553.55367606
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91596066 eV
energy without entropy = -102.87517502 energy(sigma->0) = -102.90236545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1498511E-01 (-0.8075584E-02)
number of electron 44.9999998 magnetization
augmentation part 1.7111087 magnetization
Broyden mixing:
rms(total) = 0.38992E-01 rms(broyden)= 0.38869E-01
rms(prec ) = 0.53786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.2550 2.2550 1.1401 0.9514 0.9514 0.4804 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3719.50855305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.63287487
PAW double counting = 3781.30561728 -3770.80863691
entropy T*S EENTRO = -0.03181311
eigenvalues EBANDS = -547.70228994
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.90097555 eV
energy without entropy = -102.86916244 energy(sigma->0) = -102.89037118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6467075E-02 (-0.1154504E-02)
number of electron 44.9999999 magnetization
augmentation part 1.7071042 magnetization
Broyden mixing:
rms(total) = 0.35638E-01 rms(broyden)= 0.35609E-01
rms(prec ) = 0.46333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.3867 2.3867 1.3247 1.3247 0.8532 0.8532 0.4887 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3723.59953142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.72688838
PAW double counting = 3774.48107281 -3763.98117873
entropy T*S EENTRO = -0.03539385
eigenvalues EBANDS = -543.69819098
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89450848 eV
energy without entropy = -102.85911463 energy(sigma->0) = -102.88271053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2148896E-02 (-0.5190545E-02)
number of electron 45.0000000 magnetization
augmentation part 1.6963855 magnetization
Broyden mixing:
rms(total) = 0.54425E-01 rms(broyden)= 0.54165E-01
rms(prec ) = 0.62826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.5322 2.5322 1.3468 1.3468 0.9237 0.9237 0.5593 0.4944 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3727.67777587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.80310274
PAW double counting = 3775.42943049 -3764.92438284
entropy T*S EENTRO = -0.04938526
eigenvalues EBANDS = -539.68947194
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89665737 eV
energy without entropy = -102.84727212 energy(sigma->0) = -102.88019562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3256539E-02 (-0.8220887E-03)
number of electron 45.0000000 magnetization
augmentation part 1.6964254 magnetization
Broyden mixing:
rms(total) = 0.60845E-01 rms(broyden)= 0.60791E-01
rms(prec ) = 0.70432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
3.6519 2.3670 1.6117 1.2023 0.9722 0.9722 0.7075 0.7075 0.4965 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3729.83450142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83260056
PAW double counting = 3771.04848360 -3760.54029013
entropy T*S EENTRO = -0.04555982
eigenvalues EBANDS = -537.57247201
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89991391 eV
energy without entropy = -102.85435409 energy(sigma->0) = -102.88472730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) : 0.3091937E-03 (-0.2054069E-02)
number of electron 44.9999999 magnetization
augmentation part 1.7029086 magnetization
Broyden mixing:
rms(total) = 0.21214E-01 rms(broyden)= 0.20957E-01
rms(prec ) = 0.23313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
4.1225 2.4117 2.0177 1.1428 1.1428 0.7803 0.7803 0.8473 0.8473 0.4980
0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3731.56825912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84725140
PAW double counting = 3766.56150425 -3756.05226675
entropy T*S EENTRO = -0.03686844
eigenvalues EBANDS = -535.86279137
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89960472 eV
energy without entropy = -102.86273628 energy(sigma->0) = -102.88731524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6311741E-02 (-0.6492379E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7035496 magnetization
Broyden mixing:
rms(total) = 0.16114E-01 rms(broyden)= 0.16026E-01
rms(prec ) = 0.18753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
4.9490 2.6560 1.9065 1.9065 1.1467 1.1467 0.8445 0.8445 0.8334 0.8334
0.4980 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3732.62192124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.85013916
PAW double counting = 3766.73464705 -3756.22755183
entropy T*S EENTRO = -0.03646899
eigenvalues EBANDS = -534.81658592
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.90591646 eV
energy without entropy = -102.86944747 energy(sigma->0) = -102.89376013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8189252E-02 (-0.1618268E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7030411 magnetization
Broyden mixing:
rms(total) = 0.68198E-02 rms(broyden)= 0.67200E-02
rms(prec ) = 0.75248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
5.8241 2.9843 2.2530 1.6164 1.3683 1.0211 1.0211 0.8337 0.8337 0.8105
0.8105 0.4980 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.38507037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83362869
PAW double counting = 3766.52235422 -3756.01282786
entropy T*S EENTRO = -0.04001562
eigenvalues EBANDS = -534.04400008
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91410571 eV
energy without entropy = -102.87409009 energy(sigma->0) = -102.90076717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2650168E-02 (-0.3209193E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7023168 magnetization
Broyden mixing:
rms(total) = 0.75672E-02 rms(broyden)= 0.75577E-02
rms(prec ) = 0.81244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
6.5010 3.1918 2.2192 1.8836 1.2653 1.2653 0.8752 0.8752 0.9926 0.9926
0.4980 0.4980 0.7684 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.85676424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84008166
PAW double counting = 3768.06246107 -3757.55539650
entropy T*S EENTRO = -0.04019610
eigenvalues EBANDS = -533.57876708
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91675588 eV
energy without entropy = -102.87655978 energy(sigma->0) = -102.90335718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2096004E-02 (-0.3607614E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7016776 magnetization
Broyden mixing:
rms(total) = 0.51426E-02 rms(broyden)= 0.51370E-02
rms(prec ) = 0.55726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
6.8971 3.3454 2.1373 2.1373 1.3054 1.3054 0.8387 0.8387 1.1061 1.0193
1.0193 0.4980 0.4980 0.7653 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.97027116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83650981
PAW double counting = 3767.85660329 -3757.34979685
entropy T*S EENTRO = -0.04039535
eigenvalues EBANDS = -533.46332692
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91885188 eV
energy without entropy = -102.87845653 energy(sigma->0) = -102.90538676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1141011E-02 (-0.1382642E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7023760 magnetization
Broyden mixing:
rms(total) = 0.28951E-02 rms(broyden)= 0.28498E-02
rms(prec ) = 0.32931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
7.4046 3.9860 2.4455 1.9627 1.6417 1.2525 1.2525 0.8479 0.8479 1.1405
1.1405 0.4980 0.4980 0.7732 0.7732 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.96661458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83311942
PAW double counting = 3767.38078807 -3756.87351190
entropy T*S EENTRO = -0.03895534
eigenvalues EBANDS = -533.46664387
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.91999289 eV
energy without entropy = -102.88103755 energy(sigma->0) = -102.90700778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8688025E-03 (-0.2696740E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7021294 magnetization
Broyden mixing:
rms(total) = 0.26755E-02 rms(broyden)= 0.26641E-02
rms(prec ) = 0.30089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.1203 4.3188 2.3949 2.3949 1.9197 1.1223 1.1223 0.8403 0.8403 1.1170
1.1170 0.4980 0.4980 0.9399 0.8303 0.8303 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.98080057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83137754
PAW double counting = 3767.70509437 -3757.19719884
entropy T*S EENTRO = -0.03936582
eigenvalues EBANDS = -533.45179369
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92086170 eV
energy without entropy = -102.88149588 energy(sigma->0) = -102.90773976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2525201E-03 (-0.3335489E-05)
number of electron 44.9999999 magnetization
augmentation part 1.7023267 magnetization
Broyden mixing:
rms(total) = 0.27897E-02 rms(broyden)= 0.27853E-02
rms(prec ) = 0.29224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
8.2470 4.6436 2.5138 2.5138 1.5723 1.5723 1.3103 1.3103 0.8456 0.8456
1.1153 1.1153 1.0291 0.4980 0.4980 0.8033 0.8033 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.97105382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83047617
PAW double counting = 3767.56342748 -3757.05548553
entropy T*S EENTRO = -0.03890298
eigenvalues EBANDS = -533.46140084
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92111422 eV
energy without entropy = -102.88221123 energy(sigma->0) = -102.90814655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.2259988E-03 (-0.3158168E-05)
number of electron 44.9999999 magnetization
augmentation part 1.7022870 magnetization
Broyden mixing:
rms(total) = 0.45264E-03 rms(broyden)= 0.41774E-03
rms(prec ) = 0.50192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7952
8.3498 5.0817 2.6481 2.6481 1.8770 1.8770 1.2070 1.2070 0.8462 0.8462
1.1535 1.1535 0.9822 0.9822 0.4980 0.4980 0.7899 0.7899 0.6739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.97388446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.82995505
PAW double counting = 3767.70293550 -3757.19473696
entropy T*S EENTRO = -0.03927987
eigenvalues EBANDS = -533.45815479
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92134021 eV
energy without entropy = -102.88206034 energy(sigma->0) = -102.90824692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9646218E-04 (-0.4829094E-06)
number of electron 44.9999999 magnetization
augmentation part 1.7022025 magnetization
Broyden mixing:
rms(total) = 0.72245E-03 rms(broyden)= 0.71442E-03
rms(prec ) = 0.75655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
8.5282 5.2859 2.9510 2.4757 1.8635 1.8635 1.2946 1.2946 1.2329 1.2329
0.8466 0.8466 1.0088 1.0088 0.4980 0.4980 0.9698 0.8011 0.8011 0.6846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3733.99003472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83034097
PAW double counting = 3767.76049745 -3757.25238847
entropy T*S EENTRO = -0.03946209
eigenvalues EBANDS = -533.44221513
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92143668 eV
energy without entropy = -102.88197458 energy(sigma->0) = -102.90828265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3950959E-04 (-0.1012338E-06)
number of electron 44.9999999 magnetization
augmentation part 1.7021880 magnetization
Broyden mixing:
rms(total) = 0.58829E-03 rms(broyden)= 0.58810E-03
rms(prec ) = 0.62451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
8.7305 5.6017 3.4929 2.3924 2.2590 2.2590 1.3570 1.3570 1.2279 1.2279
0.8470 0.8470 1.1662 1.0175 1.0175 0.4980 0.4980 0.9853 0.7986 0.7986
0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3734.00175691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83058756
PAW double counting = 3767.62549077 -3757.11757135
entropy T*S EENTRO = -0.03944180
eigenvalues EBANDS = -533.43060977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92147619 eV
energy without entropy = -102.88203438 energy(sigma->0) = -102.90832892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4350787E-04 (-0.2280948E-06)
number of electron 44.9999999 magnetization
augmentation part 1.7021891 magnetization
Broyden mixing:
rms(total) = 0.25549E-03 rms(broyden)= 0.25347E-03
rms(prec ) = 0.27245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
8.7758 5.8227 3.5511 2.5200 2.1369 1.6488 1.6488 1.7740 1.2296 1.2296
0.8467 0.8467 1.1516 1.0596 1.0596 0.4980 0.4980 0.9031 0.9031 0.7954
0.7954 0.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3734.01064611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83067918
PAW double counting = 3767.51439859 -3757.00659702
entropy T*S EENTRO = -0.03939143
eigenvalues EBANDS = -533.42178821
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92151969 eV
energy without entropy = -102.88212826 energy(sigma->0) = -102.90838922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5902102E-05 (-0.2639081E-07)
number of electron 44.9999999 magnetization
augmentation part 1.7021891 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2295.20305860
-Hartree energ DENC = -3734.00592680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83053106
PAW double counting = 3767.56291864 -3757.05506130
entropy T*S EENTRO = -0.03935222
eigenvalues EBANDS = -533.42646028
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92152560 eV
energy without entropy = -102.88217337 energy(sigma->0) = -102.90840819
--------------------------------------------------------------------------------------------------------
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 -93.4504 2 -79.1048 3 -80.7464 4 -57.4350 5 -58.7280
6 -59.7250 7 -58.6424 8 -41.1475 9 -41.1535 10 -41.1631
11 -42.2521 12 -42.1941 13 -42.2024 14 -42.0391 15 -41.9017
16 -42.0758 17 -42.1615 18 -42.1427 19 -42.1946 20 -40.9810
E-fermi : -6.0821 XC(G=0): -0.6005 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3538 2.00000
2 -22.3266 2.00000
3 -17.7384 2.00000
4 -17.1019 2.00000
5 -16.7598 2.00000
6 -16.5228 2.00000
7 -12.5521 2.00000
8 -10.9949 2.00000
9 -10.9907 2.00000
10 -10.4717 2.00000
11 -10.2780 2.00000
12 -10.0123 2.00000
13 -9.9272 2.00000
14 -9.6230 2.00000
15 -9.0354 2.00000
16 -8.9286 2.00000
17 -8.6550 2.00000
18 -8.2490 2.00000
19 -7.8296 2.00000
20 -7.2967 2.00000
21 -6.7569 2.00002
22 -6.2669 2.03067
23 -6.0784 0.96931
24 -0.6501 0.00000
25 -0.1470 0.00000
26 -0.0107 0.00000
27 0.1592 0.00000
28 0.3118 0.00000
29 0.3660 0.00000
30 0.4844 0.00000
31 0.6062 0.00000
32 0.7042 0.00000
33 0.7570 0.00000
34 0.8292 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
19.614 27.372 -0.012 -0.004 -0.011 -0.023 -0.007 -0.021
27.372 38.204 -0.017 -0.005 -0.015 -0.032 -0.009 -0.029
-0.012 -0.017 4.356 -0.000 0.001 8.127 -0.000 0.002
-0.004 -0.005 -0.000 4.355 0.001 -0.000 8.124 0.002
-0.011 -0.015 0.001 0.001 4.356 0.002 0.002 8.126
-0.023 -0.032 8.127 -0.000 0.002 15.170 -0.000 0.004
-0.007 -0.009 -0.000 8.124 0.002 -0.000 15.165 0.004
-0.021 -0.029 0.002 0.002 8.126 0.004 0.004 15.169
total augmentation occupancy for first ion, spin component: 1
10.525 -5.269 -0.266 1.179 1.107 0.109 -0.516 -0.491
-5.269 2.837 0.276 -0.794 -0.687 -0.095 0.332 0.301
-0.266 0.276 5.335 0.273 1.124 -1.705 -0.090 -0.478
1.179 -0.794 0.273 4.411 0.681 -0.089 -1.253 -0.274
1.107 -0.687 1.124 0.681 5.185 -0.476 -0.275 -1.582
0.109 -0.095 -1.705 -0.089 -0.476 0.569 0.032 0.195
-0.516 0.332 -0.090 -1.253 -0.275 0.032 0.376 0.112
-0.491 0.301 -0.478 -0.274 -1.582 0.195 0.112 0.512
------------------------ 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 620.97597 944.09090 730.13549 10.62741 -256.33179 123.96581
Hartree 1119.03794 1383.77819 1231.18533 -8.53224 -187.97237 67.08024
E(xc) -172.97718 -172.62105 -172.88915 0.07588 -0.28789 0.22787
Local -2185.80839 -2765.88549 -2405.97070 -0.20003 438.65413 -186.18401
n-local -64.63575 -66.42774 -64.27646 -0.52332 0.51980 0.57798
augment 7.84446 7.89726 7.66518 0.28355 0.10045 -0.00894
Kinetic 672.25485 665.12668 670.25947 -1.73615 5.33267 -5.18630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6225808 -2.3557435 -2.2053216 -0.0048927 0.0150034 0.4726539
in kB -0.5777027 -0.8387375 -0.7851814 -0.0017420 0.0053418 0.1682834
external PRESSURE = -0.7338739 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
-----------------------------------------------------------------------------------------------
0.432E+02 -.451E+02 0.516E+02 -.380E+02 0.495E+02 -.492E+02 -.515E+01 -.439E+01 -.232E+01 0.321E-03 0.366E-03 0.112E-03
-.159E+03 -.160E+03 -.107E+03 0.186E+03 0.177E+03 0.123E+03 -.271E+02 -.177E+02 -.161E+02 -.343E-03 -.969E-04 -.858E-04
0.150E+03 0.135E+03 0.584E+02 -.175E+03 -.144E+03 -.787E+02 0.253E+02 0.901E+01 0.203E+02 -.667E-04 0.484E-04 -.208E-03
-.729E+02 -.683E+00 0.229E+00 0.718E+02 0.877E+00 -.127E+00 0.138E+01 -.209E+00 -.110E+00 -.200E-03 0.168E-04 -.736E-06
0.117E+03 -.820E+02 -.136E+02 -.116E+03 0.819E+02 0.136E+02 -.359E+00 0.109E+00 -.753E-02 0.240E-03 0.295E-03 0.666E-04
-.435E+02 0.146E+03 -.134E+03 0.471E+02 -.150E+03 0.139E+03 -.353E+01 0.349E+01 -.496E+01 -.302E-05 0.273E-03 -.191E-03
-.724E+01 -.625E+01 0.136E+03 0.724E+01 0.632E+01 -.136E+03 -.544E-02 -.576E-01 -.523E+00 0.146E-03 0.228E-03 0.122E-03
-.985E+01 0.524E+02 -.183E+02 0.862E+01 -.578E+02 0.200E+02 0.104E+01 0.516E+01 -.179E+01 -.312E-04 0.314E-04 -.527E-05
-.205E+02 -.373E+01 0.565E+02 0.204E+02 0.401E+01 -.623E+02 -.343E+00 -.335E+00 0.555E+01 -.420E-04 0.360E-05 0.232E-04
-.629E+02 -.147E+02 -.180E+02 0.688E+02 0.163E+02 0.201E+02 -.523E+01 -.146E+01 -.176E+01 -.534E-04 -.116E-05 -.148E-05
0.695E+02 0.119E+02 0.246E+02 -.736E+02 -.145E+02 -.270E+02 0.420E+01 0.257E+01 0.245E+01 0.165E-03 0.132E-03 0.885E-04
0.329E+02 -.199E+02 -.628E+02 -.338E+02 0.202E+02 0.683E+02 0.858E+00 -.322E+00 -.547E+01 0.842E-04 0.385E-04 -.159E-03
0.140E+02 -.695E+02 0.196E+02 -.132E+02 0.746E+02 -.217E+02 -.770E+00 -.509E+01 0.205E+01 0.365E-04 -.160E-03 0.869E-04
-.117E+02 0.790E+02 0.470E+01 0.125E+02 -.843E+02 -.642E+01 -.743E+00 0.531E+01 0.172E+01 0.187E-04 -.358E-04 -.301E-04
-.603E+02 0.339E+01 -.384E+02 0.653E+02 -.107E+01 0.398E+02 -.500E+01 -.232E+01 -.144E+01 0.835E-04 0.981E-04 0.205E-04
0.348E+02 0.211E+02 -.691E+02 -.380E+02 -.212E+02 0.736E+02 0.321E+01 0.122E+00 -.451E+01 -.232E-04 0.256E-04 0.726E-04
-.614E+01 -.564E+02 0.470E+02 0.664E+01 0.615E+02 -.490E+02 -.502E+00 -.512E+01 0.203E+01 0.232E-04 -.698E-04 0.802E-04
-.518E+02 0.301E+02 0.380E+02 0.564E+02 -.329E+02 -.390E+02 -.469E+01 0.280E+01 0.914E+00 -.682E-04 0.796E-04 0.295E-04
0.455E+02 0.278E+02 0.517E+02 -.498E+02 -.304E+02 -.539E+02 0.424E+01 0.266E+01 0.227E+01 0.121E-03 0.672E-04 0.384E-04
0.900E+01 -.400E+02 -.241E+02 -.131E+02 0.439E+02 0.264E+02 0.368E+01 -.379E+01 -.231E+01 -.648E-04 0.149E-05 -.198E-05
-----------------------------------------------------------------------------------------------
0.943E+01 0.953E+01 0.401E+01 0.782E-13 -.711E-14 0.249E-13 -.943E+01 -.954E+01 -.401E+01 0.344E-03 0.134E-02 0.569E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.07554 7.23063 7.13481 -0.008755 0.017007 0.007024
8.28908 7.95461 7.86974 -0.014356 -0.010637 0.007588
6.66052 5.66747 7.57164 0.014493 0.025617 -0.007787
11.83769 7.23953 7.51100 0.310861 -0.014555 -0.008370
5.47171 8.24580 7.44516 0.012776 -0.006895 -0.003941
7.30902 4.93723 8.60728 0.003498 -0.001111 0.003338
7.35643 7.11021 5.24751 -0.001009 0.004244 0.016814
11.62979 6.22552 7.85451 -0.184235 -0.159587 -0.047660
11.89012 7.29920 6.42450 -0.379276 -0.057602 -0.272147
12.82571 7.50972 7.84784 0.720008 0.110175 0.381372
4.63885 7.72839 6.94957 0.011804 0.001701 0.004645
5.30291 8.30329 8.52784 -0.001003 -0.000950 -0.015694
5.62553 9.24983 7.03005 -0.009807 -0.013012 0.004172
7.45240 3.89956 8.26830 0.001071 -0.005659 -0.000674
8.27820 5.38563 8.87866 -0.004446 -0.001503 -0.001308
6.66471 4.91687 9.50421 0.000100 0.001442 0.004162
7.44776 8.12882 4.84918 -0.000566 -0.010124 -0.002058
8.28463 6.55165 5.07075 -0.008871 0.004594 -0.005412
6.50282 6.58332 4.79986 0.009772 0.004886 -0.002177
11.14528 7.95552 7.94121 -0.472060 0.111967 -0.061889
-----------------------------------------------------------------------------------
total drift: -0.001884 -0.006161 -0.001434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -102.9215255961 eV
energy without entropy= -102.8821733717 energy(sigma->0) = -102.90840819
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.682 0.987 0.332 2.001
2 1.284 2.776 0.007 4.067
3 1.246 2.912 0.012 4.170
4 0.675 1.537 0.022 2.234
5 0.676 1.476 0.017 2.169
6 0.668 1.451 0.040 2.159
7 0.675 1.481 0.017 2.174
8 0.165 0.002 0.000 0.168
9 0.166 0.002 0.000 0.168
10 0.169 0.002 0.000 0.171
11 0.161 0.002 0.000 0.164
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.161 0.002 0.000 0.164
20 0.165 0.002 0.000 0.167
--------------------------------------------------
tot 8.04 12.65 0.45 21.13
total amount of memory used by VASP MPI-rank0 349497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1815. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 80.924
User time (sec): 74.206
System time (sec): 6.718
Elapsed time (sec): 84.022
Maximum memory used (kb): 1150816.
Average memory used (kb): N/A
Minor page faults: 166057
Major page faults: 0
Voluntary context switches: 6987