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 09:03:23
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 0.364 0.471 0.472- 2 1.64 3 1.66 5 1.87 7 1.87
2 0.432 0.509 0.519- 4 1.42 1 1.64
3 0.346 0.368 0.505- 6 1.42 1 1.66
4 0.500 0.503 0.496- 20 1.10 9 1.12 8 1.12 2 1.42
5 0.291 0.541 0.505- 13 1.09 12 1.09 11 1.10 1 1.87
6 0.371 0.321 0.581- 15 1.10 14 1.10 16 1.10 3 1.42
7 0.370 0.465 0.347- 18 1.09 17 1.09 19 1.10 1 1.87
8 0.526 0.448 0.533- 4 1.12
9 0.508 0.489 0.423- 4 1.12
10 0.731 0.545 0.425-
11 0.247 0.508 0.475- 5 1.10
12 0.283 0.544 0.577- 5 1.09
13 0.293 0.609 0.479- 5 1.09
14 0.378 0.251 0.563- 6 1.10
15 0.418 0.350 0.603- 6 1.10
16 0.335 0.325 0.637- 6 1.10
17 0.376 0.531 0.318- 7 1.09
18 0.413 0.424 0.326- 7 1.09
19 0.326 0.434 0.318- 7 1.10
20 0.525 0.567 0.512- 4 1.10
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)
0.363528200 0.470917900 0.471695770
0.431845770 0.508562080 0.519406430
0.346485390 0.367566350 0.505004420
0.500306660 0.502939760 0.495713670
0.290697720 0.541267390 0.504806830
0.370585540 0.321221670 0.580937650
0.370479910 0.464679170 0.347407110
0.526193730 0.447720230 0.532674610
0.507940400 0.488878650 0.423406190
0.731051550 0.544769650 0.425461530
0.247238500 0.508272850 0.474792290
0.282985530 0.543852310 0.576865100
0.293323740 0.609330170 0.479266050
0.378235980 0.250883910 0.563130990
0.418239280 0.349515220 0.603291910
0.334881130 0.324508810 0.636785330
0.375634580 0.530941120 0.317786420
0.413077760 0.424364930 0.325962130
0.325771450 0.434221680 0.318207220
0.524935620 0.566558010 0.512386760
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)
0.36352820 0.47091790 0.47169577
0.43184577 0.50856208 0.51940643
0.34648539 0.36756635 0.50500442
0.50030666 0.50293976 0.49571367
0.29069772 0.54126739 0.50480683
0.37058554 0.32122167 0.58093765
0.37047991 0.46467917 0.34740711
0.52619373 0.44772023 0.53267461
0.50794040 0.48887865 0.42340619
0.73105155 0.54476965 0.42546153
0.24723850 0.50827285 0.47479229
0.28298553 0.54385231 0.57686510
0.29332374 0.60933017 0.47926605
0.37823598 0.25088391 0.56313099
0.41823928 0.34951522 0.60329191
0.33488113 0.32450881 0.63678533
0.37563458 0.53094112 0.31778642
0.41307776 0.42436493 0.32596213
0.32577145 0.43422168 0.31820722
0.52493562 0.56655801 0.51238676
position of ions in cartesian coordinates (Angst):
7.27056400 7.06376850 7.07543655
8.63691540 7.62843120 7.79109645
6.92970780 5.51349525 7.57506630
10.00613320 7.54409640 7.43570505
5.81395440 8.11901085 7.57210245
7.41171080 4.81832505 8.71406475
7.40959820 6.97018755 5.21110665
10.52387460 6.71580345 7.99011915
10.15880800 7.33317975 6.35109285
14.62103100 8.17154475 6.38192295
4.94477000 7.62409275 7.12188435
5.65971060 8.15778465 8.65297650
5.86647480 9.13995255 7.18899075
7.56471960 3.76325865 8.44696485
8.36478560 5.24272830 9.04937865
6.69762260 4.86763215 9.55177995
7.51269160 7.96411680 4.76679630
8.26155520 6.36547395 4.88943195
6.51542900 6.51332520 4.77310830
10.49871240 8.49837015 7.68580140
--------------------------------------------------------------------------------------------------------
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 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. 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 1491
Maximum index for augmentation-charges 2265 (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) : 0.3751860E+03 (-0.9283807E+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 = 2638.13346037
-Hartree energ DENC = -3864.82529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22972879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00903827
eigenvalues EBANDS = -257.95455112
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.18597988 eV
energy without entropy = 375.19501815 energy(sigma->0) = 375.18899263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2866968E+03 (-0.2703309E+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 = 2638.13346037
-Hartree energ DENC = -3864.82529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22972879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02631077
eigenvalues EBANDS = -544.63409863
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.48915987 eV
energy without entropy = 88.51547064 energy(sigma->0) = 88.49793013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1752317E+03 (-0.1738585E+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 = 2638.13346037
-Hartree energ DENC = -3864.82529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22972879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.83568282
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.74253251 eV
energy without entropy = -86.68611355 energy(sigma->0) = -86.72372619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2627045E+02 (-0.2620823E+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 = 2638.13346037
-Hartree energ DENC = -3864.82529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22972879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -746.10613454
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.01298423 eV
energy without entropy = -112.95656527 energy(sigma->0) = -112.99417791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7053335E+00 (-0.7049891E+00)
number of electron 44.9999985 magnetization
augmentation part 2.1245351 magnetization
Broyden mixing:
rms(total) = 0.19282E+01 rms(broyden)= 0.19265E+01
rms(prec ) = 0.21024E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -3864.82529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22972879
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -746.81146804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.71831773 eV
energy without entropy = -113.66189877 energy(sigma->0) = -113.69951141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1039301E+02 (-0.2510472E+01)
number of electron 44.9999985 magnetization
augmentation part 1.8306525 magnetization
Broyden mixing:
rms(total) = 0.94067E+00 rms(broyden)= 0.94044E+00
rms(prec ) = 0.99966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
1.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -3962.21914076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.70620643
PAW double counting = 2099.15884378 -2088.65043210
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -643.40659229
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.32530682 eV
energy without entropy = -103.26888787 energy(sigma->0) = -103.30650051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1538082E+01 (-0.4319355E+00)
number of electron 44.9999985 magnetization
augmentation part 1.7661543 magnetization
Broyden mixing:
rms(total) = 0.45319E+00 rms(broyden)= 0.45307E+00
rms(prec ) = 0.48058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
1.3745 1.7521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4012.84966707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.66517934
PAW double counting = 3067.20727031 -3056.92635841
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.96945698
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.78722469 eV
energy without entropy = -101.73080573 energy(sigma->0) = -101.76841837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4374017E+00 (-0.5619165E-01)
number of electron 44.9999985 magnetization
augmentation part 1.7872171 magnetization
Broyden mixing:
rms(total) = 0.11027E+00 rms(broyden)= 0.11024E+00
rms(prec ) = 0.13337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.3157 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4036.81619450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.09672338
PAW double counting = 3617.68976866 -3607.36854973
entropy T*S EENTRO = -0.05534997
eigenvalues EBANDS = -571.03844795
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34982302 eV
energy without entropy = -101.29447306 energy(sigma->0) = -101.33137303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9462631E-01 (-0.9464277E-02)
number of electron 44.9999984 magnetization
augmentation part 1.7606851 magnetization
Broyden mixing:
rms(total) = 0.89945E-01 rms(broyden)= 0.89800E-01
rms(prec ) = 0.10739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
2.2721 1.2721 1.0335 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4051.77280476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.82824252
PAW double counting = 3798.96745887 -3788.67651717
entropy T*S EENTRO = -0.06157395
eigenvalues EBANDS = -556.68222929
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25519671 eV
energy without entropy = -101.19362276 energy(sigma->0) = -101.23467206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.8027313E-02 (-0.1402361E-02)
number of electron 44.9999985 magnetization
augmentation part 1.7833530 magnetization
Broyden mixing:
rms(total) = 0.65385E-01 rms(broyden)= 0.65131E-01
rms(prec ) = 0.92464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.1677 1.7581 1.1111 1.1111 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4051.27347862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.80709693
PAW double counting = 3784.70211638 -3774.39245908
entropy T*S EENTRO = -0.03528020
eigenvalues EBANDS = -557.21344651
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26322402 eV
energy without entropy = -101.22794383 energy(sigma->0) = -101.25146396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2357940E-01 (-0.8676083E-03)
number of electron 44.9999985 magnetization
augmentation part 1.7758453 magnetization
Broyden mixing:
rms(total) = 0.29856E-01 rms(broyden)= 0.29847E-01
rms(prec ) = 0.48022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.3732 2.3732 1.1441 1.1441 1.0785 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4057.01661108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.95084882
PAW double counting = 3784.96652264 -3774.64345314
entropy T*S EENTRO = -0.04366297
eigenvalues EBANDS = -551.59551598
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23964463 eV
energy without entropy = -101.19598166 energy(sigma->0) = -101.22509031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8699970E-02 (-0.8382265E-03)
number of electron 44.9999984 magnetization
augmentation part 1.7369271 magnetization
Broyden mixing:
rms(total) = 0.19251E+00 rms(broyden)= 0.19213E+00
rms(prec ) = 0.23822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.3568 2.3568 1.1946 1.1946 1.1760 0.5517 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4063.40705893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08643217
PAW double counting = 3772.40164274 -3762.07062147
entropy T*S EENTRO = -0.07644707
eigenvalues EBANDS = -545.32451912
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24834460 eV
energy without entropy = -101.17189753 energy(sigma->0) = -101.22286224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8166451E-04 (-0.1653748E-02)
number of electron 44.9999985 magnetization
augmentation part 1.7831615 magnetization
Broyden mixing:
rms(total) = 0.75634E-01 rms(broyden)= 0.74767E-01
rms(prec ) = 0.93943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.6886 2.6886 1.4051 1.1320 1.1320 1.0008 0.5003 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4062.60676967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.07837399
PAW double counting = 3771.53652876 -3761.19874277
entropy T*S EENTRO = -0.03559714
eigenvalues EBANDS = -546.16428319
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24826293 eV
energy without entropy = -101.21266579 energy(sigma->0) = -101.23639722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1384682E-02 (-0.3861695E-03)
number of electron 44.9999985 magnetization
augmentation part 1.7833912 magnetization
Broyden mixing:
rms(total) = 0.83904E-01 rms(broyden)= 0.83857E-01
rms(prec ) = 0.10403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
3.5020 2.5020 1.4149 1.2401 1.2401 1.0608 0.6763 0.6763 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4065.76378046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13929193
PAW double counting = 3767.50825321 -3757.17220906
entropy T*S EENTRO = -0.03144868
eigenvalues EBANDS = -543.07198163
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24964762 eV
energy without entropy = -101.21819893 energy(sigma->0) = -101.23916472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5584254E-02 (-0.2900831E-03)
number of electron 44.9999985 magnetization
augmentation part 1.7792577 magnetization
Broyden mixing:
rms(total) = 0.65211E-01 rms(broyden)= 0.65210E-01
rms(prec ) = 0.81447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
3.9071 2.4991 1.9138 1.4439 1.0666 1.0666 1.0418 0.7438 0.5543 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4068.37120084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17403850
PAW double counting = 3760.64604472 -3750.31092305
entropy T*S EENTRO = -0.03537497
eigenvalues EBANDS = -540.48887481
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24406336 eV
energy without entropy = -101.20868840 energy(sigma->0) = -101.23227171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.1953147E-02 (-0.1418789E-03)
number of electron 44.9999985 magnetization
augmentation part 1.7635837 magnetization
Broyden mixing:
rms(total) = 0.29855E-01 rms(broyden)= 0.29433E-01
rms(prec ) = 0.36755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
4.6549 2.5596 2.1929 1.5021 0.9624 0.9624 1.1205 1.1205 0.9187 0.5439
0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.00139192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.18406079
PAW double counting = 3758.65029262 -3748.31336706
entropy T*S EENTRO = -0.05679657
eigenvalues EBANDS = -538.85104144
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24601651 eV
energy without entropy = -101.18921994 energy(sigma->0) = -101.22708432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5832419E-02 (-0.3580086E-04)
number of electron 44.9999985 magnetization
augmentation part 1.7607780 magnetization
Broyden mixing:
rms(total) = 0.46022E-01 rms(broyden)= 0.45983E-01
rms(prec ) = 0.57123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
5.5641 2.7290 2.2145 1.9941 1.1069 1.1069 1.2071 1.2071 0.9622 0.2810
0.5624 0.7081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.54581524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.18157773
PAW double counting = 3760.20084284 -3749.86372448
entropy T*S EENTRO = -0.05956449
eigenvalues EBANDS = -538.30739236
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25184893 eV
energy without entropy = -101.19228443 energy(sigma->0) = -101.23199410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2802257E-02 (-0.5214259E-04)
number of electron 44.9999985 magnetization
augmentation part 1.7686484 magnetization
Broyden mixing:
rms(total) = 0.26455E-02 rms(broyden)= 0.16362E-02
rms(prec ) = 0.24928E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
6.2076 3.2454 2.2400 2.0696 1.0529 1.0529 0.2810 1.2962 1.1599 1.1599
1.0087 0.5600 0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.71274242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17521409
PAW double counting = 3763.66805642 -3753.33048620
entropy T*S EENTRO = -0.05088178
eigenvalues EBANDS = -538.14603838
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25465118 eV
energy without entropy = -101.20376940 energy(sigma->0) = -101.23769059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2699635E-02 (-0.3974813E-04)
number of electron 44.9999985 magnetization
augmentation part 1.7714373 magnetization
Broyden mixing:
rms(total) = 0.15492E-01 rms(broyden)= 0.15446E-01
rms(prec ) = 0.19151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
6.5605 3.2450 2.3265 2.1788 1.5693 1.1458 1.1458 1.1934 1.1934 0.2810
0.9535 0.7994 0.7994 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.65604990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16686510
PAW double counting = 3764.54887427 -3754.21099098
entropy T*S EENTRO = -0.04783903
eigenvalues EBANDS = -538.20043736
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25735082 eV
energy without entropy = -101.20951179 energy(sigma->0) = -101.24140448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9496764E-03 (-0.9562343E-05)
number of electron 44.9999985 magnetization
augmentation part 1.7683353 magnetization
Broyden mixing:
rms(total) = 0.34709E-02 rms(broyden)= 0.33886E-02
rms(prec ) = 0.43156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
7.2805 3.7473 2.3953 2.3953 1.5565 1.1146 1.1146 1.2831 1.2831 0.2810
0.9624 0.9624 0.9618 0.5595 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.78511800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16626260
PAW double counting = 3763.61204345 -3753.27400576
entropy T*S EENTRO = -0.05181038
eigenvalues EBANDS = -538.06789949
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25830050 eV
energy without entropy = -101.20649012 energy(sigma->0) = -101.24103037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6289517E-03 (-0.6202631E-05)
number of electron 44.9999985 magnetization
augmentation part 1.7684821 magnetization
Broyden mixing:
rms(total) = 0.15109E-02 rms(broyden)= 0.15098E-02
rms(prec ) = 0.19518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8358
7.6225 4.2908 2.5411 2.5411 1.9929 0.2810 1.0948 1.0948 1.2408 1.2408
1.0928 1.0928 0.9497 0.9497 0.5594 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.79375912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16545059
PAW double counting = 3762.93659083 -3752.59874614
entropy T*S EENTRO = -0.05140043
eigenvalues EBANDS = -538.05929225
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25892945 eV
energy without entropy = -101.20752902 energy(sigma->0) = -101.24179597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3923852E-03 (-0.2801595E-05)
number of electron 44.9999985 magnetization
augmentation part 1.7676290 magnetization
Broyden mixing:
rms(total) = 0.56174E-02 rms(broyden)= 0.56125E-02
rms(prec ) = 0.70245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
8.0519 4.5462 2.5383 2.5383 1.9567 1.1274 1.1274 1.2305 1.2305 0.2810
1.2628 1.0342 1.0342 0.9636 0.5592 0.8117 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.84882010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16650580
PAW double counting = 3762.70135243 -3752.36389710
entropy T*S EENTRO = -0.05221272
eigenvalues EBANDS = -538.00447723
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25932183 eV
energy without entropy = -101.20710911 energy(sigma->0) = -101.24191759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6092343E-04 (-0.6488294E-06)
number of electron 44.9999985 magnetization
augmentation part 1.7686720 magnetization
Broyden mixing:
rms(total) = 0.59931E-03 rms(broyden)= 0.52964E-03
rms(prec ) = 0.65792E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
8.3608 4.7959 2.5523 2.5523 1.8731 1.3931 1.3931 1.1146 1.1146 1.3896
0.2810 1.0536 1.0536 1.0307 0.8677 0.8677 0.5592 0.7743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81019134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16539801
PAW double counting = 3762.81847962 -3752.48091837
entropy T*S EENTRO = -0.05096632
eigenvalues EBANDS = -538.04341143
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25938276 eV
energy without entropy = -101.20841643 energy(sigma->0) = -101.24239398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1034800E-03 (-0.4576750E-06)
number of electron 44.9999985 magnetization
augmentation part 1.7685609 magnetization
Broyden mixing:
rms(total) = 0.46199E-03 rms(broyden)= 0.46188E-03
rms(prec ) = 0.60527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
8.5869 5.3334 2.7174 2.7174 2.0893 1.9137 1.3230 1.3230 1.1209 1.1209
0.2810 1.1723 1.1723 0.5592 0.9723 0.9133 0.9133 0.8687 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16504167
PAW double counting = 3762.88179072 -3752.54411185
entropy T*S EENTRO = -0.05116261
eigenvalues EBANDS = -538.04168626
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25948624 eV
energy without entropy = -101.20832363 energy(sigma->0) = -101.24243203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7042915E-04 (-0.2505456E-06)
number of electron 44.9999985 magnetization
augmentation part 1.7684447 magnetization
Broyden mixing:
rms(total) = 0.11606E-02 rms(broyden)= 0.11600E-02
rms(prec ) = 0.14532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
8.7264 5.5966 3.2963 2.2984 2.2984 2.0518 1.4198 1.4198 1.1212 1.1212
0.2810 1.1881 1.1881 1.0121 1.0121 0.5592 1.0018 0.8323 0.8323 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81771538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16514996
PAW double counting = 3762.81783184 -3752.48014113
entropy T*S EENTRO = -0.05130596
eigenvalues EBANDS = -538.03560306
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25955667 eV
energy without entropy = -101.20825070 energy(sigma->0) = -101.24245468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2241524E-04 (-0.5355597E-07)
number of electron 44.9999985 magnetization
augmentation part 1.7685849 magnetization
Broyden mixing:
rms(total) = 0.32163E-03 rms(broyden)= 0.31920E-03
rms(prec ) = 0.39327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
8.8599 5.9983 3.7847 2.5301 2.2334 2.2334 1.6371 0.2810 1.3178 1.3178
1.1250 1.1250 0.5592 1.1665 1.1665 1.0622 1.0622 0.8453 0.8453 0.8742
0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81518863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16518131
PAW double counting = 3762.82665102 -3752.48896331
entropy T*S EENTRO = -0.05112568
eigenvalues EBANDS = -538.03836087
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25957908 eV
energy without entropy = -101.20845341 energy(sigma->0) = -101.24253719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1604088E-04 (-0.2588768E-07)
number of electron 44.9999985 magnetization
augmentation part 1.7686828 magnetization
Broyden mixing:
rms(total) = 0.24718E-03 rms(broyden)= 0.24428E-03
rms(prec ) = 0.31013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
8.9719 6.2474 4.2674 2.5774 2.5774 2.2355 1.9488 1.3982 1.3982 1.1238
1.1238 0.2810 1.2271 1.2271 1.0571 1.0571 0.5592 1.0434 0.8616 0.8616
0.8510 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81415733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16512320
PAW double counting = 3762.83976010 -3752.50206676
entropy T*S EENTRO = -0.05101190
eigenvalues EBANDS = -538.03946952
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25959512 eV
energy without entropy = -101.20858322 energy(sigma->0) = -101.24259115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5861907E-05 (-0.1330872E-07)
number of electron 44.9999985 magnetization
augmentation part 1.7686828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2638.13346037
-Hartree energ DENC = -4070.81478372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16508598
PAW double counting = 3762.84941277 -3752.51172044
entropy T*S EENTRO = -0.05100687
eigenvalues EBANDS = -538.03881577
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25960098 eV
energy without entropy = -101.20859411 energy(sigma->0) = -101.24259869
--------------------------------------------------------------------------------------------------------
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 -93.4152 2 -80.3300 3 -80.1194 4 -59.6443 5 -57.8314
6 -59.4483 7 -57.8946 8 -41.6489 9 -41.7871 10 -41.6667
11 -41.6957 12 -41.6829 13 -41.6960 14 -41.7423 15 -41.7813
16 -41.7333 17 -41.7679 18 -41.7656 19 -41.7380 20 -41.7969
E-fermi : -5.9516 XC(G=0): -0.6249 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1957 2.00000
2 -24.6991 2.00000
3 -17.5541 2.00000
4 -16.7560 2.00000
5 -16.5615 2.00000
6 -16.4875 2.00000
7 -12.7654 2.00000
8 -11.7759 2.00000
9 -10.9240 2.00000
10 -10.8305 2.00000
11 -10.5669 2.00000
12 -10.3856 2.00000
13 -9.9482 2.00000
14 -9.5667 2.00000
15 -9.4099 2.00000
16 -9.2819 2.00000
17 -8.7661 2.00000
18 -7.8453 2.00000
19 -7.3889 2.00000
20 -6.7991 2.00000
21 -6.4348 2.00334
22 -6.1005 1.94894
23 -5.9572 1.04772
24 -0.5986 0.00000
25 -0.1511 0.00000
26 -0.0523 0.00000
27 0.2094 0.00000
28 0.2460 0.00000
29 0.3926 0.00000
30 0.4780 0.00000
31 0.5638 0.00000
32 0.6228 0.00000
33 0.6419 0.00000
34 0.7447 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
19.600 27.353 -0.004 0.008 0.006 -0.008 0.014 0.011
27.353 38.177 -0.006 0.011 0.008 -0.011 0.020 0.016
-0.004 -0.006 4.351 -0.000 0.003 8.117 -0.000 0.005
0.008 0.011 -0.000 4.349 0.002 -0.000 8.113 0.004
0.006 0.008 0.003 0.002 4.351 0.005 0.004 8.117
-0.008 -0.011 8.117 -0.000 0.005 15.153 -0.001 0.009
0.014 0.020 -0.000 8.113 0.004 -0.001 15.144 0.007
0.011 0.016 0.005 0.004 8.117 0.009 0.007 15.151
total augmentation occupancy for first ion, spin component: 1
10.245 -5.081 -0.725 1.030 0.930 0.309 -0.441 -0.393
-5.081 2.701 0.544 -0.765 -0.684 -0.211 0.302 0.266
-0.725 0.544 5.069 -0.057 0.516 -1.606 0.038 -0.283
1.030 -0.765 -0.057 4.461 0.377 0.038 -1.258 -0.201
0.930 -0.684 0.516 0.377 5.077 -0.283 -0.202 -1.563
0.309 -0.211 -1.606 0.038 -0.283 0.531 -0.017 0.126
-0.441 0.302 0.038 -1.258 -0.202 -0.017 0.374 0.088
-0.393 0.266 -0.283 -0.201 -1.563 0.126 0.088 0.504
------------------------ 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 714.97257 1016.37479 906.78563 111.43125 -293.21071 65.18267
Hartree 1131.78563 1512.48435 1426.63131 85.92633 -213.12463 32.45904
E(xc) -172.74439 -172.93122 -173.01610 0.10014 -0.20886 0.12845
Local -2282.09553 -2972.50036 -2783.59176 -191.49932 497.00721 -91.17451
n-local -64.67723 -68.50762 -66.34330 -1.47302 -1.53890 -0.21443
augment 7.83142 8.91011 8.59692 0.09174 0.64001 -0.17303
Kinetic 661.52646 672.26361 676.80062 -4.25808 10.46549 -6.05166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7155670 -2.2208364 -2.4511743 0.3190437 0.0296089 0.1565383
in kB -0.6108095 -0.7907053 -0.8727146 0.1135921 0.0105419 0.0557338
external PRESSURE = -0.7580764 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
-----------------------------------------------------------------------------------------------
0.616E+02 -.520E+02 0.557E+02 -.630E+02 0.532E+02 -.577E+02 0.108E+01 -.151E+01 0.182E+01 0.157E-02 0.253E-02 -.754E-03
-.481E+02 -.141E+03 -.130E+03 0.368E+02 0.156E+03 0.155E+03 0.115E+02 -.148E+02 -.248E+02 0.445E-02 0.217E-02 0.322E-03
0.142E+03 0.157E+03 0.670E+02 -.162E+03 -.167E+03 -.898E+02 0.201E+02 0.104E+02 0.227E+02 -.375E-03 -.869E-03 0.496E-03
-.215E+03 -.273E+02 0.159E+02 0.222E+03 0.270E+02 -.174E+02 -.653E+01 -.256E+00 0.132E+01 0.270E-02 0.735E-03 -.196E-03
0.119E+03 -.929E+02 -.255E+02 -.116E+03 0.918E+02 0.252E+02 -.247E+01 0.987E+00 0.244E+00 -.152E-02 0.208E-02 0.328E-03
-.215E+02 0.151E+03 -.150E+03 0.237E+02 -.154E+03 0.155E+03 -.217E+01 0.348E+01 -.527E+01 0.218E-02 -.220E-02 0.340E-02
0.123E+02 -.421E+01 0.146E+03 -.125E+02 0.423E+01 -.143E+03 0.263E+00 -.632E-02 -.303E+01 0.860E-03 0.719E-03 -.245E-02
-.603E+02 0.408E+02 -.307E+02 0.625E+02 -.443E+02 0.332E+02 -.248E+01 0.388E+01 -.257E+01 0.576E-03 0.200E-03 -.762E-04
-.443E+02 0.567E+01 0.625E+02 0.450E+02 -.652E+01 -.674E+02 -.826E+00 0.102E+01 0.521E+01 0.640E-03 0.178E-03 -.640E-05
-.106E+02 -.168E+01 0.169E+01 0.106E+02 0.168E+01 -.169E+01 -.867E-02 -.138E-02 0.132E-02 0.290E-04 0.100E-04 -.326E-05
0.735E+02 0.979E+01 0.206E+02 -.781E+02 -.122E+02 -.228E+02 0.433E+01 0.244E+01 0.220E+01 -.655E-03 0.170E-03 -.173E-03
0.320E+02 -.202E+02 -.656E+02 -.328E+02 0.204E+02 0.713E+02 0.801E+00 -.222E+00 -.544E+01 -.252E-03 0.368E-03 0.500E-03
0.185E+02 -.719E+02 0.165E+02 -.182E+02 0.773E+02 -.185E+02 -.235E+00 -.517E+01 0.190E+01 -.926E-04 0.617E-03 -.121E-03
-.104E+02 0.812E+02 -.103E+01 0.112E+02 -.866E+02 -.346E+00 -.789E+00 0.542E+01 0.137E+01 0.296E-03 -.744E-03 0.245E-03
-.574E+02 0.678E+01 -.467E+02 0.626E+02 -.456E+01 0.486E+02 -.494E+01 -.220E+01 -.176E+01 0.753E-03 -.242E-04 0.514E-03
0.416E+02 0.178E+02 -.677E+02 -.453E+02 -.175E+02 0.719E+02 0.359E+01 -.224E+00 -.426E+01 -.110E-03 -.249E-03 0.748E-03
-.306E+01 -.563E+02 0.511E+02 0.363E+01 0.615E+02 -.535E+02 -.507E+00 -.495E+01 0.228E+01 0.203E-03 0.406E-03 -.400E-03
-.450E+02 0.350E+02 0.483E+02 0.494E+02 -.382E+02 -.500E+02 -.423E+01 0.305E+01 0.166E+01 0.517E-03 -.553E-04 -.461E-03
0.518E+02 0.248E+02 0.513E+02 -.564E+02 -.272E+02 -.535E+02 0.442E+01 0.229E+01 0.223E+01 -.209E-03 -.293E-04 -.572E-03
-.544E+02 -.604E+02 -.141E+02 0.569E+02 0.651E+02 0.153E+02 -.253E+01 -.486E+01 -.128E+01 0.521E-03 0.477E-04 -.860E-04
-----------------------------------------------------------------------------------------------
-.184E+02 0.128E+01 0.545E+01 0.995E-13 -.995E-13 0.711E-14 0.184E+02 -.129E+01 -.545E+01 0.121E-01 0.606E-02 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27056 7.06377 7.07544 -0.284402 -0.251463 -0.157111
8.63692 7.62843 7.79110 0.166725 0.210293 0.206841
6.92971 5.51350 7.57507 -0.028759 -0.130752 -0.075158
10.00613 7.54410 7.43571 0.392426 -0.560364 -0.177846
5.81395 8.11901 7.57210 0.165657 -0.172812 -0.083409
7.41171 4.81833 8.71406 0.041941 0.121274 -0.111027
7.40960 6.97019 5.21111 0.008816 0.011966 0.096491
10.52387 6.71580 7.99012 -0.326853 0.449945 -0.150045
10.15881 7.33318 6.35109 -0.124911 0.169936 0.287300
14.62103 8.17154 6.38192 -0.006447 -0.000533 0.001101
4.94477 7.62409 7.12188 -0.225232 0.030957 -0.005189
5.65971 8.15778 8.65298 0.009849 -0.009338 0.218454
5.86647 9.13995 7.18899 0.047052 0.224764 -0.092308
7.56472 3.76326 8.44696 -0.015249 -0.066470 -0.009060
8.36479 5.24273 9.04938 0.213158 0.012465 0.157230
6.69762 4.86763 9.55178 -0.108501 0.026061 -0.006368
7.51269 7.96412 4.76680 0.057586 0.234052 -0.067199
8.26156 6.36547 4.88943 0.209332 -0.124155 -0.039448
6.51543 6.51333 4.77311 -0.168384 -0.086373 0.033510
10.49871 8.49837 7.68580 -0.023805 -0.089453 -0.026760
-----------------------------------------------------------------------------------
total drift: -0.003969 0.002001 0.002348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.2596009836 eV
energy without entropy= -101.2085941098 energy(sigma->0) = -101.24259869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 0.965 0.333 1.972
2 1.233 2.951 0.012 4.196
3 1.237 2.938 0.012 4.187
4 0.663 1.436 0.041 2.140
5 0.673 1.513 0.018 2.204
6 0.667 1.454 0.041 2.162
7 0.672 1.513 0.017 2.203
8 0.163 0.002 0.000 0.165
9 0.164 0.002 0.000 0.166
10 0.099 0.000 0.000 0.099
11 0.162 0.002 0.000 0.165
12 0.163 0.002 0.000 0.165
13 0.163 0.002 0.000 0.166
14 0.167 0.002 0.000 0.169
15 0.168 0.002 0.000 0.170
16 0.167 0.002 0.000 0.169
17 0.163 0.002 0.000 0.165
18 0.163 0.002 0.000 0.165
19 0.162 0.002 0.000 0.164
20 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 7.89 12.80 0.47 21.16
total amount of memory used by VASP MPI-rank0 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. 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): 80.098
User time (sec): 73.801
System time (sec): 6.298
Elapsed time (sec): 83.033
Maximum memory used (kb): 1152224.
Average memory used (kb): N/A
Minor page faults: 165392
Major page faults: 0
Voluntary context switches: 6618