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 2024.08.22 19:20:41
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 0.352 0.483 0.475- 2 1.60 3 1.67 5 1.90 7 1.91
2 0.414 0.530 0.524- 1 1.60
3 0.333 0.378 0.505- 6 1.42 1 1.67
4 0.566 0.476 0.496- 20 0.95 8 1.03 9 1.08
5 0.273 0.550 0.496- 11 1.09 12 1.10 13 1.10 1 1.90
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- 18 1.09 19 1.10 17 1.10 1 1.91
8 0.570 0.411 0.514- 4 1.03
9 0.577 0.482 0.426- 4 1.08
10 0.656 0.508 0.507-
11 0.231 0.517 0.463- 5 1.09
12 0.264 0.554 0.568- 5 1.10
13 0.281 0.617 0.469- 5 1.10
14 0.372 0.260 0.551- 6 1.10
15 0.414 0.359 0.592- 6 1.10
16 0.333 0.328 0.633- 6 1.10
17 0.372 0.542 0.323- 7 1.10
18 0.414 0.437 0.338- 7 1.09
19 0.326 0.439 0.319- 7 1.10
20 0.532 0.517 0.510- 4 0.95
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)
0.352435600 0.482515580 0.475310120
0.414353710 0.529647200 0.524397890
0.333285130 0.378255530 0.505021510
0.566204650 0.476494370 0.495775150
0.273419280 0.549971920 0.495850200
0.365367660 0.329389010 0.573710090
0.367735840 0.474412960 0.350083960
0.570219580 0.410804320 0.514103550
0.576900250 0.481819010 0.425690420
0.656246570 0.508001780 0.506901620
0.231282640 0.516707470 0.463342870
0.264499360 0.554177300 0.567808660
0.280794520 0.617144690 0.468558540
0.372430960 0.260401060 0.550867240
0.413863690 0.359028780 0.592030960
0.333247920 0.327800060 0.633384500
0.372240690 0.542032080 0.322838360
0.414113780 0.437454840 0.338302000
0.325577090 0.439178880 0.319322010
0.531831940 0.517452000 0.509966120
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)
0.35243560 0.48251558 0.47531012
0.41435371 0.52964720 0.52439789
0.33328513 0.37825553 0.50502151
0.56620465 0.47649437 0.49577515
0.27341928 0.54997192 0.49585020
0.36536766 0.32938901 0.57371009
0.36773584 0.47441296 0.35008396
0.57021958 0.41080432 0.51410355
0.57690025 0.48181901 0.42569042
0.65624657 0.50800178 0.50690162
0.23128264 0.51670747 0.46334287
0.26449936 0.55417730 0.56780866
0.28079452 0.61714469 0.46855854
0.37243096 0.26040106 0.55086724
0.41386369 0.35902878 0.59203096
0.33324792 0.32780006 0.63338450
0.37224069 0.54203208 0.32283836
0.41411378 0.43745484 0.33830200
0.32557709 0.43917888 0.31932201
0.53183194 0.51745200 0.50996612
position of ions in cartesian coordinates (Angst):
7.04871200 7.23773370 7.12965180
8.28707420 7.94470800 7.86596835
6.66570260 5.67383295 7.57532265
11.32409300 7.14741555 7.43662725
5.46838560 8.24957880 7.43775300
7.30735320 4.94083515 8.60565135
7.35471680 7.11619440 5.25125940
11.40439160 6.16206480 7.71155325
11.53800500 7.22728515 6.38535630
13.12493140 7.62002670 7.60352430
4.62565280 7.75061205 6.95014305
5.28998720 8.31265950 8.51712990
5.61589040 9.25717035 7.02837810
7.44861920 3.90601590 8.26300860
8.27727380 5.38543170 8.88046440
6.66495840 4.91700090 9.50076750
7.44481380 8.13048120 4.84257540
8.28227560 6.56182260 5.07453000
6.51154180 6.58768320 4.78983015
10.63663880 7.76178000 7.64949180
--------------------------------------------------------------------------------------------------------
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 349499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1817. 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 1500
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) : 0.3725638E+03 (-0.9236706E+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 = 2354.10338301
-Hartree energ DENC = -3585.66668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.12952264
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.00619854
eigenvalues EBANDS = -254.62028359
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.56380472 eV
energy without entropy = 372.55760618 energy(sigma->0) = 372.56173854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2893820E+03 (-0.2778810E+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 = 2354.10338301
-Hartree energ DENC = -3585.66668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.12952264
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03589894
eigenvalues EBANDS = -543.96018453
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.18180630 eV
energy without entropy = 83.21770524 energy(sigma->0) = 83.19377262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1702046E+03 (-0.1692280E+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 = 2354.10338301
-Hartree energ DENC = -3585.66668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.12952264
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641888
eigenvalues EBANDS = -714.14430520
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.02283431 eV
energy without entropy = -86.96641543 energy(sigma->0) = -87.00402801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2519421E+02 (-0.2512694E+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 = 2354.10338301
-Hartree energ DENC = -3585.66668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.12952264
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05639718
eigenvalues EBANDS = -739.33853277
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.21704018 eV
energy without entropy = -112.16064300 energy(sigma->0) = -112.19824112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6664020E+00 (-0.6654733E+00)
number of electron 45.0000011 magnetization
augmentation part 2.1581547 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.23077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3585.66668865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.12952264
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05640940
eigenvalues EBANDS = -740.00492251
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.88344214 eV
energy without entropy = -112.82703274 energy(sigma->0) = -112.86463901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1076273E+02 (-0.6952838E+01)
number of electron 45.0000017 magnetization
augmentation part 1.6576536 magnetization
Broyden mixing:
rms(total) = 0.12028E+01 rms(broyden)= 0.12012E+01
rms(prec ) = 0.12816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3701.13117686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.24709060
PAW double counting = 2110.50277809 -2100.10896610
entropy T*S EENTRO = -0.03123050
eigenvalues EBANDS = -618.71135891
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.12071396 eV
energy without entropy = -102.08948346 energy(sigma->0) = -102.11030379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1328251E+01 (-0.1830296E+01)
number of electron 45.0000011 magnetization
augmentation part 1.7455720 magnetization
Broyden mixing:
rms(total) = 0.80210E+00 rms(broyden)= 0.80033E+00
rms(prec ) = 0.87884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
1.2037 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3720.01322135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.62747246
PAW double counting = 2721.06532963 -2710.58686059
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -599.94091395
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.79246305 eV
energy without entropy = -100.73604409 energy(sigma->0) = -100.77365673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.8199698E+00 (-0.1026160E+01)
number of electron 45.0000015 magnetization
augmentation part 1.6970378 magnetization
Broyden mixing:
rms(total) = 0.53781E+00 rms(broyden)= 0.53628E+00
rms(prec ) = 0.57824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
1.7777 1.0283 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3735.63069578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.83773765
PAW double counting = 3134.48969230 -3124.04946252
entropy T*S EENTRO = -0.03121220
eigenvalues EBANDS = -584.70070239
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97249322 eV
energy without entropy = -99.94128102 energy(sigma->0) = -99.96208915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5628640E+00 (-0.1228528E+00)
number of electron 45.0000013 magnetization
augmentation part 1.7067406 magnetization
Broyden mixing:
rms(total) = 0.17490E+00 rms(broyden)= 0.17482E+00
rms(prec ) = 0.19853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.1901 1.0313 1.0313 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3754.07637778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.17748071
PAW double counting = 3591.34830566 -3580.92566430
entropy T*S EENTRO = -0.03378880
eigenvalues EBANDS = -567.01173444
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.40962922 eV
energy without entropy = -99.37584042 energy(sigma->0) = -99.39836629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8526181E-01 (-0.5661801E-01)
number of electron 45.0000013 magnetization
augmentation part 1.6915556 magnetization
Broyden mixing:
rms(total) = 0.92455E-01 rms(broyden)= 0.91828E-01
rms(prec ) = 0.10990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.1661 1.1679 0.4663 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3766.60175002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.85376395
PAW double counting = 3778.73847686 -3768.31810289
entropy T*S EENTRO = -0.04176048
eigenvalues EBANDS = -555.06714454
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.32436741 eV
energy without entropy = -99.28260693 energy(sigma->0) = -99.31044725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1535377E-01 (-0.6553740E-02)
number of electron 45.0000013 magnetization
augmentation part 1.6962799 magnetization
Broyden mixing:
rms(total) = 0.46971E-01 rms(broyden)= 0.46899E-01
rms(prec ) = 0.64699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.1404 1.3159 1.3159 0.4655 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3768.12918736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.87152663
PAW double counting = 3774.84591339 -3764.39958310
entropy T*S EENTRO = -0.04013454
eigenvalues EBANDS = -553.56969838
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30901364 eV
energy without entropy = -99.26887910 energy(sigma->0) = -99.29563546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1716662E-01 (-0.3304832E-02)
number of electron 45.0000013 magnetization
augmentation part 1.7008985 magnetization
Broyden mixing:
rms(total) = 0.29534E-01 rms(broyden)= 0.29457E-01
rms(prec ) = 0.45442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.0964 2.0964 0.4663 0.9368 0.8972 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3773.74647287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.01785832
PAW double counting = 3767.73794108 -3757.26810787
entropy T*S EENTRO = -0.03427063
eigenvalues EBANDS = -548.11094476
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.29184702 eV
energy without entropy = -99.25757639 energy(sigma->0) = -99.28042348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5051526E-02 (-0.2664594E-02)
number of electron 45.0000014 magnetization
augmentation part 1.6920759 magnetization
Broyden mixing:
rms(total) = 0.45234E-01 rms(broyden)= 0.45055E-01
rms(prec ) = 0.54733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.2501 2.2501 0.8546 0.8546 0.9616 0.8549 0.4518 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3776.93796751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.09563358
PAW double counting = 3762.38644405 -3751.90919815
entropy T*S EENTRO = -0.04627460
eigenvalues EBANDS = -544.98758259
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28679550 eV
energy without entropy = -99.24052090 energy(sigma->0) = -99.27137063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1548008E-02 (-0.1238012E-02)
number of electron 45.0000013 magnetization
augmentation part 1.6973280 magnetization
Broyden mixing:
rms(total) = 0.15785E-01 rms(broyden)= 0.15602E-01
rms(prec ) = 0.26548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.4417 2.4417 1.3699 1.3699 0.8667 0.8667 0.7969 0.4620 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3778.16676573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.11632524
PAW double counting = 3758.27258004 -3747.79052359
entropy T*S EENTRO = -0.03638697
eigenvalues EBANDS = -543.79262620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28524749 eV
energy without entropy = -99.24886052 energy(sigma->0) = -99.27311850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5134245E-02 (-0.9000958E-03)
number of electron 45.0000013 magnetization
augmentation part 1.6954780 magnetization
Broyden mixing:
rms(total) = 0.83809E-02 rms(broyden)= 0.83489E-02
rms(prec ) = 0.15271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
3.4134 2.3383 1.9432 1.0185 1.0185 0.8986 0.8986 0.6639 0.4613 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3781.71634922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.18140562
PAW double counting = 3756.14545101 -3745.65937677
entropy T*S EENTRO = -0.03503290
eigenvalues EBANDS = -540.31862919
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.29038173 eV
energy without entropy = -99.25534883 energy(sigma->0) = -99.27870410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.5480996E-02 (-0.4556194E-03)
number of electron 45.0000013 magnetization
augmentation part 1.6966167 magnetization
Broyden mixing:
rms(total) = 0.14868E-01 rms(broyden)= 0.14840E-01
rms(prec ) = 0.18449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
3.8598 2.4079 1.9610 0.9863 0.9863 0.9681 0.9681 0.8599 0.7090 0.4628
0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3784.02886835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.21431234
PAW double counting = 3752.94852243 -3742.46090306
entropy T*S EENTRO = -0.02954390
eigenvalues EBANDS = -538.05153190
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.29586273 eV
energy without entropy = -99.26631883 energy(sigma->0) = -99.28601476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4955683E-02 (-0.2061193E-03)
number of electron 45.0000013 magnetization
augmentation part 1.6946374 magnetization
Broyden mixing:
rms(total) = 0.46946E-02 rms(broyden)= 0.46168E-02
rms(prec ) = 0.74157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
4.9024 2.4585 1.9007 1.9007 1.0040 1.0040 0.8901 0.8901 0.9368 0.6542
0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3785.00800748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.21905031
PAW double counting = 3751.47878251 -3740.99183713
entropy T*S EENTRO = -0.03263917
eigenvalues EBANDS = -537.07831716
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30081841 eV
energy without entropy = -99.26817925 energy(sigma->0) = -99.28993869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6922819E-02 (-0.1093327E-03)
number of electron 45.0000013 magnetization
augmentation part 1.6949409 magnetization
Broyden mixing:
rms(total) = 0.33298E-02 rms(broyden)= 0.33278E-02
rms(prec ) = 0.46573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
5.5814 2.9008 1.9833 1.9833 1.1934 1.1934 0.9323 0.9323 0.8781 0.8781
0.6615 0.4628 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3785.88884943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.21579057
PAW double counting = 3751.44933192 -3740.96252267
entropy T*S EENTRO = -0.03251894
eigenvalues EBANDS = -536.20112241
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30774123 eV
energy without entropy = -99.27522229 energy(sigma->0) = -99.29690159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4030965E-02 (-0.4914146E-04)
number of electron 45.0000013 magnetization
augmentation part 1.6946375 magnetization
Broyden mixing:
rms(total) = 0.46354E-02 rms(broyden)= 0.46282E-02
rms(prec ) = 0.55161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
6.7446 3.1715 2.2790 1.6589 1.6589 1.1739 1.1739 0.9006 0.9006 0.8514
0.8514 0.6712 0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.11378299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20798424
PAW double counting = 3752.15882566 -3741.67247544
entropy T*S EENTRO = -0.03297899
eigenvalues EBANDS = -535.97149439
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31177220 eV
energy without entropy = -99.27879320 energy(sigma->0) = -99.30077920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2257549E-02 (-0.4250602E-04)
number of electron 45.0000013 magnetization
augmentation part 1.6950372 magnetization
Broyden mixing:
rms(total) = 0.19181E-02 rms(broyden)= 0.18932E-02
rms(prec ) = 0.23769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
7.1469 3.9037 2.2445 2.2445 1.4363 1.4363 1.1945 1.1945 0.8916 0.8916
0.8337 0.8337 0.6705 0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.24236908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20561527
PAW double counting = 3752.62576854 -3742.13965128
entropy T*S EENTRO = -0.03181577
eigenvalues EBANDS = -535.84372715
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31402975 eV
energy without entropy = -99.28221398 energy(sigma->0) = -99.30342449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1426132E-02 (-0.1516517E-04)
number of electron 45.0000013 magnetization
augmentation part 1.6948847 magnetization
Broyden mixing:
rms(total) = 0.76626E-03 rms(broyden)= 0.76292E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
7.8787 4.0615 2.3361 2.3361 1.4859 1.2915 1.2915 1.3201 0.8981 0.8981
0.8631 0.8631 0.4628 0.7677 0.6679 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.25727845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20245493
PAW double counting = 3752.64833354 -3742.16174240
entropy T*S EENTRO = -0.03225907
eigenvalues EBANDS = -535.82711414
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31545588 eV
energy without entropy = -99.28319680 energy(sigma->0) = -99.30470285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3260122E-03 (-0.1468132E-05)
number of electron 45.0000013 magnetization
augmentation part 1.6949318 magnetization
Broyden mixing:
rms(total) = 0.51661E-03 rms(broyden)= 0.51630E-03
rms(prec ) = 0.69728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
8.2735 4.5592 2.5286 2.5286 1.8055 1.3813 1.3813 1.1444 1.1444 0.8925
0.8925 0.8670 0.8670 0.8167 0.6696 0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.26553755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20200455
PAW double counting = 3752.54608723 -3742.05940804
entropy T*S EENTRO = -0.03219443
eigenvalues EBANDS = -535.81888337
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31578189 eV
energy without entropy = -99.28358746 energy(sigma->0) = -99.30505041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.3007124E-03 (-0.2525536E-05)
number of electron 45.0000013 magnetization
augmentation part 1.6950162 magnetization
Broyden mixing:
rms(total) = 0.83915E-03 rms(broyden)= 0.83648E-03
rms(prec ) = 0.98485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
8.4991 5.0888 2.9701 2.4342 1.8473 1.8473 1.2995 1.2995 0.3959 0.4628
0.8963 0.8963 1.0248 1.0248 0.6691 0.8356 0.8356 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.27010898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20185554
PAW double counting = 3752.42588657 -3741.93922458
entropy T*S EENTRO = -0.03197649
eigenvalues EBANDS = -535.81466438
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31608260 eV
energy without entropy = -99.28410612 energy(sigma->0) = -99.30542377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1271873E-03 (-0.1116821E-05)
number of electron 45.0000013 magnetization
augmentation part 1.6948745 magnetization
Broyden mixing:
rms(total) = 0.28501E-03 rms(broyden)= 0.27880E-03
rms(prec ) = 0.33833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
8.7386 5.2885 3.2475 2.5079 1.9613 1.9613 1.3139 1.3139 1.0579 1.0579
0.8979 0.8979 0.9394 0.9394 0.8370 0.8370 0.6693 0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.27122035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20181973
PAW double counting = 3752.41388333 -3741.92721830
entropy T*S EENTRO = -0.03220372
eigenvalues EBANDS = -535.81342020
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31620979 eV
energy without entropy = -99.28400607 energy(sigma->0) = -99.30547522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4818521E-04 (-0.1237368E-06)
number of electron 45.0000013 magnetization
augmentation part 1.6948906 magnetization
Broyden mixing:
rms(total) = 0.23269E-03 rms(broyden)= 0.23244E-03
rms(prec ) = 0.27781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
8.6747 5.7119 3.3786 2.5713 2.3106 1.8583 1.8583 1.2986 1.2986 1.0703
1.0703 0.8974 0.8974 0.9249 0.9249 0.8513 0.8513 0.6695 0.4628 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.26762105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20155809
PAW double counting = 3752.38880935 -3741.90210496
entropy T*S EENTRO = -0.03217371
eigenvalues EBANDS = -535.81687541
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31625797 eV
energy without entropy = -99.28408426 energy(sigma->0) = -99.30553340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3615549E-04 (-0.1196816E-06)
number of electron 45.0000013 magnetization
augmentation part 1.6949418 magnetization
Broyden mixing:
rms(total) = 0.12730E-03 rms(broyden)= 0.12528E-03
rms(prec ) = 0.14704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
8.8059 6.1153 4.0106 2.8098 2.3652 1.8539 1.5444 1.2755 1.2755 0.3959
0.4628 1.1852 1.1852 0.8973 0.8973 1.1053 0.9836 0.9836 0.8480 0.8480
0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.26819353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20147304
PAW double counting = 3752.41295223 -3741.92625868
entropy T*S EENTRO = -0.03207713
eigenvalues EBANDS = -535.81633978
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31629413 eV
energy without entropy = -99.28421700 energy(sigma->0) = -99.30560175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1168467E-04 (-0.2406487E-07)
number of electron 45.0000013 magnetization
augmentation part 1.6949209 magnetization
Broyden mixing:
rms(total) = 0.39134E-04 rms(broyden)= 0.38794E-04
rms(prec ) = 0.50961E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9910
8.9940 6.5668 4.5846 2.9278 2.4399 2.2430 1.5856 1.5856 1.2842 1.2842
1.3297 0.3959 0.4628 0.8971 0.8971 1.0271 1.0271 0.6695 0.8490 0.8490
0.9732 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.27131838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20154456
PAW double counting = 3752.40792958 -3741.92126550
entropy T*S EENTRO = -0.03211040
eigenvalues EBANDS = -535.81323539
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31630581 eV
energy without entropy = -99.28419542 energy(sigma->0) = -99.30560235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6689864E-05 (-0.1136757E-07)
number of electron 45.0000013 magnetization
augmentation part 1.6949209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2354.10338301
-Hartree energ DENC = -3786.27327174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20158722
PAW double counting = 3752.40669562 -3741.92004063
entropy T*S EENTRO = -0.03210437
eigenvalues EBANDS = -535.81132832
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31631250 eV
energy without entropy = -99.28420813 energy(sigma->0) = -99.30561105
--------------------------------------------------------------------------------------------------------
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 -93.4932 2 -79.1926 3 -80.7658 4 -58.6090 5 -58.6922
6 -59.7455 7 -58.6425 8 -42.4221 9 -41.6008 10 -40.2461
11 -42.2943 12 -42.2153 13 -42.2146 14 -42.0704 15 -41.9248
16 -42.1102 17 -42.1860 18 -42.1875 19 -42.2235 20 -43.3757
E-fermi : -6.1522 XC(G=0): -0.6066 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4141 2.00000
2 -22.3724 2.00000
3 -17.7950 2.00000
4 -17.1497 2.00000
5 -16.9063 2.00000
6 -16.8054 2.00000
7 -12.6196 2.00000
8 -11.0373 2.00000
9 -11.0350 2.00000
10 -10.7244 2.00000
11 -10.5008 2.00000
12 -10.2980 2.00000
13 -10.0243 2.00000
14 -9.9402 2.00000
15 -9.6885 2.00000
16 -9.3227 2.00000
17 -8.3153 2.00000
18 -7.8918 2.00000
19 -7.3285 2.00000
20 -6.8062 2.00004
21 -6.5241 2.02449
22 -6.3264 2.01228
23 -6.1478 0.96319
24 -2.0543 -0.00000
25 -0.6269 0.00000
26 -0.1216 0.00000
27 0.0157 0.00000
28 0.2284 0.00000
29 0.3188 0.00000
30 0.4373 0.00000
31 0.4658 0.00000
32 0.5923 0.00000
33 0.6731 0.00000
34 0.7810 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
19.619 27.379 -0.012 -0.003 -0.011 -0.022 -0.006 -0.021
27.379 38.213 -0.016 -0.005 -0.015 -0.031 -0.009 -0.029
-0.012 -0.016 4.357 -0.000 0.001 8.128 -0.000 0.002
-0.003 -0.005 -0.000 4.355 0.001 -0.000 8.125 0.002
-0.011 -0.015 0.001 0.001 4.357 0.002 0.002 8.127
-0.022 -0.031 8.128 -0.000 0.002 15.173 -0.001 0.004
-0.006 -0.009 -0.000 8.125 0.002 -0.001 15.167 0.003
-0.021 -0.029 0.002 0.002 8.127 0.004 0.003 15.171
total augmentation occupancy for first ion, spin component: 1
10.505 -5.249 -0.383 1.124 1.011 0.158 -0.494 -0.454
-5.249 2.817 0.351 -0.763 -0.639 -0.126 0.319 0.282
-0.383 0.351 5.339 0.198 0.964 -1.707 -0.061 -0.423
1.124 -0.763 0.198 4.392 0.605 -0.059 -1.246 -0.248
1.011 -0.639 0.964 0.605 5.194 -0.421 -0.249 -1.581
0.158 -0.126 -1.707 -0.059 -0.421 0.570 0.021 0.175
-0.494 0.319 -0.061 -1.246 -0.249 0.021 0.373 0.103
-0.454 0.282 -0.423 -0.248 -1.581 0.175 0.103 0.510
------------------------ 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 652.89764 968.15392 733.05121 -31.81213 -274.95532 93.34025
Hartree 1144.37460 1398.98421 1242.91420 -21.55945 -196.21115 50.59272
E(xc) -172.25983 -172.03871 -172.35487 -0.00004 -0.34255 0.18199
Local -2243.37778 -2800.22589 -2422.10406 48.94247 464.11870 -140.80246
n-local -62.57136 -65.78022 -63.87386 -0.11073 0.49341 1.03484
augment 7.91229 7.90909 7.72384 0.38400 0.13337 -0.00795
Kinetic 666.21226 663.94411 672.51541 -0.54576 7.17743 -5.89738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1266742 2.6320037 -0.4426300 -4.7016521 0.4138922 -1.5579935
in kB -1.8252980 0.9370971 -0.1575937 -1.6739734 0.1473619 -0.5547071
external PRESSURE = -0.3485982 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
-----------------------------------------------------------------------------------------------
0.490E+02 -.482E+02 0.509E+02 -.443E+02 0.522E+02 -.488E+02 -.426E+01 -.399E+01 -.194E+01 -.380E-03 -.146E-03 -.147E-03
-.148E+03 -.164E+03 -.111E+03 0.174E+03 0.181E+03 0.127E+03 -.264E+02 -.168E+02 -.159E+02 -.220E-04 0.265E-04 0.233E-04
0.153E+03 0.136E+03 0.574E+02 -.178E+03 -.145E+03 -.777E+02 0.248E+02 0.901E+01 0.202E+02 -.227E-03 0.460E-04 -.175E-03
-.114E+03 -.633E+01 -.189E+02 0.115E+03 0.451E+01 0.183E+02 0.684E+01 -.991E-01 -.273E+01 0.539E-04 -.409E-04 0.141E-04
0.118E+03 -.827E+02 -.135E+02 -.117E+03 0.826E+02 0.135E+02 -.589E+00 0.319E+00 0.738E-01 0.601E-04 -.113E-03 -.593E-04
-.419E+02 0.149E+03 -.136E+03 0.455E+02 -.152E+03 0.141E+03 -.348E+01 0.356E+01 -.499E+01 -.173E-03 0.782E-04 -.160E-03
-.459E+01 -.673E+01 0.138E+03 0.456E+01 0.682E+01 -.137E+03 -.186E-01 -.457E-01 -.807E+00 -.122E-03 -.167E-04 0.107E-03
-.254E+02 0.559E+02 -.168E+02 0.260E+02 -.647E+02 0.198E+02 -.696E+00 0.658E+01 -.171E+01 0.981E-05 -.147E-04 0.188E-06
-.303E+02 -.479E+01 0.556E+02 0.315E+02 0.514E+01 -.622E+02 -.131E+01 -.528E+00 0.572E+01 0.986E-05 -.980E-05 -.151E-04
-.371E+02 -.794E+01 -.351E+01 0.346E+02 0.758E+01 0.374E+01 -.884E+00 -.196E+00 -.220E-01 -.436E-05 -.682E-05 -.238E-05
0.704E+02 0.114E+02 0.244E+02 -.748E+02 -.140E+02 -.270E+02 0.432E+01 0.251E+01 0.244E+01 0.818E-04 0.255E-04 0.302E-04
0.336E+02 -.202E+02 -.630E+02 -.345E+02 0.206E+02 0.685E+02 0.920E+00 -.355E+00 -.547E+01 0.773E-05 -.121E-04 -.706E-04
0.144E+02 -.699E+02 0.194E+02 -.137E+02 0.750E+02 -.214E+02 -.725E+00 -.510E+01 0.202E+01 -.176E-04 -.753E-04 0.177E-04
-.114E+02 0.796E+02 0.477E+01 0.121E+02 -.850E+02 -.653E+01 -.733E+00 0.533E+01 0.175E+01 -.721E-05 -.135E-04 -.238E-04
-.597E+02 0.418E+01 -.393E+02 0.647E+02 -.189E+01 0.408E+02 -.499E+01 -.230E+01 -.145E+01 0.101E-04 -.103E-04 0.420E-05
0.351E+02 0.215E+02 -.695E+02 -.384E+02 -.217E+02 0.741E+02 0.323E+01 0.142E+00 -.454E+01 -.361E-04 0.829E-05 0.169E-04
-.564E+01 -.565E+02 0.478E+02 0.613E+01 0.616E+02 -.499E+02 -.492E+00 -.509E+01 0.209E+01 -.239E-04 -.217E-04 0.110E-04
-.512E+02 0.302E+02 0.390E+02 0.560E+02 -.331E+02 -.399E+02 -.472E+01 0.280E+01 0.930E+00 -.344E-04 -.210E-05 0.543E-05
0.455E+02 0.280E+02 0.525E+02 -.498E+02 -.307E+02 -.549E+02 0.421E+01 0.267E+01 0.236E+01 0.125E-04 0.127E-04 0.359E-04
0.810E+01 -.418E+02 -.153E+02 -.195E+02 0.523E+02 0.199E+02 0.646E+01 -.563E+01 -.168E+01 0.311E-04 -.547E-05 0.446E-06
-----------------------------------------------------------------------------------------------
-.145E+01 0.721E+01 0.361E+01 -.497E-13 0.711E-13 0.568E-13 0.146E+01 -.723E+01 -.361E+01 -.771E-03 -.291E-03 -.387E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.04871 7.23773 7.12965 0.441471 0.055049 0.147667
8.28707 7.94471 7.86597 -0.166482 -0.092627 -0.148914
6.66570 5.67383 7.57532 -0.152821 0.015315 -0.107597
11.32409 7.14742 7.43663 8.569414 -1.911807 -3.361946
5.46839 8.24958 7.43775 -0.070403 0.166560 0.060547
7.30735 4.94084 8.60565 0.100004 0.009065 0.027406
7.35472 7.11619 5.25126 -0.045625 0.048650 -0.060767
11.40439 6.16206 7.71155 -0.100583 -2.233446 1.236415
11.53801 7.22729 6.38536 -0.075847 -0.178250 -0.887335
13.12493 7.62003 7.60352 -3.428410 -0.564013 0.210516
4.62565 7.75061 6.95014 -0.096412 -0.089440 -0.087540
5.28999 8.31266 8.51713 0.015429 -0.003204 0.056837
5.61589 9.25717 7.02838 0.013576 -0.009544 -0.008406
7.44862 3.90602 8.26301 0.018391 -0.067451 -0.010336
8.27727 5.38543 8.88046 0.001894 -0.004426 0.004634
6.66496 4.91700 9.50077 -0.053174 0.003372 0.071475
7.44481 8.13048 4.84258 0.001778 0.024833 0.019908
8.28228 6.56182 5.07453 0.076528 -0.042381 0.016931
6.51154 6.58768 4.78983 -0.057476 -0.032090 -0.011908
10.63664 7.76178 7.64949 -4.991251 4.905835 2.832415
-----------------------------------------------------------------------------------
total drift: 0.010726 -0.021965 0.001576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -99.3163125046 eV
energy without entropy= -99.2842081320 energy(sigma->0) = -99.30561105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.681 0.987 0.332 1.999
2 1.283 2.775 0.006 4.064
3 1.244 2.919 0.012 4.175
4 0.711 1.477 0.022 2.210
5 0.676 1.486 0.017 2.180
6 0.668 1.455 0.041 2.164
7 0.676 1.485 0.017 2.178
8 0.178 0.003 0.000 0.181
9 0.169 0.002 0.000 0.171
10 0.103 0.000 0.000 0.103
11 0.162 0.002 0.000 0.165
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.169
15 0.165 0.002 0.000 0.167
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.198 0.004 0.000 0.203
--------------------------------------------------
tot 8.05 12.61 0.45 21.12
total amount of memory used by VASP MPI-rank0 349499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1817. 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): 82.347
User time (sec): 75.915
System time (sec): 6.432
Elapsed time (sec): 86.595
Maximum memory used (kb): 1153388.
Average memory used (kb): N/A
Minor page faults: 168979
Major page faults: 0
Voluntary context switches: 9711