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 0.351 0.485 0.475- 2 1.60 3 1.67 5 1.91 7 1.91
2 0.413 0.533 0.524- 1 1.60
3 0.331 0.381 0.505- 6 1.42 1 1.67
4 0.577 0.471 0.496- 20 1.01 8 1.06 9 1.09
5 0.272 0.552 0.494- 11 1.10 12 1.10 13 1.10 1 1.91
6 0.364 0.331 0.572- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.367 0.477 0.350- 18 1.10 17 1.10 19 1.10 1 1.91
8 0.577 0.402 0.511- 4 1.06
9 0.588 0.479 0.426- 4 1.09
10 0.641 0.501 0.523-
11 0.230 0.518 0.460- 5 1.10
12 0.262 0.557 0.566- 5 1.10
13 0.279 0.619 0.466- 5 1.10
14 0.371 0.263 0.548- 6 1.10
15 0.413 0.361 0.590- 6 1.10
16 0.333 0.329 0.633- 6 1.10
17 0.371 0.545 0.323- 7 1.10
18 0.414 0.441 0.339- 7 1.10
19 0.326 0.441 0.319- 7 1.10
20 0.535 0.507 0.511- 4 1.01
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)
0.351413810 0.485286530 0.475403790
0.412878620 0.532560130 0.524437980
0.331087430 0.381179160 0.504833650
0.576683150 0.471035830 0.496372130
0.271505880 0.552336250 0.493877060
0.364227680 0.331360710 0.572164430
0.367442050 0.476856540 0.349998460
0.576712810 0.402063480 0.511435150
0.588383360 0.479429640 0.426190760
0.641285570 0.500648200 0.523189630
0.230172000 0.517985950 0.460412530
0.261781860 0.556623910 0.565672470
0.278916910 0.619358710 0.466284120
0.371131920 0.262661750 0.548199750
0.412861380 0.360980070 0.589862760
0.332772420 0.328885710 0.632541350
0.371395450 0.544637270 0.323002650
0.414377200 0.440771030 0.339133840
0.325693460 0.440680340 0.319270910
0.535366430 0.507378070 0.511028130
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)
0.35141381 0.48528653 0.47540379
0.41287862 0.53256013 0.52443798
0.33108743 0.38117916 0.50483365
0.57668315 0.47103583 0.49637213
0.27150588 0.55233625 0.49387706
0.36422768 0.33136071 0.57216443
0.36744205 0.47685654 0.34999846
0.57671281 0.40206348 0.51143515
0.58838336 0.47942964 0.42619076
0.64128557 0.50064820 0.52318963
0.23017200 0.51798595 0.46041253
0.26178186 0.55662391 0.56567247
0.27891691 0.61935871 0.46628412
0.37113192 0.26266175 0.54819975
0.41286138 0.36098007 0.58986276
0.33277242 0.32888571 0.63254135
0.37139545 0.54463727 0.32300265
0.41437720 0.44077103 0.33913384
0.32569346 0.44068034 0.31927091
0.53536643 0.50737807 0.51102813
position of ions in cartesian coordinates (Angst):
7.02827620 7.27929795 7.13105685
8.25757240 7.98840195 7.86656970
6.62174860 5.71768740 7.57250475
11.53366300 7.06553745 7.44558195
5.43011760 8.28504375 7.40815590
7.28455360 4.97041065 8.58246645
7.34884100 7.15284810 5.24997690
11.53425620 6.03095220 7.67152725
11.76766720 7.19144460 6.39286140
12.82571140 7.50972300 7.84784445
4.60344000 7.76978925 6.90618795
5.23563720 8.34935865 8.48508705
5.57833820 9.29038065 6.99426180
7.42263840 3.93992625 8.22299625
8.25722760 5.41470105 8.84794140
6.65544840 4.93328565 9.48812025
7.42790900 8.16955905 4.84503975
8.28754400 6.61156545 5.08700760
6.51386920 6.61020510 4.78906365
10.70732860 7.61067105 7.66542195
--------------------------------------------------------------------------------------------------------
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 349501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1819. 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 1501
Maximum index for augmentation-charges 2273 (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) : 0.3706164E+03 (-0.9239907E+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 = 2328.04966868
-Hartree energ DENC = -3561.25539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.24329533
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.02310535
eigenvalues EBANDS = -255.05592544
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.61641958 eV
energy without entropy = 370.59331424 energy(sigma->0) = 370.60871780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2933481E+03 (-0.2814841E+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 = 2328.04966868
-Hartree energ DENC = -3561.25539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.24329533
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04235609
eigenvalues EBANDS = -548.33855895
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.26832464 eV
energy without entropy = 77.31068072 energy(sigma->0) = 77.28244333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1669344E+03 (-0.1657622E+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 = 2328.04966868
-Hartree energ DENC = -3561.25539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.24329533
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05638318
eigenvalues EBANDS = -715.25889897
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66604248 eV
energy without entropy = -89.60965930 energy(sigma->0) = -89.64724809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2399420E+02 (-0.2392633E+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 = 2328.04966868
-Hartree energ DENC = -3561.25539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.24329533
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05293071
eigenvalues EBANDS = -739.25655178
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.66024282 eV
energy without entropy = -113.60731211 energy(sigma->0) = -113.64259925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6345840E+00 (-0.6341470E+00)
number of electron 44.9999983 magnetization
augmentation part 2.0567883 magnetization
Broyden mixing:
rms(total) = 0.19255E+01 rms(broyden)= 0.19246E+01
rms(prec ) = 0.21116E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3561.25539712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.24329533
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05331948
eigenvalues EBANDS = -739.89074706
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.29482686 eV
energy without entropy = -114.24150738 energy(sigma->0) = -114.27705370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1005779E+02 (-0.3813024E+01)
number of electron 44.9999994 magnetization
augmentation part 1.7114423 magnetization
Broyden mixing:
rms(total) = 0.11370E+01 rms(broyden)= 0.11358E+01
rms(prec ) = 0.12128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3658.06488942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.93781576
PAW double counting = 2082.38696643 -2071.81823145
entropy T*S EENTRO = -0.03097309
eigenvalues EBANDS = -637.70615569
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.23703206 eV
energy without entropy = -104.20605897 energy(sigma->0) = -104.22670770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1180056E+01 (-0.1845064E+01)
number of electron 44.9999989 magnetization
augmentation part 1.7651320 magnetization
Broyden mixing:
rms(total) = 0.77584E+00 rms(broyden)= 0.77408E+00
rms(prec ) = 0.85220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
1.4412 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3690.79421642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.92660465
PAW double counting = 2780.28621006 -2769.77904647
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -605.69854398
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.05697571 eV
energy without entropy = -103.00055676 energy(sigma->0) = -103.03816939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.9733941E+00 (-0.7301152E+00)
number of electron 44.9999992 magnetization
augmentation part 1.6976344 magnetization
Broyden mixing:
rms(total) = 0.40806E+00 rms(broyden)= 0.40655E+00
rms(prec ) = 0.43657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
1.9202 1.2881 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3714.07043611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.46693621
PAW double counting = 3272.44859717 -3262.02384172
entropy T*S EENTRO = -0.03241252
eigenvalues EBANDS = -582.93086002
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.08358159 eV
energy without entropy = -102.05116907 energy(sigma->0) = -102.07277741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3425756E+00 (-0.8459347E-01)
number of electron 44.9999993 magnetization
augmentation part 1.6885527 magnetization
Broyden mixing:
rms(total) = 0.13958E+00 rms(broyden)= 0.13936E+00
rms(prec ) = 0.16059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.1132 1.3571 0.7571 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3733.87516152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.67850014
PAW double counting = 3681.33555509 -3670.89046883
entropy T*S EENTRO = -0.05156604
eigenvalues EBANDS = -563.99630018
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.74100594 eV
energy without entropy = -101.68943991 energy(sigma->0) = -101.72381726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3416547E-01 (-0.3222951E-01)
number of electron 44.9999991 magnetization
augmentation part 1.7071330 magnetization
Broyden mixing:
rms(total) = 0.10172E+00 rms(broyden)= 0.10130E+00
rms(prec ) = 0.12690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.1832 1.3356 0.8492 0.5386 0.5838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3740.57088660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.97608000
PAW double counting = 3763.75400450 -3753.28390030
entropy T*S EENTRO = -0.03116183
eigenvalues EBANDS = -557.60941164
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.70684047 eV
energy without entropy = -101.67567864 energy(sigma->0) = -101.69645320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2459298E-01 (-0.2029970E-01)
number of electron 44.9999992 magnetization
augmentation part 1.6905657 magnetization
Broyden mixing:
rms(total) = 0.68938E-01 rms(broyden)= 0.68633E-01
rms(prec ) = 0.84727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.0023 1.7879 1.0856 1.0856 0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3744.56407216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.10910494
PAW double counting = 3773.88011070 -3763.40342299
entropy T*S EENTRO = -0.04549968
eigenvalues EBANDS = -553.71690370
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68224749 eV
energy without entropy = -101.63674780 energy(sigma->0) = -101.66708093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1277364E-01 (-0.8220086E-02)
number of electron 44.9999991 magnetization
augmentation part 1.7036994 magnetization
Broyden mixing:
rms(total) = 0.43233E-01 rms(broyden)= 0.43055E-01
rms(prec ) = 0.58554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.2050 2.2050 1.0733 0.9722 0.9722 0.4577 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3749.72298964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.21207583
PAW double counting = 3757.16315019 -3746.65988332
entropy T*S EENTRO = -0.03237367
eigenvalues EBANDS = -548.68788862
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66947385 eV
energy without entropy = -101.63710017 energy(sigma->0) = -101.65868262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.7148295E-02 (-0.1139960E-02)
number of electron 44.9999991 magnetization
augmentation part 1.6997025 magnetization
Broyden mixing:
rms(total) = 0.36281E-01 rms(broyden)= 0.36249E-01
rms(prec ) = 0.47595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
2.3970 2.3970 1.2292 1.2292 0.8578 0.8578 0.4635 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3753.91663634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.30732358
PAW double counting = 3748.74322399 -3738.23397300
entropy T*S EENTRO = -0.03683960
eigenvalues EBANDS = -544.58385957
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66232555 eV
energy without entropy = -101.62548595 energy(sigma->0) = -101.65004568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5436093E-03 (-0.3570425E-02)
number of electron 44.9999992 magnetization
augmentation part 1.6901643 magnetization
Broyden mixing:
rms(total) = 0.42126E-01 rms(broyden)= 0.41830E-01
rms(prec ) = 0.49010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
3.1460 2.4125 1.4481 1.1912 1.0858 0.7981 0.7981 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3757.85660817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38165721
PAW double counting = 3745.26024709 -3734.74552269
entropy T*S EENTRO = -0.04974485
eigenvalues EBANDS = -540.71133314
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66286916 eV
energy without entropy = -101.61312431 energy(sigma->0) = -101.64628754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4866993E-02 (-0.1055031E-02)
number of electron 44.9999992 magnetization
augmentation part 1.6895514 magnetization
Broyden mixing:
rms(total) = 0.51798E-01 rms(broyden)= 0.51738E-01
rms(prec ) = 0.59941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
3.6633 2.4200 1.6844 1.0901 1.0901 0.4673 0.4673 0.7818 0.7818 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3761.28889203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.43126833
PAW double counting = 3738.57914639 -3728.05943046
entropy T*S EENTRO = -0.04670528
eigenvalues EBANDS = -537.34155851
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66773615 eV
energy without entropy = -101.62103088 energy(sigma->0) = -101.65216773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9637845E-03 (-0.2156029E-02)
number of electron 44.9999992 magnetization
augmentation part 1.6961140 magnetization
Broyden mixing:
rms(total) = 0.18364E-01 rms(broyden)= 0.18081E-01
rms(prec ) = 0.20257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
3.9173 2.4091 1.8661 1.2048 0.8466 0.8466 0.8845 0.8602 0.8602 0.4675
0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3762.14441665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.43168407
PAW double counting = 3735.76397534 -3725.24477702
entropy T*S EENTRO = -0.03831834
eigenvalues EBANDS = -536.49528273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.66869994 eV
energy without entropy = -101.63038160 energy(sigma->0) = -101.65592716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4683686E-02 (-0.2074017E-03)
number of electron 44.9999992 magnetization
augmentation part 1.6949540 magnetization
Broyden mixing:
rms(total) = 0.97740E-02 rms(broyden)= 0.96970E-02
rms(prec ) = 0.12167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
4.9529 2.6550 2.0301 1.5373 1.0885 1.0885 0.9681 0.8428 0.8428 0.6956
0.4674 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3762.93002684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.43547518
PAW double counting = 3736.52899394 -3726.01179738
entropy T*S EENTRO = -0.04061083
eigenvalues EBANDS = -535.71385309
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.67338363 eV
energy without entropy = -101.63277280 energy(sigma->0) = -101.65984668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7631467E-02 (-0.1678909E-03)
number of electron 44.9999992 magnetization
augmentation part 1.6963409 magnetization
Broyden mixing:
rms(total) = 0.17372E-01 rms(broyden)= 0.17358E-01
rms(prec ) = 0.20113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
5.6752 2.9433 2.2753 1.7646 0.8611 0.8611 1.1687 0.9796 0.9796 0.9870
0.4674 0.4674 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3763.82830171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.42533783
PAW double counting = 3736.17938511 -3725.66198172
entropy T*S EENTRO = -0.04030011
eigenvalues EBANDS = -534.81358988
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68101509 eV
energy without entropy = -101.64071498 energy(sigma->0) = -101.66758172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3351054E-02 (-0.3795831E-03)
number of electron 44.9999992 magnetization
augmentation part 1.6935050 magnetization
Broyden mixing:
rms(total) = 0.95679E-02 rms(broyden)= 0.94732E-02
rms(prec ) = 0.10406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
6.1606 2.9470 2.3048 1.4951 1.4951 1.1799 1.1799 0.9082 0.9082 0.4674
0.4674 0.8507 0.8507 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.29046981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.42758912
PAW double counting = 3737.87733887 -3727.36093737
entropy T*S EENTRO = -0.04391862
eigenvalues EBANDS = -534.35240373
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68436615 eV
energy without entropy = -101.64044752 energy(sigma->0) = -101.66972661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1799341E-02 (-0.2216420E-04)
number of electron 44.9999992 magnetization
augmentation part 1.6939782 magnetization
Broyden mixing:
rms(total) = 0.26072E-02 rms(broyden)= 0.25228E-02
rms(prec ) = 0.30053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
7.1158 3.4072 2.2074 2.2074 1.2815 1.2815 0.9043 0.9043 1.0181 1.0181
0.4674 0.4674 0.7935 0.7935 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37507115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.42601984
PAW double counting = 3737.61681802 -3727.10041521
entropy T*S EENTRO = -0.04186405
eigenvalues EBANDS = -534.27008833
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68616549 eV
energy without entropy = -101.64430143 energy(sigma->0) = -101.67221080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1357530E-02 (-0.1204001E-04)
number of electron 44.9999992 magnetization
augmentation part 1.6942970 magnetization
Broyden mixing:
rms(total) = 0.15475E-02 rms(broyden)= 0.15379E-02
rms(prec ) = 0.17829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
7.5162 3.8769 2.2206 2.2206 1.4412 1.2575 1.2575 0.9155 0.9155 1.0752
1.0752 0.4674 0.4674 0.7947 0.7947 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.34914575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41966668
PAW double counting = 3737.41328255 -3726.89604904
entropy T*S EENTRO = -0.04171102
eigenvalues EBANDS = -534.29200183
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68752302 eV
energy without entropy = -101.64581200 energy(sigma->0) = -101.67361934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8637337E-03 (-0.6164610E-05)
number of electron 44.9999992 magnetization
augmentation part 1.6944117 magnetization
Broyden mixing:
rms(total) = 0.91240E-03 rms(broyden)= 0.91106E-03
rms(prec ) = 0.10859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
8.1355 4.4508 2.4635 2.4057 2.0355 1.1202 1.1202 0.9002 0.9002 1.0466
1.0466 0.4674 0.4674 0.9239 0.8308 0.8308 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.34417389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41742224
PAW double counting = 3737.59576706 -3727.07814851
entropy T*S EENTRO = -0.04189516
eigenvalues EBANDS = -534.29579388
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68838675 eV
energy without entropy = -101.64649159 energy(sigma->0) = -101.67442170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3868756E-03 (-0.1965903E-05)
number of electron 44.9999992 magnetization
augmentation part 1.6943570 magnetization
Broyden mixing:
rms(total) = 0.78674E-03 rms(broyden)= 0.78652E-03
rms(prec ) = 0.87203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
8.4151 4.9467 2.8921 2.4421 1.7274 1.5745 1.1388 1.1388 0.9090 0.9090
1.2273 1.0570 1.0570 0.4674 0.4674 0.8148 0.8148 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.35436813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41728708
PAW double counting = 3737.58708768 -3727.06948164
entropy T*S EENTRO = -0.04184716
eigenvalues EBANDS = -534.28588685
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68877363 eV
energy without entropy = -101.64692647 energy(sigma->0) = -101.67482457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1969061E-03 (-0.1154200E-05)
number of electron 44.9999992 magnetization
augmentation part 1.6942132 magnetization
Broyden mixing:
rms(total) = 0.62778E-03 rms(broyden)= 0.61987E-03
rms(prec ) = 0.69375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
8.4837 5.3192 2.9844 2.4896 1.9070 1.9070 1.1403 1.1403 0.9005 0.9005
1.1129 1.1129 0.9877 0.9877 0.4674 0.4674 0.7994 0.7994 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37710599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41765918
PAW double counting = 3737.52045540 -3727.00292855
entropy T*S EENTRO = -0.04207996
eigenvalues EBANDS = -534.26340600
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68897053 eV
energy without entropy = -101.64689057 energy(sigma->0) = -101.67494388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5976821E-04 (-0.4084988E-06)
number of electron 44.9999992 magnetization
augmentation part 1.6942780 magnetization
Broyden mixing:
rms(total) = 0.49788E-03 rms(broyden)= 0.49705E-03
rms(prec ) = 0.53947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
8.6854 5.5980 3.2900 2.5238 2.0050 2.0050 1.3955 1.3955 1.1708 1.1708
0.9067 0.9067 0.4674 0.4674 1.0291 1.0291 0.9536 0.8065 0.8065 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37658029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41748430
PAW double counting = 3737.47780031 -3726.96034053
entropy T*S EENTRO = -0.04199889
eigenvalues EBANDS = -534.26383061
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68903030 eV
energy without entropy = -101.64703141 energy(sigma->0) = -101.67503067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5495272E-04 (-0.1951683E-06)
number of electron 44.9999992 magnetization
augmentation part 1.6942870 magnetization
Broyden mixing:
rms(total) = 0.15037E-03 rms(broyden)= 0.14646E-03
rms(prec ) = 0.16747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
8.8206 5.8119 3.6763 2.3909 2.3909 2.0609 1.1708 1.1708 1.4137 1.2797
1.2797 0.9051 0.9051 0.4674 0.4674 0.9905 0.9905 0.8661 0.8147 0.8147
0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37806923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41730924
PAW double counting = 3737.39396265 -3726.87657074
entropy T*S EENTRO = -0.04194139
eigenvalues EBANDS = -534.26221119
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68908525 eV
energy without entropy = -101.64714387 energy(sigma->0) = -101.67510479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1522226E-04 (-0.6568020E-07)
number of electron 44.9999992 magnetization
augmentation part 1.6943065 magnetization
Broyden mixing:
rms(total) = 0.23020E-03 rms(broyden)= 0.22887E-03
rms(prec ) = 0.24237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
8.7933 6.0246 3.7814 2.7772 2.3878 1.6985 1.6985 1.4094 1.4094 1.2011
1.2011 0.9070 0.9070 0.4674 0.4674 1.0603 1.0603 0.6474 0.8115 0.8115
0.8566 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37772882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41723001
PAW double counting = 3737.39190418 -3726.87446846
entropy T*S EENTRO = -0.04191300
eigenvalues EBANDS = -534.26255979
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68910048 eV
energy without entropy = -101.64718748 energy(sigma->0) = -101.67512948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.9697344E-05 (-0.1407036E-07)
number of electron 44.9999992 magnetization
augmentation part 1.6943065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2328.04966868
-Hartree energ DENC = -3764.37743492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41721448
PAW double counting = 3737.42033204 -3726.90287031
entropy T*S EENTRO = -0.04193014
eigenvalues EBANDS = -534.26285671
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.68911017 eV
energy without entropy = -101.64718003 energy(sigma->0) = -101.67513346
--------------------------------------------------------------------------------------------------------
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 -93.5077 2 -79.1800 3 -80.8045 4 -57.8797 5 -58.7227
6 -59.7600 7 -58.6951 8 -41.5872 9 -41.1875 10 -39.9897
11 -42.2952 12 -42.2296 13 -42.2322 14 -42.0777 15 -41.9320
16 -42.1220 17 -42.2136 18 -42.1964 19 -42.2517 20 -41.9196
E-fermi : -6.1565 XC(G=0): -0.6016 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4272 2.00000
2 -22.3827 2.00000
3 -17.8034 2.00000
4 -17.1571 2.00000
5 -16.8114 2.00000
6 -16.4039 2.00000
7 -12.6193 2.00000
8 -11.0459 2.00000
9 -11.0443 2.00000
10 -10.5303 2.00000
11 -10.3175 2.00000
12 -10.0509 2.00000
13 -9.9624 2.00000
14 -9.7557 2.00000
15 -9.5879 2.00000
16 -9.0494 2.00000
17 -8.3149 2.00000
18 -7.8912 2.00000
19 -7.4153 2.00000
20 -7.3445 2.00000
21 -6.8045 2.00005
22 -6.3330 2.01651
23 -6.1545 0.98344
24 -0.6982 0.00000
25 -0.2592 0.00000
26 -0.0693 0.00000
27 0.1257 0.00000
28 0.2810 0.00000
29 0.3287 0.00000
30 0.4745 0.00000
31 0.5939 0.00000
32 0.6460 0.00000
33 0.6986 0.00000
34 0.7991 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
19.621 27.382 -0.012 -0.004 -0.011 -0.023 -0.007 -0.021
27.382 38.217 -0.017 -0.005 -0.015 -0.031 -0.009 -0.029
-0.012 -0.017 4.358 -0.000 0.001 8.129 -0.000 0.002
-0.004 -0.005 -0.000 4.356 0.001 -0.000 8.126 0.002
-0.011 -0.015 0.001 0.001 4.357 0.002 0.002 8.128
-0.023 -0.031 8.129 -0.000 0.002 15.174 -0.000 0.004
-0.007 -0.009 -0.000 8.126 0.002 -0.000 15.169 0.003
-0.021 -0.029 0.002 0.002 8.128 0.004 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
10.529 -5.267 -0.334 1.147 1.060 0.137 -0.504 -0.474
-5.267 2.832 0.320 -0.775 -0.664 -0.114 0.325 0.292
-0.334 0.320 5.333 0.223 1.038 -1.704 -0.071 -0.450
1.147 -0.775 0.223 4.379 0.646 -0.069 -1.244 -0.262
1.060 -0.664 1.038 0.646 5.245 -0.448 -0.263 -1.600
0.137 -0.114 -1.704 -0.069 -0.448 0.568 0.025 0.185
-0.504 0.325 -0.071 -1.244 -0.263 0.025 0.373 0.107
-0.474 0.292 -0.450 -0.262 -1.600 0.185 0.107 0.518
------------------------ 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 658.26753 955.64013 714.14133 -32.49796 -271.17752 105.99854
Hartree 1143.22698 1392.53653 1228.62079 -34.18810 -194.35512 57.83355
E(xc) -172.41757 -172.21451 -172.54485 0.05148 -0.31925 0.23093
Local -2247.20124 -2784.40370 -2389.08309 64.88697 458.30415 -160.91457
n-local -63.22293 -65.80403 -63.77098 -0.34916 0.54199 0.91213
augment 7.87646 7.91109 7.69163 0.33363 0.13022 -0.00057
Kinetic 665.88510 664.00415 671.71153 -1.24038 6.74660 -5.97747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9001742 -0.6448340 -1.5481316 -3.0035168 -0.1289305 -1.9174551
in kB -2.1006945 -0.2295863 -0.5511959 -1.0693703 -0.0459043 -0.6826896
external PRESSURE = -0.9604922 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
-----------------------------------------------------------------------------------------------
0.468E+02 -.483E+02 0.498E+02 -.418E+02 0.525E+02 -.476E+02 -.470E+01 -.418E+01 -.216E+01 -.496E-03 0.354E-03 -.566E-03
-.154E+03 -.164E+03 -.111E+03 0.180E+03 0.181E+03 0.127E+03 -.270E+02 -.171E+02 -.159E+02 0.189E-04 0.331E-03 0.131E-04
0.156E+03 0.133E+03 0.543E+02 -.182E+03 -.142E+03 -.740E+02 0.257E+02 0.855E+01 0.196E+02 -.161E-03 0.412E-03 -.359E-03
-.966E+02 -.531E+01 -.164E+02 0.981E+02 0.556E+01 0.170E+02 0.550E+01 0.193E+00 -.133E+01 -.106E-04 0.294E-05 -.624E-04
0.117E+03 -.826E+02 -.122E+02 -.117E+03 0.825E+02 0.122E+02 -.504E+00 0.218E+00 0.307E-01 0.151E-04 -.570E-04 -.136E-03
-.435E+02 0.149E+03 -.133E+03 0.472E+02 -.153E+03 0.137E+03 -.361E+01 0.362E+01 -.488E+01 0.280E-03 -.450E-03 0.573E-03
-.701E+01 -.684E+01 0.137E+03 0.703E+01 0.690E+01 -.137E+03 -.360E-01 -.351E-01 -.561E+00 -.170E-03 0.430E-04 0.370E-04
-.198E+02 0.563E+02 -.132E+02 0.197E+02 -.634E+02 0.149E+02 -.101E+00 0.599E+01 -.128E+01 0.105E-04 0.327E-04 -.229E-04
-.297E+02 -.678E+01 0.548E+02 0.307E+02 0.732E+01 -.609E+02 -.133E+01 -.736E+00 0.542E+01 -.139E-04 -.828E-05 0.236E-04
-.486E+02 -.135E+02 -.129E+02 0.467E+02 0.132E+02 0.129E+02 -.221E+01 -.694E+00 -.564E+00 -.316E-04 -.136E-04 -.170E-04
0.695E+02 0.120E+02 0.254E+02 -.738E+02 -.147E+02 -.280E+02 0.421E+01 0.258E+01 0.250E+01 0.846E-04 0.723E-04 0.252E-04
0.343E+02 -.202E+02 -.624E+02 -.353E+02 0.206E+02 0.679E+02 0.999E+00 -.358E+00 -.545E+01 -.405E-05 0.120E-04 -.100E-03
0.143E+02 -.696E+02 0.198E+02 -.135E+02 0.747E+02 -.219E+02 -.731E+00 -.510E+01 0.204E+01 -.458E-04 -.103E-03 0.143E-04
-.113E+02 0.792E+02 0.599E+01 0.120E+02 -.846E+02 -.783E+01 -.718E+00 0.529E+01 0.183E+01 0.359E-04 -.796E-04 0.240E-04
-.600E+02 0.411E+01 -.383E+02 0.650E+02 -.182E+01 0.397E+02 -.502E+01 -.230E+01 -.141E+01 0.537E-04 -.733E-04 0.711E-04
0.341E+02 0.222E+02 -.696E+02 -.372E+02 -.224E+02 0.742E+02 0.314E+01 0.207E+00 -.458E+01 -.174E-04 -.315E-04 0.101E-03
-.557E+01 -.566E+02 0.475E+02 0.601E+01 0.617E+02 -.496E+02 -.440E+00 -.511E+01 0.207E+01 -.398E-04 -.654E-04 -.192E-05
-.521E+02 0.292E+02 0.380E+02 0.569E+02 -.320E+02 -.388E+02 -.477E+01 0.273E+01 0.855E+00 -.762E-04 0.314E-04 -.255E-04
0.446E+02 0.287E+02 0.526E+02 -.488E+02 -.314E+02 -.549E+02 0.416E+01 0.275E+01 0.235E+01 0.470E-04 0.581E-04 0.181E-04
0.129E+02 -.327E+02 -.143E+02 -.212E+02 0.384E+02 0.171E+02 0.588E+01 -.379E+01 -.139E+01 0.780E-04 -.272E-04 -.401E-04
-----------------------------------------------------------------------------------------------
0.156E+01 0.726E+01 0.276E+01 -.284E-13 0.711E-14 0.284E-13 -.156E+01 -.726E+01 -.276E+01 -.442E-03 0.441E-03 -.430E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.02828 7.27930 7.13106 0.223837 0.036047 0.092732
8.25757 7.98840 7.86657 -0.102490 -0.040402 -0.078041
6.62175 5.71769 7.57250 -0.085903 0.016703 -0.063709
11.53366 7.06554 7.44558 6.984079 0.441658 -0.707400
5.43012 8.28504 7.40816 -0.039502 0.087158 0.028057
7.28455 4.97041 8.58247 0.065612 0.008199 0.018383
7.34884 7.15285 5.24998 -0.014558 0.024160 -0.037377
11.53426 6.03095 7.67153 -0.229671 -1.156474 0.470746
11.76767 7.19144 6.39286 -0.265372 -0.195051 -0.658389
12.82571 7.50972 7.84784 -4.130500 -0.994005 -0.507368
4.60344 7.76979 6.90619 -0.056169 -0.048561 -0.050943
5.23564 8.34936 8.48509 0.010380 -0.002080 0.036685
5.57834 9.29038 6.99426 0.011148 -0.006623 -0.007476
7.42264 3.93993 8.22300 0.010254 -0.038247 -0.005299
8.25723 5.41470 8.84794 0.000584 -0.006556 -0.000095
6.65545 4.93329 9.48812 -0.028880 0.001255 0.035447
7.42791 8.16956 4.84504 0.002510 0.013787 0.012890
8.28754 6.61157 5.08701 0.043908 -0.025949 0.009823
6.51387 6.61021 4.78906 -0.036680 -0.019156 -0.001013
10.70733 7.61067 7.66542 -2.362586 1.904138 1.412347
-----------------------------------------------------------------------------------
total drift: -0.001765 -0.004767 -0.000981
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.6891101734 eV
energy without entropy= -101.6471800293 energy(sigma->0) = -101.67513346
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.682 0.987 0.332 2.001
2 1.283 2.776 0.007 4.066
3 1.245 2.915 0.012 4.172
4 0.680 1.480 0.021 2.180
5 0.676 1.483 0.017 2.176
6 0.668 1.453 0.040 2.162
7 0.676 1.482 0.017 2.175
8 0.172 0.002 0.000 0.174
9 0.167 0.002 0.000 0.170
10 0.121 0.001 0.000 0.122
11 0.162 0.002 0.000 0.164
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 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.179 0.003 0.000 0.183
--------------------------------------------------
tot 8.02 12.60 0.45 21.07
total amount of memory used by VASP MPI-rank0 349501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1819. 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): 81.340
User time (sec): 75.344
System time (sec): 5.996
Elapsed time (sec): 85.273
Maximum memory used (kb): 1149288.
Average memory used (kb): N/A
Minor page faults: 167541
Major page faults: 0
Voluntary context switches: 8876