iterations/neb0_image02_iter128_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 02:27:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.468 0.241 0.482- 5 1.64 6 1.64
2 0.537 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.371 0.671- 5 1.64 7 1.64
4 0.275 0.629 0.600- 18 0.97 7 1.65
5 0.330 0.242 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.718- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.537 0.643 0.374- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.328 0.119 0.653- 5 1.49
10 0.212 0.247 0.479- 5 1.49
11 0.660 0.261 0.321- 6 1.49
12 0.684 0.361 0.546- 6 1.49
13 0.116 0.495 0.739- 7 1.48
14 0.333 0.556 0.842- 7 1.49
15 0.399 0.692 0.345- 8 1.49
16 0.631 0.692 0.269- 8 1.49
17 0.581 0.695 0.507- 8 1.50
18 0.340 0.700 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467683030 0.241176730 0.481848730
0.537055720 0.477980990 0.373917830
0.327301550 0.371368790 0.671237850
0.274850990 0.629420340 0.600048050
0.329617280 0.242066300 0.570448160
0.592749990 0.334917980 0.431262430
0.261243890 0.514412800 0.718200300
0.536636980 0.642526130 0.373717170
0.327972970 0.118612340 0.652973380
0.212240760 0.247355220 0.478983250
0.659646230 0.261366480 0.320867760
0.683934330 0.360612010 0.546376740
0.115617540 0.495204150 0.738847620
0.332582820 0.556142300 0.842213500
0.399259910 0.692476490 0.344746970
0.630870030 0.691846810 0.269079370
0.580949050 0.694583110 0.507367960
0.339873040 0.700449010 0.608920950
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46768303 0.24117673 0.48184873
0.53705572 0.47798099 0.37391783
0.32730155 0.37136879 0.67123785
0.27485099 0.62942034 0.60004805
0.32961728 0.24206630 0.57044816
0.59274999 0.33491798 0.43126243
0.26124389 0.51441280 0.71820030
0.53663698 0.64252613 0.37371717
0.32797297 0.11861234 0.65297338
0.21224076 0.24735522 0.47898325
0.65964623 0.26136648 0.32086776
0.68393433 0.36061201 0.54637674
0.11561754 0.49520415 0.73884762
0.33258282 0.55614230 0.84221350
0.39925991 0.69247649 0.34474697
0.63087003 0.69184681 0.26907937
0.58094905 0.69458311 0.50736796
0.33987304 0.70044901 0.60892095
position of ions in cartesian coordinates (Angst):
4.67683030 2.41176730 4.81848730
5.37055720 4.77980990 3.73917830
3.27301550 3.71368790 6.71237850
2.74850990 6.29420340 6.00048050
3.29617280 2.42066300 5.70448160
5.92749990 3.34917980 4.31262430
2.61243890 5.14412800 7.18200300
5.36636980 6.42526130 3.73717170
3.27972970 1.18612340 6.52973380
2.12240760 2.47355220 4.78983250
6.59646230 2.61366480 3.20867760
6.83934330 3.60612010 5.46376740
1.15617540 4.95204150 7.38847620
3.32582820 5.56142300 8.42213500
3.99259910 6.92476490 3.44746970
6.30870030 6.91846810 2.69079370
5.80949050 6.94583110 5.07367960
3.39873040 7.00449010 6.08920950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3646963E+03 (-0.1432955E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2685.96909916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88838205
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00122742
eigenvalues EBANDS = -273.78003453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.69627437 eV
energy without entropy = 364.69504695 energy(sigma->0) = 364.69586523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3607656E+03 (-0.3463114E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2685.96909916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88838205
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297489
eigenvalues EBANDS = -634.54734770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93070868 eV
energy without entropy = 3.92773379 energy(sigma->0) = 3.92971705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9952817E+02 (-0.9919542E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2685.96909916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88838205
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952646
eigenvalues EBANDS = -734.09207074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59746279 eV
energy without entropy = -95.61698925 energy(sigma->0) = -95.60397161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4616659E+01 (-0.4605465E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2685.96909916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88838205
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640623
eigenvalues EBANDS = -738.71560945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21412173 eV
energy without entropy = -100.24052797 energy(sigma->0) = -100.22292381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8893493E-01 (-0.8889356E-01)
number of electron 50.0000111 magnetization
augmentation part 2.6742431 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2685.96909916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88838205
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02595044
eigenvalues EBANDS = -738.80408858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30305666 eV
energy without entropy = -100.32900710 energy(sigma->0) = -100.31170681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8628017E+01 (-0.3094643E+01)
number of electron 50.0000098 magnetization
augmentation part 2.1129025 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2789.10687380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64483336
PAW double counting = 3107.16289684 -3045.58034501
entropy T*S EENTRO = 0.02145055
eigenvalues EBANDS = -632.28313328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67503953 eV
energy without entropy = -91.69649008 energy(sigma->0) = -91.68218971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8182290E+00 (-0.1846699E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0244628 magnetization
Broyden mixing:
rms(total) = 0.48334E+00 rms(broyden)= 0.48327E+00
rms(prec ) = 0.59038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1435 1.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2815.50227940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74042609
PAW double counting = 4740.22525929 -4678.75889224
entropy T*S EENTRO = 0.02002579
eigenvalues EBANDS = -607.04748182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85681049 eV
energy without entropy = -90.87683628 energy(sigma->0) = -90.86348575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3834725E+00 (-0.5551888E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0477735 magnetization
Broyden mixing:
rms(total) = 0.16942E+00 rms(broyden)= 0.16941E+00
rms(prec ) = 0.23127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2064 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2830.46372569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96803642
PAW double counting = 5445.77482547 -5384.31059569
entropy T*S EENTRO = 0.01896745
eigenvalues EBANDS = -592.92697775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47333800 eV
energy without entropy = -90.49230544 energy(sigma->0) = -90.47966048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8909502E-01 (-0.1398523E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0512453 magnetization
Broyden mixing:
rms(total) = 0.43281E-01 rms(broyden)= 0.43258E-01
rms(prec ) = 0.86664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.3689 1.1080 1.1080 1.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2846.73065260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01055360
PAW double counting = 5759.12909413 -5697.72151528
entropy T*S EENTRO = 0.01868886
eigenvalues EBANDS = -577.55654350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38424297 eV
energy without entropy = -90.40293184 energy(sigma->0) = -90.39047259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6026166E-02 (-0.4817778E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0402248 magnetization
Broyden mixing:
rms(total) = 0.32434E-01 rms(broyden)= 0.32421E-01
rms(prec ) = 0.55011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.2628 2.2628 0.9020 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2855.65618531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38146455
PAW double counting = 5793.33090614 -5731.93754002
entropy T*S EENTRO = 0.01835358
eigenvalues EBANDS = -568.98134756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37821681 eV
energy without entropy = -90.39657039 energy(sigma->0) = -90.38433467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3493016E-02 (-0.7067479E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0420030 magnetization
Broyden mixing:
rms(total) = 0.15411E-01 rms(broyden)= 0.15410E-01
rms(prec ) = 0.34142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6857 1.9462 1.0851 1.0851 1.2292 1.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2856.69926167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33676868
PAW double counting = 5743.27057098 -5681.84567106
entropy T*S EENTRO = 0.01828437
eigenvalues EBANDS = -567.92853293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38170982 eV
energy without entropy = -90.39999420 energy(sigma->0) = -90.38780461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3404877E-02 (-0.7992376E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0469407 magnetization
Broyden mixing:
rms(total) = 0.13559E-01 rms(broyden)= 0.13547E-01
rms(prec ) = 0.24096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.6400 2.6400 0.9608 1.1369 1.1369 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2859.09360510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40228408
PAW double counting = 5739.09162608 -5677.65168244
entropy T*S EENTRO = 0.01823158
eigenvalues EBANDS = -565.61810071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38511470 eV
energy without entropy = -90.40334628 energy(sigma->0) = -90.39119189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2775745E-02 (-0.1734485E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0457155 magnetization
Broyden mixing:
rms(total) = 0.81475E-02 rms(broyden)= 0.81461E-02
rms(prec ) = 0.15318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
3.3550 2.5565 2.0917 0.9324 1.0875 1.0875 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2859.99329126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38563871
PAW double counting = 5718.04846010 -5656.60524835
entropy T*S EENTRO = 0.01816779
eigenvalues EBANDS = -564.70774925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38789045 eV
energy without entropy = -90.40605824 energy(sigma->0) = -90.39394638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2999352E-02 (-0.1336341E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0443340 magnetization
Broyden mixing:
rms(total) = 0.59253E-02 rms(broyden)= 0.59225E-02
rms(prec ) = 0.94617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
4.3726 2.4162 2.4162 1.1362 1.1362 1.0478 0.8929 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2861.49225383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42455343
PAW double counting = 5730.21799053 -5668.77552636
entropy T*S EENTRO = 0.01808233
eigenvalues EBANDS = -563.24986770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39088980 eV
energy without entropy = -90.40897213 energy(sigma->0) = -90.39691724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2269425E-02 (-0.4015212E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0433041 magnetization
Broyden mixing:
rms(total) = 0.44395E-02 rms(broyden)= 0.44382E-02
rms(prec ) = 0.66275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
5.2062 2.6728 2.3049 1.4979 1.0518 1.0518 1.0796 1.0796 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.04855272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43944858
PAW double counting = 5735.53210895 -5674.09287396
entropy T*S EENTRO = 0.01808183
eigenvalues EBANDS = -562.70750371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39315922 eV
energy without entropy = -90.41124105 energy(sigma->0) = -90.39918650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1460335E-02 (-0.6567945E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0451444 magnetization
Broyden mixing:
rms(total) = 0.31353E-02 rms(broyden)= 0.31314E-02
rms(prec ) = 0.44675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
5.9002 2.9767 2.6480 1.8092 1.0203 1.0203 1.1478 1.1478 1.1826 0.9317
0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2861.95974361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42300710
PAW double counting = 5729.41427519 -5667.97059742
entropy T*S EENTRO = 0.01807719
eigenvalues EBANDS = -562.78576982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39461956 eV
energy without entropy = -90.41269675 energy(sigma->0) = -90.40064529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8517099E-03 (-0.1365254E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0452511 magnetization
Broyden mixing:
rms(total) = 0.22682E-02 rms(broyden)= 0.22678E-02
rms(prec ) = 0.28865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.5106 3.1115 2.4863 2.1545 1.0263 1.0263 1.1305 1.1305 1.0925 0.9043
0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.03321021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42314858
PAW double counting = 5731.70579642 -5670.26225692
entropy T*S EENTRO = 0.01806176
eigenvalues EBANDS = -562.71314271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39547127 eV
energy without entropy = -90.41353303 energy(sigma->0) = -90.40149186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1984368E-03 (-0.6240072E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0449675 magnetization
Broyden mixing:
rms(total) = 0.97608E-03 rms(broyden)= 0.97512E-03
rms(prec ) = 0.13233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
6.7341 3.3129 2.3874 2.3874 1.4800 1.0428 1.0428 1.1601 1.1601 1.0683
1.0683 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.00054387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42101651
PAW double counting = 5731.80526840 -5670.36175546
entropy T*S EENTRO = 0.01805938
eigenvalues EBANDS = -562.74384647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39566970 eV
energy without entropy = -90.41372908 energy(sigma->0) = -90.40168950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1674247E-03 (-0.2599499E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0446768 magnetization
Broyden mixing:
rms(total) = 0.30823E-03 rms(broyden)= 0.30731E-03
rms(prec ) = 0.51099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
7.3633 4.0511 2.6482 2.3370 1.7451 1.0260 1.0260 1.1118 1.1118 1.0570
1.0570 0.9535 0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.01124543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42213090
PAW double counting = 5733.20120637 -5671.75809660
entropy T*S EENTRO = 0.01804780
eigenvalues EBANDS = -562.73401198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39583713 eV
energy without entropy = -90.41388493 energy(sigma->0) = -90.40185306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5308095E-04 (-0.5795854E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0446014 magnetization
Broyden mixing:
rms(total) = 0.48251E-03 rms(broyden)= 0.48242E-03
rms(prec ) = 0.60515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.4990 4.1327 2.6207 2.0566 2.0566 1.0846 1.0846 1.1257 1.1257 1.1753
1.1753 1.0140 0.9153 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.01056998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42225981
PAW double counting = 5733.50690049 -5672.06388517
entropy T*S EENTRO = 0.01804889
eigenvalues EBANDS = -562.73477607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39589021 eV
energy without entropy = -90.41393910 energy(sigma->0) = -90.40190651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3148990E-04 (-0.4670556E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0445622 magnetization
Broyden mixing:
rms(total) = 0.47889E-03 rms(broyden)= 0.47881E-03
rms(prec ) = 0.60668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
7.7240 4.4344 2.6553 2.4245 2.4245 1.7118 1.0344 1.0344 1.1269 1.1269
1.0583 1.0583 0.9941 0.9941 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2862.01163423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42255071
PAW double counting = 5732.93610104 -5671.49330461
entropy T*S EENTRO = 0.01805647
eigenvalues EBANDS = -562.73382289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39592170 eV
energy without entropy = -90.41397817 energy(sigma->0) = -90.40194053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2010591E-04 (-0.4598156E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0446347 magnetization
Broyden mixing:
rms(total) = 0.30389E-03 rms(broyden)= 0.30380E-03
rms(prec ) = 0.38109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.7524 4.6492 2.8124 2.8124 2.1517 1.8155 1.0840 1.0840 1.0612 1.0612
1.1170 1.1170 1.0149 1.0149 0.9130 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2861.99329414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42160313
PAW double counting = 5732.14838542 -5670.70539979
entropy T*S EENTRO = 0.01805620
eigenvalues EBANDS = -562.75142443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39594181 eV
energy without entropy = -90.41399800 energy(sigma->0) = -90.40196054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2071079E-05 (-0.3364364E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0446347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.83098061
-Hartree energ DENC = -2861.98731978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42123677
PAW double counting = 5732.04932434 -5670.60621790
entropy T*S EENTRO = 0.01805189
eigenvalues EBANDS = -562.75715102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39594388 eV
energy without entropy = -90.41399577 energy(sigma->0) = -90.40196117
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6554 2 -79.6646 3 -79.6546 4 -79.6578 5 -93.0955
6 -93.0893 7 -92.9993 8 -92.7675 9 -39.6675 10 -39.6346
11 -39.6407 12 -39.6185 13 -39.5723 14 -39.6666 15 -39.6809
16 -39.6690 17 -39.7624 18 -44.0399
E-fermi : -5.7630 XC(G=0): -2.6543 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2243 2.00000
2 -24.0108 2.00000
3 -23.6579 2.00000
4 -23.3300 2.00000
5 -14.0692 2.00000
6 -13.4213 2.00000
7 -12.6049 2.00000
8 -11.5711 2.00000
9 -10.5214 2.00000
10 -9.8135 2.00000
11 -9.4351 2.00000
12 -9.3397 2.00000
13 -8.9637 2.00000
14 -8.5916 2.00000
15 -8.4835 2.00000
16 -8.1882 2.00000
17 -7.8670 2.00000
18 -7.6092 2.00000
19 -7.1012 2.00000
20 -6.8892 2.00000
21 -6.7609 2.00000
22 -6.4748 2.00001
23 -6.3769 2.00013
24 -6.1396 2.02289
25 -5.9216 1.97641
26 -0.0061 0.00000
27 0.0725 0.00000
28 0.5733 0.00000
29 0.6273 0.00000
30 0.7146 0.00000
31 1.1676 0.00000
32 1.3788 0.00000
33 1.5248 0.00000
34 1.5825 0.00000
35 1.7624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0113 2.00000
3 -23.6583 2.00000
4 -23.3305 2.00000
5 -14.0694 2.00000
6 -13.4216 2.00000
7 -12.6054 2.00000
8 -11.5715 2.00000
9 -10.5208 2.00000
10 -9.8137 2.00000
11 -9.4373 2.00000
12 -9.3403 2.00000
13 -8.9636 2.00000
14 -8.5922 2.00000
15 -8.4832 2.00000
16 -8.1881 2.00000
17 -7.8680 2.00000
18 -7.6097 2.00000
19 -7.1039 2.00000
20 -6.8904 2.00000
21 -6.7620 2.00000
22 -6.4758 2.00001
23 -6.3788 2.00012
24 -6.1342 2.02474
25 -5.9268 1.98953
26 0.0783 0.00000
27 0.1252 0.00000
28 0.5366 0.00000
29 0.6773 0.00000
30 0.7610 0.00000
31 0.9269 0.00000
32 1.3067 0.00000
33 1.4387 0.00000
34 1.6537 0.00000
35 1.7388 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0113 2.00000
3 -23.6583 2.00000
4 -23.3305 2.00000
5 -14.0688 2.00000
6 -13.4214 2.00000
7 -12.6071 2.00000
8 -11.5719 2.00000
9 -10.5182 2.00000
10 -9.8134 2.00000
11 -9.4351 2.00000
12 -9.3441 2.00000
13 -8.9634 2.00000
14 -8.5914 2.00000
15 -8.4869 2.00000
16 -8.1900 2.00000
17 -7.8694 2.00000
18 -7.6085 2.00000
19 -7.1015 2.00000
20 -6.8887 2.00000
21 -6.7585 2.00000
22 -6.4809 2.00000
23 -6.3755 2.00013
24 -6.1400 2.02277
25 -5.9164 1.96210
26 0.0007 0.00000
27 0.1034 0.00000
28 0.5110 0.00000
29 0.6422 0.00000
30 0.9527 0.00000
31 1.0100 0.00000
32 1.0925 0.00000
33 1.5249 0.00000
34 1.5870 0.00000
35 1.6830 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2249 2.00000
2 -24.0113 2.00000
3 -23.6582 2.00000
4 -23.3305 2.00000
5 -14.0695 2.00000
6 -13.4215 2.00000
7 -12.6054 2.00000
8 -11.5718 2.00000
9 -10.5212 2.00000
10 -9.8143 2.00000
11 -9.4366 2.00000
12 -9.3399 2.00000
13 -8.9637 2.00000
14 -8.5915 2.00000
15 -8.4839 2.00000
16 -8.1888 2.00000
17 -7.8680 2.00000
18 -7.6102 2.00000
19 -7.1037 2.00000
20 -6.8871 2.00000
21 -6.7618 2.00000
22 -6.4760 2.00001
23 -6.3782 2.00012
24 -6.1402 2.02270
25 -5.9229 1.97983
26 0.0800 0.00000
27 0.1217 0.00000
28 0.5064 0.00000
29 0.6728 0.00000
30 0.7219 0.00000
31 1.0526 0.00000
32 1.2299 0.00000
33 1.4781 0.00000
34 1.6272 0.00000
35 1.6652 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0114 2.00000
3 -23.6584 2.00000
4 -23.3304 2.00000
5 -14.0689 2.00000
6 -13.4214 2.00000
7 -12.6072 2.00000
8 -11.5717 2.00000
9 -10.5173 2.00000
10 -9.8132 2.00000
11 -9.4368 2.00000
12 -9.3442 2.00000
13 -8.9628 2.00000
14 -8.5914 2.00000
15 -8.4862 2.00000
16 -8.1894 2.00000
17 -7.8697 2.00000
18 -7.6081 2.00000
19 -7.1031 2.00000
20 -6.8894 2.00000
21 -6.7586 2.00000
22 -6.4813 2.00000
23 -6.3768 2.00013
24 -6.1337 2.02492
25 -5.9209 1.97460
26 0.0547 0.00000
27 0.1485 0.00000
28 0.5761 0.00000
29 0.6789 0.00000
30 0.8275 0.00000
31 1.0399 0.00000
32 1.1769 0.00000
33 1.3252 0.00000
34 1.5230 0.00000
35 1.6127 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2247 2.00000
2 -24.0113 2.00000
3 -23.6582 2.00000
4 -23.3306 2.00000
5 -14.0689 2.00000
6 -13.4212 2.00000
7 -12.6073 2.00000
8 -11.5720 2.00000
9 -10.5176 2.00000
10 -9.8139 2.00000
11 -9.4359 2.00000
12 -9.3439 2.00000
13 -8.9628 2.00000
14 -8.5908 2.00000
15 -8.4868 2.00000
16 -8.1900 2.00000
17 -7.8697 2.00000
18 -7.6085 2.00000
19 -7.1029 2.00000
20 -6.8862 2.00000
21 -6.7583 2.00000
22 -6.4817 2.00000
23 -6.3764 2.00013
24 -6.1399 2.02280
25 -5.9165 1.96262
26 0.0652 0.00000
27 0.1420 0.00000
28 0.5089 0.00000
29 0.6893 0.00000
30 0.8199 0.00000
31 1.0386 0.00000
32 1.1802 0.00000
33 1.3590 0.00000
34 1.5231 0.00000
35 1.6844 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0112 2.00000
3 -23.6581 2.00000
4 -23.3306 2.00000
5 -14.0694 2.00000
6 -13.4215 2.00000
7 -12.6055 2.00000
8 -11.5717 2.00000
9 -10.5203 2.00000
10 -9.8140 2.00000
11 -9.4381 2.00000
12 -9.3400 2.00000
13 -8.9630 2.00000
14 -8.5914 2.00000
15 -8.4830 2.00000
16 -8.1882 2.00000
17 -7.8685 2.00000
18 -7.6100 2.00000
19 -7.1057 2.00000
20 -6.8878 2.00000
21 -6.7618 2.00000
22 -6.4766 2.00001
23 -6.3794 2.00012
24 -6.1340 2.02482
25 -5.9270 1.98993
26 0.0920 0.00000
27 0.2067 0.00000
28 0.5921 0.00000
29 0.6576 0.00000
30 0.8189 0.00000
31 0.9713 0.00000
32 1.2314 0.00000
33 1.3241 0.00000
34 1.4663 0.00000
35 1.6456 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0109 2.00000
3 -23.6578 2.00000
4 -23.3302 2.00000
5 -14.0687 2.00000
6 -13.4210 2.00000
7 -12.6070 2.00000
8 -11.5715 2.00000
9 -10.5166 2.00000
10 -9.8133 2.00000
11 -9.4373 2.00000
12 -9.3436 2.00000
13 -8.9618 2.00000
14 -8.5902 2.00000
15 -8.4856 2.00000
16 -8.1890 2.00000
17 -7.8698 2.00000
18 -7.6077 2.00000
19 -7.1043 2.00000
20 -6.8864 2.00000
21 -6.7577 2.00000
22 -6.4819 2.00000
23 -6.3769 2.00013
24 -6.1331 2.02515
25 -5.9203 1.97314
26 0.1091 0.00000
27 0.1811 0.00000
28 0.5719 0.00000
29 0.6324 0.00000
30 0.9279 0.00000
31 1.1145 0.00000
32 1.1658 0.00000
33 1.3198 0.00000
34 1.4769 0.00000
35 1.6166 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
13.674 -16.754 -0.045 -0.018 0.007 0.056 0.023 -0.008
-16.754 20.558 0.057 0.023 -0.009 -0.072 -0.030 0.011
-0.045 0.057 -10.245 0.016 -0.039 12.655 -0.021 0.053
-0.018 0.023 0.016 -10.248 0.063 -0.021 12.658 -0.085
0.007 -0.009 -0.039 0.063 -10.333 0.053 -0.085 12.772
0.056 -0.072 12.655 -0.021 0.053 -15.550 0.029 -0.071
0.023 -0.030 -0.021 12.658 -0.085 0.029 -15.554 0.114
-0.008 0.011 0.053 -0.085 12.772 -0.071 0.114 -15.708
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.156 0.063 -0.023 0.063 0.026 -0.009
0.574 0.140 0.145 0.059 -0.022 0.029 0.012 -0.004
0.156 0.145 2.277 -0.031 0.078 0.285 -0.022 0.054
0.063 0.059 -0.031 2.295 -0.127 -0.022 0.290 -0.087
-0.023 -0.022 0.078 -0.127 2.450 0.054 -0.087 0.405
0.063 0.029 0.285 -0.022 0.054 0.040 -0.006 0.015
0.026 0.012 -0.022 0.290 -0.087 -0.006 0.043 -0.024
-0.009 -0.004 0.054 -0.087 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.57472 1029.55121 -109.14759 -41.37076 -79.61825 -591.02304
Hartree 729.36547 1430.89503 701.74868 -55.03797 -50.26043 -433.22002
E(xc) -204.30618 -203.42349 -204.45533 0.13294 -0.04219 -0.26490
Local -1284.21422 -3007.12005 -1188.17452 106.92193 128.29926 1014.87063
n-local 16.97371 16.50043 15.79159 0.19964 -0.41359 -0.28162
augment 7.44630 6.12918 8.24284 -0.71026 0.10421 0.29247
Kinetic 752.93811 717.02140 765.51856 -9.90565 1.88582 9.34095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8384764 -2.9132241 -2.9427072 0.2298772 -0.0451734 -0.2855295
in kB -4.5477425 -4.6675017 -4.7147388 0.3683041 -0.0723757 -0.4574689
external PRESSURE = -4.6433277 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.403E+02 0.184E+03 0.567E+02 0.430E+02 -.202E+03 -.643E+02 -.274E+01 0.183E+02 0.752E+01 -.254E-04 -.322E-03 0.241E-03
-.381E+02 -.412E+02 0.132E+03 0.272E+02 0.367E+02 -.144E+03 0.110E+02 0.454E+01 0.115E+02 0.710E-03 0.422E-03 0.148E-03
0.183E+02 0.554E+02 -.145E+03 -.598E+01 -.577E+02 0.156E+03 -.123E+02 0.242E+01 -.109E+02 -.369E-03 -.270E-03 0.161E-03
0.105E+03 -.141E+03 0.452E+02 -.130E+03 0.134E+03 -.719E+02 0.253E+02 0.690E+01 0.267E+02 -.442E-03 0.482E-03 0.991E-04
0.110E+03 0.138E+03 -.503E+01 -.113E+03 -.140E+03 0.486E+01 0.269E+01 0.220E+01 0.185E+00 -.647E-03 -.649E-03 0.153E-03
-.164E+03 0.610E+02 0.282E+02 0.167E+03 -.617E+02 -.279E+02 -.360E+01 0.741E+00 -.341E+00 0.951E-03 -.694E-03 0.267E-03
0.840E+02 -.409E+02 -.146E+03 -.859E+02 0.425E+02 0.149E+03 0.183E+01 -.158E+01 -.282E+01 -.333E-03 0.781E-03 -.284E-04
-.349E+02 -.144E+03 0.474E+02 0.350E+02 0.148E+03 -.477E+02 -.176E-01 -.344E+01 0.282E+00 0.225E-04 0.125E-02 0.183E-04
0.939E+01 0.431E+02 -.259E+02 -.941E+01 -.458E+02 0.277E+02 0.375E-01 0.264E+01 -.178E+01 -.617E-04 -.701E-04 0.622E-05
0.446E+02 0.147E+02 0.273E+02 -.471E+02 -.146E+02 -.292E+02 0.249E+01 -.110E+00 0.195E+01 -.359E-04 -.661E-04 0.625E-04
-.322E+02 0.263E+02 0.351E+02 0.337E+02 -.278E+02 -.375E+02 -.143E+01 0.159E+01 0.238E+01 0.647E-04 -.744E-04 -.923E-05
-.435E+02 0.755E+00 -.296E+02 0.454E+02 -.224E+00 0.320E+02 -.192E+01 -.533E+00 -.243E+01 0.830E-04 -.322E-04 0.376E-04
0.487E+02 0.536E+00 -.198E+02 -.518E+02 -.969E+00 0.203E+02 0.315E+01 0.391E+00 -.439E+00 -.227E-04 0.217E-04 0.173E-04
-.111E+02 -.162E+02 -.464E+02 0.126E+02 0.171E+02 0.490E+02 -.150E+01 -.855E+00 -.263E+01 -.230E-04 0.502E-04 0.336E-04
0.268E+02 -.270E+02 0.230E+02 -.297E+02 0.280E+02 -.237E+02 0.292E+01 -.103E+01 0.603E+00 0.411E-04 0.759E-04 0.152E-04
-.266E+02 -.234E+02 0.302E+02 0.286E+02 0.245E+02 -.323E+02 -.196E+01 -.103E+01 0.218E+01 -.192E-04 0.690E-04 0.916E-05
-.237E+02 -.286E+02 -.245E+02 0.246E+02 0.296E+02 0.271E+02 -.936E+00 -.105E+01 -.266E+01 -.161E-04 0.707E-04 -.125E-04
-.503E+02 -.842E+02 -.117E+02 0.560E+02 0.905E+02 0.123E+02 -.555E+01 -.629E+01 -.561E+00 -.283E-03 -.201E-03 -.984E-05
-----------------------------------------------------------------------------------------------
-.174E+02 -.238E+02 -.288E+02 0.426E-13 0.000E+00 0.568E-13 0.174E+02 0.238E+02 0.288E+02 -.405E-03 0.841E-03 0.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67683 2.41177 4.81849 0.010968 -0.013521 -0.035951
5.37056 4.77981 3.73918 0.000045 -0.016966 -0.042530
3.27302 3.71369 6.71238 0.017002 0.051861 0.052263
2.74851 6.29420 6.00048 -0.108624 -0.055027 0.039848
3.29617 2.42066 5.70448 -0.035487 0.034435 0.013327
5.92750 3.34918 4.31262 -0.041618 0.009181 0.009593
2.61244 5.14413 7.18200 -0.020826 0.009733 -0.016700
5.36637 6.42526 3.73717 0.038748 0.041051 -0.008205
3.27973 1.18612 6.52973 0.016127 -0.043589 0.013662
2.12241 2.47355 4.78983 0.000456 -0.003365 -0.033436
6.59646 2.61366 3.20868 0.012171 0.012191 0.015676
6.83934 3.60612 5.46377 0.027393 -0.003800 -0.013498
1.15618 4.95204 7.38848 -0.045039 -0.042424 0.031886
3.32583 5.56142 8.42213 -0.012472 0.022053 -0.022553
3.99260 6.92476 3.44747 0.035427 -0.031490 -0.019512
6.30870 6.91847 2.69079 0.010156 0.008020 0.016803
5.80949 6.94583 5.07368 -0.033508 -0.012389 -0.038029
3.39873 7.00449 6.08921 0.129081 0.034044 0.037356
-----------------------------------------------------------------------------------
total drift: 0.030788 0.022163 -0.005836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3959438771 eV
energy without entropy= -90.4139957697 energy(sigma->0) = -90.40196117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.216
2 1.232 2.979 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.244 2.950 0.010 4.204
5 0.671 0.959 0.309 1.940
6 0.671 0.957 0.308 1.937
7 0.673 0.961 0.300 1.935
8 0.686 0.977 0.205 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.082
User time (sec): 159.154
System time (sec): 0.928
Elapsed time (sec): 160.270
Maximum memory used (kb): 892592.
Average memory used (kb): N/A
Minor page faults: 171367
Major page faults: 0
Voluntary context switches: 3608