./iterations/neb0_image02_iter130_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 02:32:40
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 0.242 0.483- 5 1.64 6 1.64
2 0.536 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.371 0.673- 5 1.64 7 1.64
4 0.274 0.629 0.600- 18 0.97 7 1.65
5 0.329 0.242 0.571- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.592 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.719- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.643 0.373- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.118 0.653- 5 1.48
10 0.212 0.247 0.480- 5 1.49
11 0.659 0.262 0.321- 6 1.49
12 0.684 0.362 0.546- 6 1.49
13 0.115 0.495 0.739- 7 1.49
14 0.332 0.556 0.843- 7 1.49
15 0.401 0.694 0.343- 8 1.49
16 0.633 0.691 0.269- 8 1.49
17 0.582 0.695 0.507- 8 1.50
18 0.340 0.699 0.608- 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)
0.467593510 0.241769560 0.482502090
0.536223050 0.478442090 0.373803120
0.326762010 0.370820210 0.672585880
0.274266900 0.628533680 0.600101470
0.329491530 0.241796900 0.571188120
0.592230790 0.335498530 0.431076050
0.260512800 0.513967170 0.718564890
0.537699870 0.643050740 0.373019410
0.328596050 0.118156460 0.653342450
0.212054090 0.247020290 0.479937600
0.658950480 0.261680840 0.320527930
0.683915060 0.361700350 0.545799260
0.114672110 0.494937370 0.739185510
0.331706620 0.556138760 0.842625680
0.400791170 0.693505520 0.343223670
0.632971580 0.691039740 0.268715690
0.581584170 0.695270220 0.506676310
0.340064330 0.699189550 0.608182910
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)
0.46759351 0.24176956 0.48250209
0.53622305 0.47844209 0.37380312
0.32676201 0.37082021 0.67258588
0.27426690 0.62853368 0.60010147
0.32949153 0.24179690 0.57118812
0.59223079 0.33549853 0.43107605
0.26051280 0.51396717 0.71856489
0.53769987 0.64305074 0.37301941
0.32859605 0.11815646 0.65334245
0.21205409 0.24702029 0.47993760
0.65895048 0.26168084 0.32052793
0.68391506 0.36170035 0.54579926
0.11467211 0.49493737 0.73918551
0.33170662 0.55613876 0.84262568
0.40079117 0.69350552 0.34322367
0.63297158 0.69103974 0.26871569
0.58158417 0.69527022 0.50667631
0.34006433 0.69918955 0.60818291
position of ions in cartesian coordinates (Angst):
4.67593510 2.41769560 4.82502090
5.36223050 4.78442090 3.73803120
3.26762010 3.70820210 6.72585880
2.74266900 6.28533680 6.00101470
3.29491530 2.41796900 5.71188120
5.92230790 3.35498530 4.31076050
2.60512800 5.13967170 7.18564890
5.37699870 6.43050740 3.73019410
3.28596050 1.18156460 6.53342450
2.12054090 2.47020290 4.79937600
6.58950480 2.61680840 3.20527930
6.83915060 3.61700350 5.45799260
1.14672110 4.94937370 7.39185510
3.31706620 5.56138760 8.42625680
4.00791170 6.93505520 3.43223670
6.32971580 6.91039740 2.68715690
5.81584170 6.95270220 5.06676310
3.40064330 6.99189550 6.08182910
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4063 (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) : 0.3645543E+03 (-0.1432898E+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 = 889.37544640
-Hartree energ DENC = -2683.66562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87865294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00050821
eigenvalues EBANDS = -273.75947170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.55433189 eV
energy without entropy = 364.55382368 energy(sigma->0) = 364.55416249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3606651E+03 (-0.3462528E+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 = 889.37544640
-Hartree energ DENC = -2683.66562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87865294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00288199
eigenvalues EBANDS = -634.42694600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88923138 eV
energy without entropy = 3.88634939 energy(sigma->0) = 3.88827072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9948707E+02 (-0.9915439E+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 = 889.37544640
-Hartree energ DENC = -2683.66562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87865294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01980796
eigenvalues EBANDS = -733.93094230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59783895 eV
energy without entropy = -95.61764691 energy(sigma->0) = -95.60444160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4613995E+01 (-0.4602613E+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 = 889.37544640
-Hartree energ DENC = -2683.66562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87865294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661968
eigenvalues EBANDS = -738.55174926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21183419 eV
energy without entropy = -100.23845387 energy(sigma->0) = -100.22070741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8859900E-01 (-0.8855864E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6736624 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2683.66562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87865294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02617142
eigenvalues EBANDS = -738.63990000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30043319 eV
energy without entropy = -100.32660461 energy(sigma->0) = -100.30915700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8625300E+01 (-0.3094613E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1121710 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2786.78755896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63416924
PAW double counting = 3106.55354594 -3044.97003802
entropy T*S EENTRO = 0.02197327
eigenvalues EBANDS = -632.13782271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67513365 eV
energy without entropy = -91.69710692 energy(sigma->0) = -91.68245808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8166921E+00 (-0.1847912E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0238314 magnetization
Broyden mixing:
rms(total) = 0.48340E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.59037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1439 1.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2813.15198296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72743839
PAW double counting = 4737.94763974 -4676.47940615
entropy T*S EENTRO = 0.02062949
eigenvalues EBANDS = -606.93335760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85844151 eV
energy without entropy = -90.87907100 energy(sigma->0) = -90.86531801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3831479E+00 (-0.5554562E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0472365 magnetization
Broyden mixing:
rms(total) = 0.16937E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2065 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2828.09455691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95432661
PAW double counting = 5443.55435518 -5382.08780763
entropy T*S EENTRO = 0.01969441
eigenvalues EBANDS = -592.83190285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47529360 eV
energy without entropy = -90.49498800 energy(sigma->0) = -90.48185840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8881877E-01 (-0.1399843E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0506783 magnetization
Broyden mixing:
rms(total) = 0.43343E-01 rms(broyden)= 0.43320E-01
rms(prec ) = 0.86654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.3659 1.1082 1.1082 1.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2844.34426534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99616748
PAW double counting = 5757.05178477 -5695.64195357
entropy T*S EENTRO = 0.01945341
eigenvalues EBANDS = -577.47825917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38647483 eV
energy without entropy = -90.40592824 energy(sigma->0) = -90.39295930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5941106E-02 (-0.4819129E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0396579 magnetization
Broyden mixing:
rms(total) = 0.32502E-01 rms(broyden)= 0.32488E-01
rms(prec ) = 0.55110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.2513 2.2513 0.8993 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2853.22016282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36522387
PAW double counting = 5791.06960346 -5729.67391272
entropy T*S EENTRO = 0.01908240
eigenvalues EBANDS = -568.95096550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38053372 eV
energy without entropy = -90.39961612 energy(sigma->0) = -90.38689452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3434779E-02 (-0.6955521E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0413043 magnetization
Broyden mixing:
rms(total) = 0.15645E-01 rms(broyden)= 0.15643E-01
rms(prec ) = 0.34494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.6834 1.9556 1.0800 1.0800 1.2235 1.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2854.25491927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32215988
PAW double counting = 5742.06471305 -5680.63806871
entropy T*S EENTRO = 0.01906215
eigenvalues EBANDS = -567.90751319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38396850 eV
energy without entropy = -90.40303066 energy(sigma->0) = -90.39032255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3408555E-02 (-0.8162577E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0463750 magnetization
Broyden mixing:
rms(total) = 0.13615E-01 rms(broyden)= 0.13603E-01
rms(prec ) = 0.24235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
2.6427 2.6427 0.9634 1.1376 1.1376 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2856.65351655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38682550
PAW double counting = 5737.02139848 -5675.57923543
entropy T*S EENTRO = 0.01902970
eigenvalues EBANDS = -565.59247635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38737706 eV
energy without entropy = -90.40640676 energy(sigma->0) = -90.39372029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2845318E-02 (-0.1797480E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0450870 magnetization
Broyden mixing:
rms(total) = 0.82101E-02 rms(broyden)= 0.82087E-02
rms(prec ) = 0.15349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
3.3491 2.5738 2.0657 0.9300 1.0850 1.0850 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2857.58486335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37077901
PAW double counting = 5715.63192668 -5654.18657186
entropy T*S EENTRO = 0.01894881
eigenvalues EBANDS = -564.65103925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39022238 eV
energy without entropy = -90.40917119 energy(sigma->0) = -90.39653865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2964563E-02 (-0.1301420E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0437509 magnetization
Broyden mixing:
rms(total) = 0.59770E-02 rms(broyden)= 0.59743E-02
rms(prec ) = 0.95329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
4.3698 2.4156 2.4156 1.1360 1.1360 1.0458 0.8947 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.06635564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40933484
PAW double counting = 5727.65629828 -5666.21168541
entropy T*S EENTRO = 0.01886625
eigenvalues EBANDS = -563.21024285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39318694 eV
energy without entropy = -90.41205319 energy(sigma->0) = -90.39947569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2287477E-02 (-0.4192256E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0426986 magnetization
Broyden mixing:
rms(total) = 0.44462E-02 rms(broyden)= 0.44448E-02
rms(prec ) = 0.66423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
5.1818 2.6666 2.3074 1.4925 1.0464 1.0464 1.0772 1.0772 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.64123440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42512226
PAW double counting = 5733.30829935 -5671.86695297
entropy T*S EENTRO = 0.01887024
eigenvalues EBANDS = -562.65017649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39547442 eV
energy without entropy = -90.41434465 energy(sigma->0) = -90.40176449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1442359E-02 (-0.6430623E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0445466 magnetization
Broyden mixing:
rms(total) = 0.30835E-02 rms(broyden)= 0.30797E-02
rms(prec ) = 0.44195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
5.8957 2.9754 2.6535 1.8049 1.0154 1.0154 1.1458 1.1458 1.1737 0.9338
0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.54658481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40837775
PAW double counting = 5727.22760095 -5665.78170087
entropy T*S EENTRO = 0.01886819
eigenvalues EBANDS = -562.73407557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39691678 eV
energy without entropy = -90.41578496 energy(sigma->0) = -90.40320617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8588332E-03 (-0.1335317E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0446693 magnetization
Broyden mixing:
rms(total) = 0.23050E-02 rms(broyden)= 0.23047E-02
rms(prec ) = 0.29336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
6.5409 3.1212 2.4681 2.1884 1.0236 1.0236 1.1234 1.1234 0.9920 0.9920
0.9027 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.62047609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40845280
PAW double counting = 5729.48626516 -5668.04044462
entropy T*S EENTRO = 0.01885130
eigenvalues EBANDS = -562.66102175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39777561 eV
energy without entropy = -90.41662691 energy(sigma->0) = -90.40405938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2056839E-03 (-0.6240966E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0443822 magnetization
Broyden mixing:
rms(total) = 0.97500E-03 rms(broyden)= 0.97403E-03
rms(prec ) = 0.13217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8953
6.7280 3.3174 2.3810 2.3810 1.4886 1.0402 1.0402 1.1672 1.1672 1.0700
1.0700 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.58582346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40616125
PAW double counting = 5729.59269925 -5668.14690843
entropy T*S EENTRO = 0.01884692
eigenvalues EBANDS = -562.69355440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39798129 eV
energy without entropy = -90.41682822 energy(sigma->0) = -90.40426360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1669441E-03 (-0.2866619E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0440439 magnetization
Broyden mixing:
rms(total) = 0.37910E-03 rms(broyden)= 0.37813E-03
rms(prec ) = 0.57651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.3175 4.0214 2.6154 2.3541 1.7371 1.0237 1.0237 1.1083 1.1083 1.0526
1.0526 0.9576 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.60149536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40761546
PAW double counting = 5731.09490632 -5669.64960028
entropy T*S EENTRO = 0.01883231
eigenvalues EBANDS = -562.67900429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39814824 eV
energy without entropy = -90.41698054 energy(sigma->0) = -90.40442567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4892590E-04 (-0.4384412E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0439975 magnetization
Broyden mixing:
rms(total) = 0.50088E-03 rms(broyden)= 0.50081E-03
rms(prec ) = 0.62823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
7.5043 4.1536 2.6266 2.1058 2.1058 1.0937 1.0937 1.1126 1.1126 1.1704
1.1704 0.9765 0.9303 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.59735226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40748810
PAW double counting = 5731.25744390 -5669.81217062
entropy T*S EENTRO = 0.01883466
eigenvalues EBANDS = -562.68303853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39819716 eV
energy without entropy = -90.41703182 energy(sigma->0) = -90.40447538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3307610E-04 (-0.5327404E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0439649 magnetization
Broyden mixing:
rms(total) = 0.51809E-03 rms(broyden)= 0.51799E-03
rms(prec ) = 0.65304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.7069 4.3653 2.6680 2.3430 2.3430 1.7184 1.0301 1.0301 1.1072 1.1072
1.0359 1.0359 1.0258 1.0258 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.59872183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40783571
PAW double counting = 5730.74967114 -5669.30461001
entropy T*S EENTRO = 0.01884336
eigenvalues EBANDS = -562.68184620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39823024 eV
energy without entropy = -90.41707359 energy(sigma->0) = -90.40451136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1807241E-04 (-0.4294483E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0440426 magnetization
Broyden mixing:
rms(total) = 0.31162E-03 rms(broyden)= 0.31152E-03
rms(prec ) = 0.39229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9487
7.7518 4.6497 2.8239 2.8239 2.2068 1.7817 1.0565 1.0565 1.0516 1.0516
1.1067 1.1067 1.0174 1.0174 0.9029 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.58104924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40689190
PAW double counting = 5729.93486027 -5668.48961216
entropy T*S EENTRO = 0.01884270
eigenvalues EBANDS = -562.69877937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39824831 eV
energy without entropy = -90.41709101 energy(sigma->0) = -90.40452921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3025772E-05 (-0.3837805E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0440426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.37544640
-Hartree energ DENC = -2859.57441197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40650177
PAW double counting = 5729.77331610 -5668.32795088
entropy T*S EENTRO = 0.01883885
eigenvalues EBANDS = -562.70514280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39825134 eV
energy without entropy = -90.41709018 energy(sigma->0) = -90.40453095
--------------------------------------------------------------------------------------------------------
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 -79.6620 2 -79.6651 3 -79.6487 4 -79.6515 5 -93.1043
6 -93.0912 7 -92.9872 8 -92.7755 9 -39.6798 10 -39.6529
11 -39.6354 12 -39.6113 13 -39.5522 14 -39.6429 15 -39.6934
16 -39.6849 17 -39.7771 18 -44.0129
E-fermi : -5.7684 XC(G=0): -2.6553 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2164 2.00000
2 -24.0066 2.00000
3 -23.6544 2.00000
4 -23.3301 2.00000
5 -14.0691 2.00000
6 -13.4131 2.00000
7 -12.6076 2.00000
8 -11.5710 2.00000
9 -10.5244 2.00000
10 -9.8055 2.00000
11 -9.4358 2.00000
12 -9.3323 2.00000
13 -8.9673 2.00000
14 -8.5897 2.00000
15 -8.4813 2.00000
16 -8.1870 2.00000
17 -7.8740 2.00000
18 -7.6128 2.00000
19 -7.0970 2.00000
20 -6.8854 2.00000
21 -6.7503 2.00000
22 -6.4836 2.00001
23 -6.3858 2.00011
24 -6.1346 2.02655
25 -5.9254 1.97218
26 -0.0087 0.00000
27 0.0701 0.00000
28 0.5676 0.00000
29 0.6275 0.00000
30 0.7140 0.00000
31 1.1608 0.00000
32 1.3810 0.00000
33 1.5218 0.00000
34 1.5835 0.00000
35 1.7573 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -24.0071 2.00000
3 -23.6548 2.00000
4 -23.3306 2.00000
5 -14.0693 2.00000
6 -13.4134 2.00000
7 -12.6080 2.00000
8 -11.5714 2.00000
9 -10.5238 2.00000
10 -9.8057 2.00000
11 -9.4380 2.00000
12 -9.3329 2.00000
13 -8.9671 2.00000
14 -8.5903 2.00000
15 -8.4809 2.00000
16 -8.1869 2.00000
17 -7.8749 2.00000
18 -7.6133 2.00000
19 -7.0998 2.00000
20 -6.8866 2.00000
21 -6.7514 2.00000
22 -6.4846 2.00001
23 -6.3878 2.00011
24 -6.1290 2.02863
25 -5.9308 1.98618
26 0.0783 0.00000
27 0.1177 0.00000
28 0.5378 0.00000
29 0.6748 0.00000
30 0.7595 0.00000
31 0.9225 0.00000
32 1.3014 0.00000
33 1.4371 0.00000
34 1.6552 0.00000
35 1.7384 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -24.0071 2.00000
3 -23.6548 2.00000
4 -23.3306 2.00000
5 -14.0688 2.00000
6 -13.4131 2.00000
7 -12.6097 2.00000
8 -11.5718 2.00000
9 -10.5212 2.00000
10 -9.8054 2.00000
11 -9.4358 2.00000
12 -9.3365 2.00000
13 -8.9670 2.00000
14 -8.5895 2.00000
15 -8.4845 2.00000
16 -8.1889 2.00000
17 -7.8763 2.00000
18 -7.6121 2.00000
19 -7.0972 2.00000
20 -6.8851 2.00000
21 -6.7481 2.00000
22 -6.4896 2.00000
23 -6.3842 2.00012
24 -6.1350 2.02640
25 -5.9204 1.95804
26 -0.0004 0.00000
27 0.0999 0.00000
28 0.5098 0.00000
29 0.6410 0.00000
30 0.9496 0.00000
31 1.0075 0.00000
32 1.0908 0.00000
33 1.5206 0.00000
34 1.5866 0.00000
35 1.6824 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2170 2.00000
2 -24.0071 2.00000
3 -23.6547 2.00000
4 -23.3306 2.00000
5 -14.0694 2.00000
6 -13.4132 2.00000
7 -12.6081 2.00000
8 -11.5717 2.00000
9 -10.5242 2.00000
10 -9.8062 2.00000
11 -9.4372 2.00000
12 -9.3326 2.00000
13 -8.9672 2.00000
14 -8.5896 2.00000
15 -8.4816 2.00000
16 -8.1876 2.00000
17 -7.8749 2.00000
18 -7.6138 2.00000
19 -7.0994 2.00000
20 -6.8834 2.00000
21 -6.7511 2.00000
22 -6.4847 2.00001
23 -6.3872 2.00011
24 -6.1352 2.02632
25 -5.9267 1.97566
26 0.0788 0.00000
27 0.1158 0.00000
28 0.5048 0.00000
29 0.6681 0.00000
30 0.7259 0.00000
31 1.0471 0.00000
32 1.2243 0.00000
33 1.4795 0.00000
34 1.6278 0.00000
35 1.6617 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0072 2.00000
3 -23.6549 2.00000
4 -23.3305 2.00000
5 -14.0688 2.00000
6 -13.4131 2.00000
7 -12.6098 2.00000
8 -11.5716 2.00000
9 -10.5204 2.00000
10 -9.8052 2.00000
11 -9.4376 2.00000
12 -9.3365 2.00000
13 -8.9664 2.00000
14 -8.5895 2.00000
15 -8.4839 2.00000
16 -8.1882 2.00000
17 -7.8766 2.00000
18 -7.6117 2.00000
19 -7.0989 2.00000
20 -6.8858 2.00000
21 -6.7482 2.00000
22 -6.4900 2.00000
23 -6.3856 2.00011
24 -6.1285 2.02882
25 -5.9251 1.97131
26 0.0553 0.00000
27 0.1415 0.00000
28 0.5735 0.00000
29 0.6814 0.00000
30 0.8263 0.00000
31 1.0357 0.00000
32 1.1754 0.00000
33 1.3196 0.00000
34 1.5223 0.00000
35 1.6124 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0071 2.00000
3 -23.6547 2.00000
4 -23.3307 2.00000
5 -14.0689 2.00000
6 -13.4129 2.00000
7 -12.6099 2.00000
8 -11.5719 2.00000
9 -10.5207 2.00000
10 -9.8059 2.00000
11 -9.4366 2.00000
12 -9.3363 2.00000
13 -8.9663 2.00000
14 -8.5889 2.00000
15 -8.4845 2.00000
16 -8.1888 2.00000
17 -7.8766 2.00000
18 -7.6121 2.00000
19 -7.0986 2.00000
20 -6.8826 2.00000
21 -6.7478 2.00000
22 -6.4904 2.00000
23 -6.3852 2.00012
24 -6.1350 2.02641
25 -5.9205 1.95856
26 0.0629 0.00000
27 0.1371 0.00000
28 0.5103 0.00000
29 0.6880 0.00000
30 0.8194 0.00000
31 1.0392 0.00000
32 1.1749 0.00000
33 1.3511 0.00000
34 1.5230 0.00000
35 1.6814 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2169 2.00000
2 -24.0071 2.00000
3 -23.6546 2.00000
4 -23.3307 2.00000
5 -14.0694 2.00000
6 -13.4133 2.00000
7 -12.6082 2.00000
8 -11.5716 2.00000
9 -10.5233 2.00000
10 -9.8059 2.00000
11 -9.4387 2.00000
12 -9.3326 2.00000
13 -8.9666 2.00000
14 -8.5895 2.00000
15 -8.4808 2.00000
16 -8.1870 2.00000
17 -7.8754 2.00000
18 -7.6136 2.00000
19 -7.1015 2.00000
20 -6.8841 2.00000
21 -6.7512 2.00000
22 -6.4853 2.00000
23 -6.3884 2.00011
24 -6.1288 2.02870
25 -5.9310 1.98648
26 0.0905 0.00000
27 0.1993 0.00000
28 0.5921 0.00000
29 0.6559 0.00000
30 0.8148 0.00000
31 0.9705 0.00000
32 1.2349 0.00000
33 1.3219 0.00000
34 1.4623 0.00000
35 1.6448 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2166 2.00000
2 -24.0067 2.00000
3 -23.6543 2.00000
4 -23.3302 2.00000
5 -14.0687 2.00000
6 -13.4128 2.00000
7 -12.6097 2.00000
8 -11.5714 2.00000
9 -10.5196 2.00000
10 -9.8053 2.00000
11 -9.4380 2.00000
12 -9.3361 2.00000
13 -8.9654 2.00000
14 -8.5883 2.00000
15 -8.4833 2.00000
16 -8.1879 2.00000
17 -7.8767 2.00000
18 -7.6113 2.00000
19 -7.1001 2.00000
20 -6.8828 2.00000
21 -6.7473 2.00000
22 -6.4905 2.00000
23 -6.3857 2.00011
24 -6.1279 2.02905
25 -5.9245 1.96978
26 0.1097 0.00000
27 0.1726 0.00000
28 0.5680 0.00000
29 0.6372 0.00000
30 0.9258 0.00000
31 1.1122 0.00000
32 1.1643 0.00000
33 1.3159 0.00000
34 1.4739 0.00000
35 1.6115 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
13.675 -16.755 -0.044 -0.018 0.007 0.056 0.023 -0.009
-16.755 20.560 0.057 0.023 -0.009 -0.071 -0.029 0.011
-0.044 0.057 -10.246 0.017 -0.040 12.656 -0.022 0.053
-0.018 0.023 0.017 -10.249 0.064 -0.022 12.660 -0.085
0.007 -0.009 -0.040 0.064 -10.334 0.053 -0.085 12.773
0.056 -0.071 12.656 -0.022 0.053 -15.552 0.030 -0.071
0.023 -0.029 -0.022 12.660 -0.085 0.030 -15.557 0.114
-0.009 0.011 0.053 -0.085 12.773 -0.071 0.114 -15.710
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.155 0.061 -0.023 0.063 0.025 -0.009
0.574 0.140 0.144 0.058 -0.022 0.028 0.011 -0.004
0.155 0.144 2.278 -0.032 0.079 0.285 -0.022 0.054
0.061 0.058 -0.032 2.295 -0.128 -0.022 0.291 -0.088
-0.023 -0.022 0.079 -0.128 2.449 0.054 -0.088 0.404
0.063 0.028 0.285 -0.022 0.054 0.040 -0.007 0.015
0.025 0.011 -0.022 0.291 -0.088 -0.007 0.043 -0.025
-0.009 -0.004 0.054 -0.088 0.404 0.015 -0.025 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 -28.66201 1023.74038 -105.70501 -39.35058 -84.39491 -591.30787
Hartree 728.87568 1426.27643 704.44571 -54.28603 -52.70341 -432.98161
E(xc) -204.28653 -203.41370 -204.43845 0.13739 -0.04697 -0.26681
Local -1283.44070 -2997.01438 -1194.22871 104.27674 135.11693 1014.74208
n-local 16.97802 16.53189 15.78631 0.21476 -0.43566 -0.28760
augment 7.43318 6.14165 8.23980 -0.71897 0.12272 0.30191
Kinetic 752.62089 717.25291 765.37498 -10.14766 2.22978 9.56015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9484121 -2.9517624 -2.9923020 0.1256513 -0.1115162 -0.2397544
in kB -4.7238790 -4.7292468 -4.7941984 0.2013157 -0.1786687 -0.3841290
external PRESSURE = -4.7491081 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.183E+03 0.560E+02 0.434E+02 -.201E+03 -.633E+02 -.279E+01 0.181E+02 0.732E+01 -.838E-04 -.161E-03 0.336E-03
-.362E+02 -.411E+02 0.132E+03 0.248E+02 0.366E+02 -.143E+03 0.114E+02 0.451E+01 0.114E+02 0.713E-03 0.374E-03 0.148E-03
0.180E+02 0.562E+02 -.146E+03 -.566E+01 -.588E+02 0.157E+03 -.123E+02 0.257E+01 -.112E+02 -.417E-03 -.293E-03 0.832E-04
0.105E+03 -.141E+03 0.457E+02 -.130E+03 0.135E+03 -.721E+02 0.255E+02 0.671E+01 0.265E+02 -.471E-03 0.449E-03 0.131E-03
0.110E+03 0.138E+03 -.486E+01 -.113E+03 -.140E+03 0.470E+01 0.273E+01 0.226E+01 0.206E+00 -.759E-03 -.653E-03 0.207E-03
-.164E+03 0.609E+02 0.289E+02 0.167E+03 -.616E+02 -.285E+02 -.357E+01 0.684E+00 -.351E+00 0.106E-02 -.648E-03 0.248E-03
0.845E+02 -.414E+02 -.146E+03 -.863E+02 0.430E+02 0.148E+03 0.174E+01 -.155E+01 -.276E+01 -.357E-03 0.825E-03 -.511E-04
-.360E+02 -.144E+03 0.474E+02 0.360E+02 0.148E+03 -.477E+02 -.369E-02 -.344E+01 0.281E+00 0.293E-04 0.129E-02 0.166E-04
0.914E+01 0.432E+02 -.258E+02 -.915E+01 -.459E+02 0.276E+02 0.204E-01 0.265E+01 -.178E+01 -.704E-04 -.652E-04 0.798E-05
0.446E+02 0.148E+02 0.272E+02 -.471E+02 -.147E+02 -.292E+02 0.250E+01 -.109E+00 0.195E+01 -.358E-04 -.624E-04 0.730E-04
-.321E+02 0.263E+02 0.351E+02 0.335E+02 -.278E+02 -.375E+02 -.142E+01 0.159E+01 0.238E+01 0.710E-04 -.666E-04 -.878E-05
-.436E+02 0.617E+00 -.294E+02 0.455E+02 -.837E-01 0.318E+02 -.192E+01 -.544E+00 -.242E+01 0.818E-04 -.280E-04 0.307E-04
0.486E+02 0.475E+00 -.198E+02 -.518E+02 -.898E+00 0.202E+02 0.314E+01 0.385E+00 -.438E+00 -.138E-04 0.240E-04 0.140E-04
-.110E+02 -.164E+02 -.463E+02 0.125E+02 0.173E+02 0.489E+02 -.149E+01 -.862E+00 -.263E+01 -.289E-04 0.520E-04 0.288E-04
0.267E+02 -.271E+02 0.230E+02 -.296E+02 0.282E+02 -.236E+02 0.291E+01 -.104E+01 0.623E+00 0.455E-04 0.748E-04 0.180E-04
-.269E+02 -.231E+02 0.301E+02 0.289E+02 0.242E+02 -.322E+02 -.198E+01 -.999E+00 0.218E+01 -.229E-04 0.681E-04 0.124E-04
-.235E+02 -.286E+02 -.245E+02 0.244E+02 0.296E+02 0.271E+02 -.929E+00 -.105E+01 -.267E+01 -.190E-04 0.706E-04 -.169E-04
-.507E+02 -.836E+02 -.109E+02 0.563E+02 0.898E+02 0.114E+02 -.557E+01 -.620E+01 -.487E+00 -.307E-03 -.220E-03 -.678E-05
-----------------------------------------------------------------------------------------------
-.180E+02 -.237E+02 -.280E+02 -.213E-13 -.114E-12 -.124E-13 0.180E+02 0.237E+02 0.280E+02 -.583E-03 0.103E-02 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67594 2.41770 4.82502 -0.024186 -0.022380 -0.026862
5.36223 4.78442 3.73803 0.007863 -0.000941 -0.045821
3.26762 3.70820 6.72586 0.028256 -0.018287 0.004647
2.74267 6.28534 6.00101 -0.049589 0.030348 0.023609
3.29492 2.41797 5.71188 0.000950 0.077797 0.047316
5.92231 3.35499 4.31076 -0.004708 0.003431 0.012877
2.60513 5.13967 7.18565 -0.047787 0.035623 0.034105
5.37700 6.43051 3.73019 0.025427 0.001414 -0.015966
3.28596 1.18156 6.53342 0.013846 -0.051180 0.015791
2.12054 2.47020 4.79938 -0.007969 -0.005078 -0.043886
6.58950 2.61681 3.20528 -0.002535 0.025642 0.034403
6.83915 3.61700 5.45799 0.021208 -0.011718 -0.024096
1.14672 4.94937 7.39186 -0.012509 -0.038525 0.020973
3.31707 5.56139 8.42626 -0.020723 0.020542 -0.034968
4.00791 6.93506 3.43224 0.023417 -0.011001 -0.023238
6.32972 6.91040 2.68716 0.008211 0.012209 0.016798
5.81584 6.95270 5.06676 -0.027195 -0.011322 -0.029094
3.40064 6.99190 6.08183 0.068023 -0.036573 0.033412
-----------------------------------------------------------------------------------
total drift: 0.011731 0.022171 -0.001188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3982513365 eV
energy without entropy= -90.4170901832 energy(sigma->0) = -90.40453095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.949 0.010 4.203
5 0.671 0.959 0.308 1.938
6 0.671 0.957 0.309 1.936
7 0.673 0.961 0.301 1.936
8 0.686 0.977 0.204 1.868
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 0.151 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 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.405
User time (sec): 160.465
System time (sec): 0.940
Elapsed time (sec): 161.542
Maximum memory used (kb): 892148.
Average memory used (kb): N/A
Minor page faults: 178868
Major page faults: 0
Voluntary context switches: 4442