iterations/neb0_image01_iter115_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 01:50:37
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 0.467 0.244 0.474- 6 1.64 5 1.64
2 0.553 0.476 0.364- 6 1.64 8 1.65
3 0.331 0.380 0.661- 5 1.64 7 1.65
4 0.268 0.644 0.622- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.259 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.684 0.358 0.550- 6 1.49
13 0.118 0.491 0.748- 7 1.48
14 0.337 0.544 0.851- 7 1.49
15 0.391 0.673 0.340- 8 1.49
16 0.623 0.705 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.694 0.616- 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)
0.467239450 0.243959050 0.473603600
0.553147420 0.475759940 0.364168510
0.330646680 0.379669620 0.661160560
0.267644590 0.643957020 0.622289410
0.328096820 0.249838840 0.560898980
0.598550710 0.332619030 0.429936310
0.262303890 0.514988250 0.725385290
0.532162360 0.638804330 0.371157080
0.320587930 0.125962740 0.642971490
0.213221750 0.259339070 0.466514110
0.670355130 0.254444810 0.326276200
0.683679420 0.357594420 0.549860700
0.117783360 0.491057380 0.747967930
0.336905140 0.543882050 0.851048990
0.390504110 0.672989700 0.339515470
0.622901750 0.704688020 0.273129410
0.563620860 0.688845950 0.509089610
0.350734710 0.694117750 0.616084360
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)
0.46723945 0.24395905 0.47360360
0.55314742 0.47575994 0.36416851
0.33064668 0.37966962 0.66116056
0.26764459 0.64395702 0.62228941
0.32809682 0.24983884 0.56089898
0.59855071 0.33261903 0.42993631
0.26230389 0.51498825 0.72538529
0.53216236 0.63880433 0.37115708
0.32058793 0.12596274 0.64297149
0.21322175 0.25933907 0.46651411
0.67035513 0.25444481 0.32627620
0.68367942 0.35759442 0.54986070
0.11778336 0.49105738 0.74796793
0.33690514 0.54388205 0.85104899
0.39050411 0.67298970 0.33951547
0.62290175 0.70468802 0.27312941
0.56362086 0.68884595 0.50908961
0.35073471 0.69411775 0.61608436
position of ions in cartesian coordinates (Angst):
4.67239450 2.43959050 4.73603600
5.53147420 4.75759940 3.64168510
3.30646680 3.79669620 6.61160560
2.67644590 6.43957020 6.22289410
3.28096820 2.49838840 5.60898980
5.98550710 3.32619030 4.29936310
2.62303890 5.14988250 7.25385290
5.32162360 6.38804330 3.71157080
3.20587930 1.25962740 6.42971490
2.13221750 2.59339070 4.66514110
6.70355130 2.54444810 3.26276200
6.83679420 3.57594420 5.49860700
1.17783360 4.91057380 7.47967930
3.36905140 5.43882050 8.51048990
3.90504110 6.72989700 3.39515470
6.22901750 7.04688020 2.73129410
5.63620860 6.88845950 5.09089610
3.50734710 6.94117750 6.16084360
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4066 (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 : 624
total energy-change (2. order) : 0.3662601E+03 (-0.1429722E+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 = 864.69141315
-Hartree energ DENC = -2659.35851365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86254436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00497400
eigenvalues EBANDS = -271.65515074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.26013711 eV
energy without entropy = 366.26511110 energy(sigma->0) = 366.26179510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628990E+03 (-0.3496204E+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 = 864.69141315
-Hartree energ DENC = -2659.35851365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86254436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00292549
eigenvalues EBANDS = -634.56202627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36116107 eV
energy without entropy = 3.35823558 energy(sigma->0) = 3.36018591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9904188E+02 (-0.9869638E+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 = 864.69141315
-Hartree energ DENC = -2659.35851365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86254436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042619
eigenvalues EBANDS = -733.62140239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68071435 eV
energy without entropy = -95.70114054 energy(sigma->0) = -95.68752308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4512766E+01 (-0.4503080E+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 = 864.69141315
-Hartree energ DENC = -2659.35851365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86254436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02685736
eigenvalues EBANDS = -738.14059986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19348066 eV
energy without entropy = -100.22033801 energy(sigma->0) = -100.20243311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9030189E-01 (-0.9024934E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6705184 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2659.35851365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86254436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639530
eigenvalues EBANDS = -738.23043970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28378255 eV
energy without entropy = -100.31017785 energy(sigma->0) = -100.29258098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8602516E+01 (-0.3106860E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1066539 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2762.15814585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62059012
PAW double counting = 3103.75150872 -3042.16183622
entropy T*S EENTRO = 0.01814751
eigenvalues EBANDS = -632.07809501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68126640 eV
energy without entropy = -91.69941391 energy(sigma->0) = -91.68731557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8087480E+00 (-0.1818215E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0209126 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1374 1.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2788.11242910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69812167
PAW double counting = 4722.20958463 -4660.72705173
entropy T*S EENTRO = 0.01672689
eigenvalues EBANDS = -607.28403514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87251844 eV
energy without entropy = -90.88924533 energy(sigma->0) = -90.87809407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790074E+00 (-0.5586758E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0439811 magnetization
Broyden mixing:
rms(total) = 0.16716E+00 rms(broyden)= 0.16715E+00
rms(prec ) = 0.22711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2067 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2803.11119783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94173951
PAW double counting = 5439.89014722 -5378.40988389
entropy T*S EENTRO = 0.01615068
eigenvalues EBANDS = -593.14703101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49351099 eV
energy without entropy = -90.50966167 energy(sigma->0) = -90.49889455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8376747E-01 (-0.1349146E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0471329 magnetization
Broyden mixing:
rms(total) = 0.42682E-01 rms(broyden)= 0.42659E-01
rms(prec ) = 0.84412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.3716 1.1075 1.1075 1.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2819.06900155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97065952
PAW double counting = 5747.97879041 -5686.55438645
entropy T*S EENTRO = 0.01582197
eigenvalues EBANDS = -578.07819177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40974352 eV
energy without entropy = -90.42556549 energy(sigma->0) = -90.41501751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5171863E-02 (-0.4527585E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0362092 magnetization
Broyden mixing:
rms(total) = 0.31480E-01 rms(broyden)= 0.31467E-01
rms(prec ) = 0.53493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.2889 2.2889 0.9122 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2827.71359662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33442243
PAW double counting = 5783.41087839 -5722.00050413
entropy T*S EENTRO = 0.01556362
eigenvalues EBANDS = -569.77789969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40457166 eV
energy without entropy = -90.42013528 energy(sigma->0) = -90.40975953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3890413E-02 (-0.6619036E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0384587 magnetization
Broyden mixing:
rms(total) = 0.13852E-01 rms(broyden)= 0.13851E-01
rms(prec ) = 0.32051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.6816 1.9400 1.0288 1.1825 1.2360 1.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2828.75229127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28786027
PAW double counting = 5731.69337605 -5670.25045056
entropy T*S EENTRO = 0.01541689
eigenvalues EBANDS = -568.72893779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40846207 eV
energy without entropy = -90.42387896 energy(sigma->0) = -90.41360104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3558450E-02 (-0.6827857E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0428502 magnetization
Broyden mixing:
rms(total) = 0.12711E-01 rms(broyden)= 0.12700E-01
rms(prec ) = 0.22731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6734 2.5524 0.9498 1.1252 1.1252 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2831.13623675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35740041
PAW double counting = 5729.36871304 -5667.91265534
entropy T*S EENTRO = 0.01525312
eigenvalues EBANDS = -566.43105934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41202052 eV
energy without entropy = -90.42727364 energy(sigma->0) = -90.41710489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2651680E-02 (-0.1415880E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0417154 magnetization
Broyden mixing:
rms(total) = 0.75012E-02 rms(broyden)= 0.75001E-02
rms(prec ) = 0.14472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
3.3560 2.5125 2.0867 0.9326 1.0909 1.0909 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2832.00673960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34482061
PAW double counting = 5710.94765303 -5649.48926150
entropy T*S EENTRO = 0.01526000
eigenvalues EBANDS = -565.55296908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41467220 eV
energy without entropy = -90.42993220 energy(sigma->0) = -90.41975887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2974493E-02 (-0.1386815E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0402547 magnetization
Broyden mixing:
rms(total) = 0.58021E-02 rms(broyden)= 0.57987E-02
rms(prec ) = 0.91640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
4.4165 2.5017 2.3343 1.1396 1.1396 1.0690 0.9009 0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.44005627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37997723
PAW double counting = 5721.24061886 -5659.78315313
entropy T*S EENTRO = 0.01520504
eigenvalues EBANDS = -564.15680276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41764670 eV
energy without entropy = -90.43285174 energy(sigma->0) = -90.42271504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1996471E-02 (-0.3628205E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0392328 magnetization
Broyden mixing:
rms(total) = 0.45039E-02 rms(broyden)= 0.45027E-02
rms(prec ) = 0.66257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.1272 2.6573 2.3592 1.0761 1.0761 1.4121 1.0708 1.0708 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.93734080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39266395
PAW double counting = 5725.39867911 -5663.94403224
entropy T*S EENTRO = 0.01515633
eigenvalues EBANDS = -563.67133386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41964317 eV
energy without entropy = -90.43479950 energy(sigma->0) = -90.42469528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1373711E-02 (-0.7735099E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0411186 magnetization
Broyden mixing:
rms(total) = 0.35797E-02 rms(broyden)= 0.35754E-02
rms(prec ) = 0.49635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8822
5.9530 3.0585 2.6264 1.7952 1.0217 1.0217 1.1445 1.1445 1.1142 0.9604
0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.88591894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37940141
PAW double counting = 5720.14680545 -5658.68786089
entropy T*S EENTRO = 0.01513578
eigenvalues EBANDS = -563.71514403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42101688 eV
energy without entropy = -90.43615266 energy(sigma->0) = -90.42606214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.7913716E-03 (-0.1712131E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0410750 magnetization
Broyden mixing:
rms(total) = 0.21682E-02 rms(broyden)= 0.21678E-02
rms(prec ) = 0.27442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
6.4430 3.0681 2.4830 2.0702 1.0052 1.0052 1.1339 1.1339 0.9973 0.9973
0.9725 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.95018818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37881477
PAW double counting = 5722.12149477 -5660.66281983
entropy T*S EENTRO = 0.01515325
eigenvalues EBANDS = -563.65082737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42180825 eV
energy without entropy = -90.43696150 energy(sigma->0) = -90.42685933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1563645E-03 (-0.4324445E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0410298 magnetization
Broyden mixing:
rms(total) = 0.13637E-02 rms(broyden)= 0.13633E-02
rms(prec ) = 0.17940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
6.6759 3.3644 2.5261 2.5261 1.6767 1.0255 1.0255 1.1579 1.1579 1.0656
1.0656 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.90193883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37577337
PAW double counting = 5721.52951882 -5660.07044046
entropy T*S EENTRO = 0.01514860
eigenvalues EBANDS = -563.69659045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42196461 eV
energy without entropy = -90.43711322 energy(sigma->0) = -90.42701415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2415383E-03 (-0.6399572E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0405082 magnetization
Broyden mixing:
rms(total) = 0.61838E-03 rms(broyden)= 0.61727E-03
rms(prec ) = 0.81170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
7.2647 4.0250 2.6452 2.3148 1.6675 1.0019 1.0019 1.1053 1.1053 1.0741
1.0741 0.9503 0.8679 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.92500890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37755765
PAW double counting = 5723.91174652 -5662.45328155
entropy T*S EENTRO = 0.01514311
eigenvalues EBANDS = -563.67492734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42220615 eV
energy without entropy = -90.43734926 energy(sigma->0) = -90.42725385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1735188E-04 (-0.5139394E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0404905 magnetization
Broyden mixing:
rms(total) = 0.63146E-03 rms(broyden)= 0.63135E-03
rms(prec ) = 0.78593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.3880 4.0610 2.6533 2.1994 1.9540 1.0712 1.0712 1.1112 1.1112 1.1591
1.1591 0.9552 0.9552 0.9505 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.92216102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37740789
PAW double counting = 5723.81129660 -5662.35288368
entropy T*S EENTRO = 0.01514536
eigenvalues EBANDS = -563.67759299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42222350 eV
energy without entropy = -90.43736886 energy(sigma->0) = -90.42727195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3614545E-04 (-0.6455367E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0405350 magnetization
Broyden mixing:
rms(total) = 0.46649E-03 rms(broyden)= 0.46634E-03
rms(prec ) = 0.59100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.6864 4.6273 2.7743 2.6795 2.0948 1.0295 1.0295 1.1360 1.1360 1.3744
1.1399 1.1399 0.9160 0.9160 0.8911 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.92112295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37766125
PAW double counting = 5723.12305126 -5661.66478506
entropy T*S EENTRO = 0.01514828
eigenvalues EBANDS = -563.67877677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42225965 eV
energy without entropy = -90.43740793 energy(sigma->0) = -90.42730908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1876884E-04 (-0.3475238E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0405629 magnetization
Broyden mixing:
rms(total) = 0.30655E-03 rms(broyden)= 0.30650E-03
rms(prec ) = 0.38792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.7717 4.6430 2.7572 2.7572 2.1245 1.6992 1.0184 1.0184 1.0818 1.0818
1.0994 1.0994 0.9301 0.9301 0.8799 0.8799 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.90936351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37708136
PAW double counting = 5722.54993580 -5661.09160941
entropy T*S EENTRO = 0.01514673
eigenvalues EBANDS = -563.69003372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42227842 eV
energy without entropy = -90.43742514 energy(sigma->0) = -90.42732733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2515639E-05 (-0.3468012E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0405629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.69141315
-Hartree energ DENC = -2833.90297320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37666504
PAW double counting = 5722.38888254 -5660.93043557
entropy T*S EENTRO = 0.01514416
eigenvalues EBANDS = -563.69612823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42228093 eV
energy without entropy = -90.43742509 energy(sigma->0) = -90.42732898
--------------------------------------------------------------------------------------------------------
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 -79.6501 2 -79.7299 3 -79.6795 4 -79.6450 5 -93.1106
6 -93.1038 7 -92.9870 8 -92.8604 9 -39.6434 10 -39.6300
11 -39.6372 12 -39.6303 13 -39.6320 14 -39.6308 15 -39.7387
16 -39.7906 17 -39.8950 18 -43.9228
E-fermi : -5.7859 XC(G=0): -2.6532 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2163 2.00000
2 -24.0179 2.00000
3 -23.6823 2.00000
4 -23.3376 2.00000
5 -14.0791 2.00000
6 -13.4445 2.00000
7 -12.6031 2.00000
8 -11.5851 2.00000
9 -10.5759 2.00000
10 -9.7688 2.00000
11 -9.4452 2.00000
12 -9.3157 2.00000
13 -9.0056 2.00000
14 -8.6225 2.00000
15 -8.4568 2.00000
16 -8.2137 2.00000
17 -7.9040 2.00000
18 -7.7258 2.00000
19 -7.1189 2.00000
20 -6.9351 2.00000
21 -6.7140 2.00000
22 -6.5607 2.00000
23 -6.3478 2.00052
24 -6.2110 2.01042
25 -5.9503 1.99098
26 0.0000 0.00000
27 0.0190 0.00000
28 0.5489 0.00000
29 0.6339 0.00000
30 0.7192 0.00000
31 1.1300 0.00000
32 1.3785 0.00000
33 1.5180 0.00000
34 1.6322 0.00000
35 1.6795 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0184 2.00000
3 -23.6827 2.00000
4 -23.3381 2.00000
5 -14.0793 2.00000
6 -13.4448 2.00000
7 -12.6036 2.00000
8 -11.5855 2.00000
9 -10.5755 2.00000
10 -9.7686 2.00000
11 -9.4475 2.00000
12 -9.3163 2.00000
13 -9.0055 2.00000
14 -8.6230 2.00000
15 -8.4566 2.00000
16 -8.2135 2.00000
17 -7.9051 2.00000
18 -7.7264 2.00000
19 -7.1214 2.00000
20 -6.9366 2.00000
21 -6.7148 2.00000
22 -6.5616 2.00000
23 -6.3502 2.00049
24 -6.2066 2.01128
25 -5.9543 2.00023
26 0.0213 0.00000
27 0.1307 0.00000
28 0.5654 0.00000
29 0.6677 0.00000
30 0.7667 0.00000
31 0.9374 0.00000
32 1.2802 0.00000
33 1.4424 0.00000
34 1.6476 0.00000
35 1.6946 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0184 2.00000
3 -23.6827 2.00000
4 -23.3381 2.00000
5 -14.0789 2.00000
6 -13.4445 2.00000
7 -12.6049 2.00000
8 -11.5858 2.00000
9 -10.5735 2.00000
10 -9.7691 2.00000
11 -9.4454 2.00000
12 -9.3179 2.00000
13 -9.0053 2.00000
14 -8.6216 2.00000
15 -8.4608 2.00000
16 -8.2156 2.00000
17 -7.9074 2.00000
18 -7.7258 2.00000
19 -7.1179 2.00000
20 -6.9367 2.00000
21 -6.7146 2.00000
22 -6.5626 2.00000
23 -6.3452 2.00056
24 -6.2117 2.01030
25 -5.9448 1.97730
26 0.0132 0.00000
27 0.0312 0.00000
28 0.5051 0.00000
29 0.6607 0.00000
30 0.9429 0.00000
31 0.9764 0.00000
32 1.1158 0.00000
33 1.4721 0.00000
34 1.5711 0.00000
35 1.7190 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2169 2.00000
2 -24.0184 2.00000
3 -23.6827 2.00000
4 -23.3380 2.00000
5 -14.0794 2.00000
6 -13.4445 2.00000
7 -12.6036 2.00000
8 -11.5859 2.00000
9 -10.5757 2.00000
10 -9.7695 2.00000
11 -9.4467 2.00000
12 -9.3163 2.00000
13 -9.0049 2.00000
14 -8.6219 2.00000
15 -8.4572 2.00000
16 -8.2148 2.00000
17 -7.9050 2.00000
18 -7.7266 2.00000
19 -7.1207 2.00000
20 -6.9336 2.00000
21 -6.7145 2.00000
22 -6.5612 2.00000
23 -6.3501 2.00049
24 -6.2121 2.01023
25 -5.9513 1.99349
26 0.0205 0.00000
27 0.1434 0.00000
28 0.4761 0.00000
29 0.6893 0.00000
30 0.7652 0.00000
31 1.0029 0.00000
32 1.2291 0.00000
33 1.4161 0.00000
34 1.5951 0.00000
35 1.7073 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0184 2.00000
3 -23.6827 2.00000
4 -23.3380 2.00000
5 -14.0789 2.00000
6 -13.4445 2.00000
7 -12.6051 2.00000
8 -11.5855 2.00000
9 -10.5729 2.00000
10 -9.7685 2.00000
11 -9.4473 2.00000
12 -9.3181 2.00000
13 -9.0047 2.00000
14 -8.6215 2.00000
15 -8.4603 2.00000
16 -8.2148 2.00000
17 -7.9079 2.00000
18 -7.7257 2.00000
19 -7.1198 2.00000
20 -6.9375 2.00000
21 -6.7144 2.00000
22 -6.5629 2.00000
23 -6.3469 2.00053
24 -6.2063 2.01133
25 -5.9482 1.98594
26 0.0287 0.00000
27 0.1098 0.00000
28 0.5891 0.00000
29 0.7136 0.00000
30 0.8402 0.00000
31 1.0242 0.00000
32 1.1996 0.00000
33 1.2947 0.00000
34 1.5257 0.00000
35 1.5621 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0183 2.00000
3 -23.6827 2.00000
4 -23.3382 2.00000
5 -14.0790 2.00000
6 -13.4442 2.00000
7 -12.6052 2.00000
8 -11.5859 2.00000
9 -10.5731 2.00000
10 -9.7695 2.00000
11 -9.4464 2.00000
12 -9.3182 2.00000
13 -9.0041 2.00000
14 -8.6205 2.00000
15 -8.4609 2.00000
16 -8.2161 2.00000
17 -7.9078 2.00000
18 -7.7261 2.00000
19 -7.1189 2.00000
20 -6.9346 2.00000
21 -6.7143 2.00000
22 -6.5625 2.00000
23 -6.3468 2.00053
24 -6.2119 2.01026
25 -5.9446 1.97681
26 0.0697 0.00000
27 0.0893 0.00000
28 0.5059 0.00000
29 0.6984 0.00000
30 0.8211 0.00000
31 1.0264 0.00000
32 1.1347 0.00000
33 1.3461 0.00000
34 1.4814 0.00000
35 1.7400 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0184 2.00000
3 -23.6826 2.00000
4 -23.3381 2.00000
5 -14.0794 2.00000
6 -13.4445 2.00000
7 -12.6038 2.00000
8 -11.5856 2.00000
9 -10.5750 2.00000
10 -9.7689 2.00000
11 -9.4484 2.00000
12 -9.3165 2.00000
13 -9.0044 2.00000
14 -8.6218 2.00000
15 -8.4567 2.00000
16 -8.2140 2.00000
17 -7.9056 2.00000
18 -7.7265 2.00000
19 -7.1225 2.00000
20 -6.9345 2.00000
21 -6.7141 2.00000
22 -6.5617 2.00000
23 -6.3518 2.00047
24 -6.2067 2.01125
25 -5.9544 2.00038
26 0.0322 0.00000
27 0.2277 0.00000
28 0.6098 0.00000
29 0.6730 0.00000
30 0.8260 0.00000
31 0.9752 0.00000
32 1.1975 0.00000
33 1.2830 0.00000
34 1.4292 0.00000
35 1.5695 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2164 2.00000
2 -24.0180 2.00000
3 -23.6823 2.00000
4 -23.3377 2.00000
5 -14.0788 2.00000
6 -13.4441 2.00000
7 -12.6049 2.00000
8 -11.5853 2.00000
9 -10.5721 2.00000
10 -9.7686 2.00000
11 -9.4479 2.00000
12 -9.3180 2.00000
13 -9.0031 2.00000
14 -8.6199 2.00000
15 -8.4600 2.00000
16 -8.2149 2.00000
17 -7.9080 2.00000
18 -7.7255 2.00000
19 -7.1203 2.00000
20 -6.9347 2.00000
21 -6.7134 2.00000
22 -6.5627 2.00000
23 -6.3479 2.00052
24 -6.2060 2.01140
25 -5.9475 1.98430
26 0.0736 0.00000
27 0.1658 0.00000
28 0.5856 0.00000
29 0.6485 0.00000
30 0.9403 0.00000
31 1.1062 0.00000
32 1.1582 0.00000
33 1.3032 0.00000
34 1.4788 0.00000
35 1.5515 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
13.673 -16.753 -0.045 -0.021 0.004 0.056 0.027 -0.005
-16.753 20.556 0.057 0.027 -0.005 -0.072 -0.034 0.006
-0.045 0.057 -10.242 0.011 -0.037 12.650 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.653 -0.081
0.004 -0.005 -0.037 0.061 -10.338 0.049 -0.081 12.779
0.056 -0.072 12.650 -0.015 0.049 -15.544 0.021 -0.066
0.027 -0.034 -0.015 12.653 -0.081 0.021 -15.547 0.109
-0.005 0.006 0.049 -0.081 12.779 -0.066 0.109 -15.717
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.156 0.072 -0.013 0.063 0.029 -0.005
0.572 0.140 0.146 0.068 -0.012 0.029 0.013 -0.002
0.156 0.146 2.268 -0.022 0.072 0.281 -0.016 0.050
0.072 0.068 -0.022 2.288 -0.121 -0.015 0.286 -0.084
-0.013 -0.012 0.072 -0.121 2.460 0.050 -0.084 0.412
0.063 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.084 0.412 0.014 -0.023 0.077
------------------------ 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 5.52104 964.61334 -105.44501 -60.08817 -37.30268 -585.12433
Hartree 735.72468 1390.82954 707.36999 -59.73568 -18.17926 -424.15774
E(xc) -204.12607 -203.48602 -204.44150 0.06497 -0.02199 -0.30793
Local -1316.80462 -2909.18842 -1198.51694 127.51318 53.06628 997.01374
n-local 17.10815 16.47702 16.05982 0.45417 -0.67740 -0.21862
augment 6.93948 6.51309 8.26762 -0.59630 0.21738 0.46241
Kinetic 745.10054 723.61592 766.15866 -7.49050 2.81717 12.08574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0037530 -3.0924765 -3.0143008 0.1216648 -0.0804962 -0.2467350
in kB -4.8125450 -4.9546958 -4.8294445 0.1949286 -0.1289693 -0.3953133
external PRESSURE = -4.8655618 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.182E+03 0.608E+02 0.326E+02 -.200E+03 -.694E+02 -.161E+01 0.184E+02 0.866E+01 -.140E-03 -.184E-03 0.304E-03
-.582E+02 -.419E+02 0.136E+03 0.535E+02 0.375E+02 -.151E+03 0.472E+01 0.446E+01 0.148E+02 0.509E-03 0.312E-03 0.303E-04
0.131E+02 0.482E+02 -.125E+03 0.548E+00 -.488E+02 0.133E+03 -.136E+02 0.721E+00 -.768E+01 -.590E-03 -.344E-03 0.464E-04
0.111E+03 -.158E+03 0.240E+02 -.144E+03 0.163E+03 -.415E+02 0.337E+02 -.485E+01 0.176E+02 -.806E-03 0.680E-03 0.266E-03
0.115E+03 0.132E+03 -.134E+01 -.118E+03 -.134E+03 0.103E+01 0.278E+01 0.218E+01 0.292E+00 -.715E-03 -.718E-03 0.112E-03
-.161E+03 0.634E+02 0.173E+02 0.165E+03 -.646E+02 -.167E+02 -.359E+01 0.111E+01 -.577E+00 0.862E-03 -.611E-03 0.301E-03
0.786E+02 -.256E+02 -.147E+03 -.803E+02 0.270E+02 0.150E+03 0.172E+01 -.144E+01 -.283E+01 -.480E-03 0.110E-02 0.157E-04
-.203E+02 -.144E+03 0.432E+02 0.197E+02 0.147E+03 -.433E+02 0.606E+00 -.337E+01 0.943E-01 -.131E-03 0.118E-02 0.106E-04
0.114E+02 0.428E+02 -.250E+02 -.116E+02 -.455E+02 0.267E+02 0.161E+00 0.264E+01 -.175E+01 -.771E-04 -.781E-04 0.208E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.243E+01 -.193E+00 0.201E+01 -.414E-04 -.615E-04 0.786E-04
-.334E+02 0.278E+02 0.325E+02 0.350E+02 -.295E+02 -.348E+02 -.155E+01 0.170E+01 0.225E+01 0.629E-04 -.682E-04 -.160E-04
-.418E+02 0.117E+01 -.315E+02 0.436E+02 -.634E+00 0.340E+02 -.179E+01 -.508E+00 -.252E+01 0.796E-04 -.246E-04 0.467E-04
0.480E+02 0.317E+01 -.205E+02 -.512E+02 -.368E+01 0.210E+02 0.314E+01 0.498E+00 -.489E+00 -.162E-04 0.455E-04 0.139E-04
-.123E+02 -.119E+02 -.465E+02 0.139E+02 0.125E+02 0.492E+02 -.157E+01 -.599E+00 -.267E+01 -.312E-04 0.712E-04 0.492E-04
0.298E+02 -.234E+02 0.229E+02 -.327E+02 0.241E+02 -.236E+02 0.299E+01 -.712E+00 0.657E+00 0.490E-04 0.759E-04 0.769E-05
-.249E+02 -.267E+02 0.282E+02 0.268E+02 0.281E+02 -.303E+02 -.190E+01 -.139E+01 0.207E+01 -.406E-04 0.604E-04 0.608E-05
-.207E+02 -.288E+02 -.246E+02 0.214E+02 0.298E+02 0.273E+02 -.696E+00 -.100E+01 -.273E+01 -.259E-04 0.742E-04 -.145E-04
-.661E+02 -.666E+02 0.408E+00 0.729E+02 0.710E+02 -.111E+01 -.692E+01 -.442E+01 0.688E+00 -.509E-03 -.176E-03 0.712E-04
-----------------------------------------------------------------------------------------------
-.190E+02 -.132E+02 -.278E+02 0.853E-13 0.426E-13 0.391E-13 0.190E+02 0.132E+02 0.278E+02 -.204E-02 0.133E-02 0.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67239 2.43959 4.73604 -0.006873 0.036482 0.029357
5.53147 4.75760 3.64169 0.006261 0.029309 -0.018122
3.30647 3.79670 6.61161 -0.000889 0.032403 0.027266
2.67645 6.43957 6.22289 0.091766 0.057583 0.024799
3.28097 2.49839 5.60899 0.004596 -0.028849 -0.019297
5.98551 3.32619 4.29936 -0.013978 -0.040646 -0.005002
2.62304 5.14988 7.25385 -0.016467 -0.061380 0.007412
5.32162 6.38804 3.71157 -0.032192 -0.012572 -0.013205
3.20588 1.25963 6.42971 0.010060 0.007810 -0.005379
2.13222 2.59339 4.66514 -0.007423 0.016538 0.012998
6.70355 2.54445 3.26276 0.011935 0.003469 -0.013175
6.83679 3.57594 5.49861 -0.016483 0.028309 -0.009779
1.17783 4.91057 7.47968 -0.056798 -0.017623 0.021088
3.36905 5.43882 8.51049 0.003570 0.000969 -0.011439
3.90504 6.72990 3.39515 0.034971 -0.030925 -0.017613
6.22902 7.04688 2.73129 0.031195 0.005042 0.014085
5.63621 6.88846 5.09090 -0.000433 0.007331 -0.004937
3.50735 6.94118 6.16084 -0.042816 -0.033251 -0.019059
-----------------------------------------------------------------------------------
total drift: 0.009372 0.011972 -0.002020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4222809327 eV
energy without entropy= -90.4374250894 energy(sigma->0) = -90.42732898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.234 2.977 0.004 4.216
4 1.246 2.943 0.011 4.200
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.962 0.301 1.937
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.504
User time (sec): 160.689
System time (sec): 0.816
Elapsed time (sec): 162.024
Maximum memory used (kb): 888880.
Average memory used (kb): N/A
Minor page faults: 132145
Major page faults: 0
Voluntary context switches: 4349