./iterations/neb0_image05_iter260_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 08:38:26
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 0.471 0.259 0.490- 6 1.64 5 1.64
2 0.587 0.502 0.518- 6 1.64 8 1.65
3 0.260 0.366 0.624- 5 1.63 7 1.65
4 0.172 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.231 0.559- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.236 0.525 0.658- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.575 0.655 0.456- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.340 0.130 0.668- 5 1.50
10 0.237 0.182 0.449- 5 1.49
11 0.648 0.341 0.328- 6 1.49
12 0.715 0.289 0.558- 6 1.48
13 0.136 0.534 0.766- 7 1.48
14 0.365 0.588 0.699- 7 1.49
15 0.518 0.749 0.557- 8 1.49
16 0.483 0.652 0.339- 8 1.49
17 0.709 0.707 0.416- 8 1.49
18 0.226 0.615 0.448- 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)
0.470983350 0.259228930 0.489603390
0.586953720 0.502478210 0.517539660
0.260452340 0.365686570 0.624111870
0.171779180 0.601941930 0.527129390
0.324661680 0.231258890 0.558652500
0.608868600 0.346178740 0.471557740
0.236053300 0.525209390 0.658419160
0.575115500 0.655057950 0.455990110
0.339964990 0.130232340 0.667795980
0.236900160 0.181775710 0.448853150
0.647736890 0.340682750 0.328224910
0.714588990 0.288995830 0.557957810
0.135581530 0.533936770 0.766437200
0.364965960 0.588000800 0.699398920
0.517872120 0.748638030 0.557203060
0.483023860 0.652034020 0.338958470
0.708935520 0.706643280 0.415520460
0.225648370 0.614537950 0.447704400
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)
0.47098335 0.25922893 0.48960339
0.58695372 0.50247821 0.51753966
0.26045234 0.36568657 0.62411187
0.17177918 0.60194193 0.52712939
0.32466168 0.23125889 0.55865250
0.60886860 0.34617874 0.47155774
0.23605330 0.52520939 0.65841916
0.57511550 0.65505795 0.45599011
0.33996499 0.13023234 0.66779598
0.23690016 0.18177571 0.44885315
0.64773689 0.34068275 0.32822491
0.71458899 0.28899583 0.55795781
0.13558153 0.53393677 0.76643720
0.36496596 0.58800080 0.69939892
0.51787212 0.74863803 0.55720306
0.48302386 0.65203402 0.33895847
0.70893552 0.70664328 0.41552046
0.22564837 0.61453795 0.44770440
position of ions in cartesian coordinates (Angst):
4.70983350 2.59228930 4.89603390
5.86953720 5.02478210 5.17539660
2.60452340 3.65686570 6.24111870
1.71779180 6.01941930 5.27129390
3.24661680 2.31258890 5.58652500
6.08868600 3.46178740 4.71557740
2.36053300 5.25209390 6.58419160
5.75115500 6.55057950 4.55990110
3.39964990 1.30232340 6.67795980
2.36900160 1.81775710 4.48853150
6.47736890 3.40682750 3.28224910
7.14588990 2.88995830 5.57957810
1.35581530 5.33936770 7.66437200
3.64965960 5.88000800 6.99398920
5.17872120 7.48638030 5.57203060
4.83023860 6.52034020 3.38958470
7.08935520 7.06643280 4.15520460
2.25648370 6.14537950 4.47704400
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3681422E+03 (-0.1430862E+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 = 905.62646883
-Hartree energ DENC = -2699.61137372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90619495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00501767
eigenvalues EBANDS = -270.50894070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.14218502 eV
energy without entropy = 368.13716735 energy(sigma->0) = 368.14051246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642866E+03 (-0.3501685E+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 = 905.62646883
-Hartree energ DENC = -2699.61137372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90619495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00194168
eigenvalues EBANDS = -634.79249444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85555529 eV
energy without entropy = 3.85361362 energy(sigma->0) = 3.85490807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9949411E+02 (-0.9915602E+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 = 905.62646883
-Hartree energ DENC = -2699.61137372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90619495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01619094
eigenvalues EBANDS = -734.30084967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63855068 eV
energy without entropy = -95.65474162 energy(sigma->0) = -95.64394766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4569304E+01 (-0.4558650E+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 = 905.62646883
-Hartree energ DENC = -2699.61137372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90619495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01955207
eigenvalues EBANDS = -738.87351462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20785449 eV
energy without entropy = -100.22740656 energy(sigma->0) = -100.21437185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8785920E-01 (-0.8781550E-01)
number of electron 50.0000104 magnetization
augmentation part 2.6765797 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2699.61137372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90619495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927610
eigenvalues EBANDS = -738.96109784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29571369 eV
energy without entropy = -100.31498979 energy(sigma->0) = -100.30213906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8656597E+01 (-0.3121932E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1109030 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2802.53822736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68070081
PAW double counting = 3109.59868017 -3048.02059168
entropy T*S EENTRO = 0.01934313
eigenvalues EBANDS = -632.64064193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63911683 eV
energy without entropy = -91.65845996 energy(sigma->0) = -91.64556454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8320312E+00 (-0.1763888E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0270057 magnetization
Broyden mixing:
rms(total) = 0.48285E+00 rms(broyden)= 0.48278E+00
rms(prec ) = 0.58878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
1.1328 1.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2828.52039420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76697200
PAW double counting = 4731.86444471 -4670.39341558
entropy T*S EENTRO = 0.01637445
eigenvalues EBANDS = -607.80268702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80708562 eV
energy without entropy = -90.82346007 energy(sigma->0) = -90.81254377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3784688E+00 (-0.5515370E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0488536 magnetization
Broyden mixing:
rms(total) = 0.16564E+00 rms(broyden)= 0.16562E+00
rms(prec ) = 0.22653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2001 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2843.77048286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02073620
PAW double counting = 5460.70010322 -5399.24051008
entropy T*S EENTRO = 0.01459702
eigenvalues EBANDS = -593.41468039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42861686 eV
energy without entropy = -90.44321387 energy(sigma->0) = -90.43348253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8504033E-01 (-0.1288003E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0522321 magnetization
Broyden mixing:
rms(total) = 0.43101E-01 rms(broyden)= 0.43077E-01
rms(prec ) = 0.86351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.3859 1.1071 1.1071 1.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2859.58477363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03343589
PAW double counting = 5766.73474691 -5705.33445844
entropy T*S EENTRO = 0.01405686
eigenvalues EBANDS = -578.46820413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34357653 eV
energy without entropy = -90.35763338 energy(sigma->0) = -90.34826215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6820807E-02 (-0.4592737E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0416615 magnetization
Broyden mixing:
rms(total) = 0.32036E-01 rms(broyden)= 0.32021E-01
rms(prec ) = 0.55775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
2.2852 2.2852 0.9442 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2868.32447717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40094040
PAW double counting = 5803.77975028 -5742.39536300
entropy T*S EENTRO = 0.01402479
eigenvalues EBANDS = -570.07325105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33675572 eV
energy without entropy = -90.35078051 energy(sigma->0) = -90.34143065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3685662E-02 (-0.8404536E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0456091 magnetization
Broyden mixing:
rms(total) = 0.12201E-01 rms(broyden)= 0.12198E-01
rms(prec ) = 0.32583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
2.6468 1.9691 0.9934 1.2746 1.2209 1.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2869.16627451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32924457
PAW double counting = 5744.72550028 -5683.30396045
entropy T*S EENTRO = 0.01427285
eigenvalues EBANDS = -569.20084414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34044138 eV
energy without entropy = -90.35471423 energy(sigma->0) = -90.34519900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2541670E-02 (-0.6385407E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0485128 magnetization
Broyden mixing:
rms(total) = 0.13301E-01 rms(broyden)= 0.13293E-01
rms(prec ) = 0.24576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
2.7098 2.5438 0.9475 1.1378 1.1378 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2871.97369609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42184669
PAW double counting = 5751.63884146 -5690.20987993
entropy T*S EENTRO = 0.01439687
eigenvalues EBANDS = -566.49611207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34298305 eV
energy without entropy = -90.35737992 energy(sigma->0) = -90.34778201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2648215E-02 (-0.2091906E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0462897 magnetization
Broyden mixing:
rms(total) = 0.80715E-02 rms(broyden)= 0.80690E-02
rms(prec ) = 0.15870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
3.3995 2.4562 2.1550 0.9487 1.0930 1.0930 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2873.10145775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42116005
PAW double counting = 5736.05870317 -5674.62830362
entropy T*S EENTRO = 0.01451346
eigenvalues EBANDS = -565.37186660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34563127 eV
energy without entropy = -90.36014473 energy(sigma->0) = -90.35046909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3964926E-02 (-0.1637385E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0450306 magnetization
Broyden mixing:
rms(total) = 0.68904E-02 rms(broyden)= 0.68878E-02
rms(prec ) = 0.10238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
4.4631 2.4379 2.4379 1.1490 1.1490 1.0516 0.8821 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2874.79652936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46110301
PAW double counting = 5746.28505906 -5684.85446657
entropy T*S EENTRO = 0.01467057
eigenvalues EBANDS = -563.72105293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34959619 eV
energy without entropy = -90.36426676 energy(sigma->0) = -90.35448638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1969243E-02 (-0.3028641E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0449151 magnetization
Broyden mixing:
rms(total) = 0.42303E-02 rms(broyden)= 0.42297E-02
rms(prec ) = 0.65052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
5.1785 2.6783 2.3175 1.4617 1.0834 1.0834 0.9649 0.9649 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.14217505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46472261
PAW double counting = 5745.84227169 -5684.41243549
entropy T*S EENTRO = 0.01477051
eigenvalues EBANDS = -563.38033974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35156543 eV
energy without entropy = -90.36633595 energy(sigma->0) = -90.35648894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2171057E-02 (-0.1225086E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0472396 magnetization
Broyden mixing:
rms(total) = 0.52156E-02 rms(broyden)= 0.52108E-02
rms(prec ) = 0.68537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
6.0994 2.9085 2.5369 1.7713 1.0103 1.0103 1.1219 1.1219 1.0398 0.9783
0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2874.98573591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44321439
PAW double counting = 5739.50769933 -5678.07347636
entropy T*S EENTRO = 0.01496647
eigenvalues EBANDS = -563.52202442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35373649 eV
energy without entropy = -90.36870296 energy(sigma->0) = -90.35872531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4833396E-03 (-0.1756955E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0466756 magnetization
Broyden mixing:
rms(total) = 0.37189E-02 rms(broyden)= 0.37186E-02
rms(prec ) = 0.46461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
6.2652 2.8928 2.3876 1.9993 0.9268 0.9268 1.0761 1.0761 1.0168 1.0168
0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.12132229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44800488
PAW double counting = 5742.90328960 -5681.47100109
entropy T*S EENTRO = 0.01499947
eigenvalues EBANDS = -563.38981043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35421983 eV
energy without entropy = -90.36921930 energy(sigma->0) = -90.35921966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1682469E-03 (-0.5615252E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0465214 magnetization
Broyden mixing:
rms(total) = 0.22846E-02 rms(broyden)= 0.22843E-02
rms(prec ) = 0.29908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.0326 3.4283 2.5191 2.0145 1.7045 1.0618 1.0618 1.1206 1.1206 1.0400
1.0400 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.08176531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44515238
PAW double counting = 5743.04219601 -5681.60941218
entropy T*S EENTRO = 0.01497795
eigenvalues EBANDS = -563.42715695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35438808 eV
energy without entropy = -90.36936603 energy(sigma->0) = -90.35938073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3606387E-03 (-0.1815473E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0457274 magnetization
Broyden mixing:
rms(total) = 0.13924E-02 rms(broyden)= 0.13896E-02
rms(prec ) = 0.17763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
7.3566 3.8161 2.5431 2.2504 1.5002 1.0233 1.0233 1.0179 1.0179 1.1351
1.1351 0.9611 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.14611598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44872302
PAW double counting = 5747.08165304 -5685.64980142
entropy T*S EENTRO = 0.01497095
eigenvalues EBANDS = -563.36579835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35474872 eV
energy without entropy = -90.36971967 energy(sigma->0) = -90.35973903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3985748E-04 (-0.2211513E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0458204 magnetization
Broyden mixing:
rms(total) = 0.10712E-02 rms(broyden)= 0.10711E-02
rms(prec ) = 0.13259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.4589 3.8232 2.5886 2.3093 1.7570 1.0580 1.0580 1.0277 1.0277 1.1211
1.1211 0.9257 0.9257 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.11124481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44653893
PAW double counting = 5745.96188247 -5684.52965079
entropy T*S EENTRO = 0.01500581
eigenvalues EBANDS = -563.39894020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35478857 eV
energy without entropy = -90.36979439 energy(sigma->0) = -90.35979051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4208067E-04 (-0.1149688E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0458257 magnetization
Broyden mixing:
rms(total) = 0.72007E-03 rms(broyden)= 0.71990E-03
rms(prec ) = 0.89174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
7.7493 3.9132 2.5797 2.5797 2.0797 1.1598 1.1598 1.0106 1.0106 1.1694
1.1694 1.1434 0.9169 0.9169 0.9155 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.11546182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44727558
PAW double counting = 5745.63984260 -5684.20780947
entropy T*S EENTRO = 0.01504122
eigenvalues EBANDS = -563.39533879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35483066 eV
energy without entropy = -90.36987188 energy(sigma->0) = -90.35984440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2477420E-04 (-0.6534063E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0458263 magnetization
Broyden mixing:
rms(total) = 0.44506E-03 rms(broyden)= 0.44496E-03
rms(prec ) = 0.56983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.9868 4.4550 2.6763 2.5125 2.0964 1.6490 1.1217 1.1217 1.0676 1.0676
1.1353 1.1353 0.9106 0.9103 0.9103 0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.11222818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44740795
PAW double counting = 5744.92797195 -5683.49595953
entropy T*S EENTRO = 0.01506676
eigenvalues EBANDS = -563.39873441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35485543 eV
energy without entropy = -90.36992219 energy(sigma->0) = -90.35987768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4003622E-05 (-0.6165752E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0458263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.62646883
-Hartree energ DENC = -2875.10222042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44677528
PAW double counting = 5744.50782367 -5683.07559613
entropy T*S EENTRO = 0.01507675
eigenvalues EBANDS = -563.40833861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35485943 eV
energy without entropy = -90.36993618 energy(sigma->0) = -90.35988502
--------------------------------------------------------------------------------------------------------
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 -79.7061 2 -79.7747 3 -79.6094 4 -79.5767 5 -93.0673
6 -93.1461 7 -92.9448 8 -92.8579 9 -39.5489 10 -39.5433
11 -39.7129 12 -39.6717 13 -39.6341 14 -39.5212 15 -39.7896
16 -39.9003 17 -39.7984 18 -43.9707
E-fermi : -5.7017 XC(G=0): -2.6384 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1979 2.00000
2 -24.0276 2.00000
3 -23.6774 2.00000
4 -23.3253 2.00000
5 -14.1098 2.00000
6 -13.4748 2.00000
7 -12.5891 2.00000
8 -11.6776 2.00000
9 -10.5800 2.00000
10 -9.6473 2.00000
11 -9.6294 2.00000
12 -9.2372 2.00000
13 -8.8820 2.00000
14 -8.7612 2.00000
15 -8.4643 2.00000
16 -8.0571 2.00000
17 -7.8021 2.00000
18 -7.7714 2.00000
19 -7.2466 2.00000
20 -6.9139 2.00000
21 -6.7899 2.00000
22 -6.5395 2.00000
23 -6.3018 2.00019
24 -6.1238 2.01100
25 -5.8651 1.98870
26 -0.0823 0.00000
27 0.0807 0.00000
28 0.3588 0.00000
29 0.6220 0.00000
30 0.6972 0.00000
31 1.3737 0.00000
32 1.4031 0.00000
33 1.5557 0.00000
34 1.6985 0.00000
35 1.7608 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -24.0282 2.00000
3 -23.6778 2.00000
4 -23.3258 2.00000
5 -14.1100 2.00000
6 -13.4753 2.00000
7 -12.5896 2.00000
8 -11.6776 2.00000
9 -10.5808 2.00000
10 -9.6458 2.00000
11 -9.6290 2.00000
12 -9.2367 2.00000
13 -8.8877 2.00000
14 -8.7617 2.00000
15 -8.4632 2.00000
16 -8.0628 2.00000
17 -7.8000 2.00000
18 -7.7670 2.00000
19 -7.2487 2.00000
20 -6.9174 2.00000
21 -6.7899 2.00000
22 -6.5412 2.00000
23 -6.3025 2.00018
24 -6.1241 2.01095
25 -5.8670 1.99318
26 0.0110 0.00000
27 0.2246 0.00000
28 0.3347 0.00000
29 0.5773 0.00000
30 0.8415 0.00000
31 0.9768 0.00000
32 1.2741 0.00000
33 1.5385 0.00000
34 1.6498 0.00000
35 1.7147 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0281 2.00000
3 -23.6780 2.00000
4 -23.3258 2.00000
5 -14.1097 2.00000
6 -13.4752 2.00000
7 -12.5904 2.00000
8 -11.6778 2.00000
9 -10.5767 2.00000
10 -9.6512 2.00000
11 -9.6314 2.00000
12 -9.2362 2.00000
13 -8.8805 2.00000
14 -8.7611 2.00000
15 -8.4686 2.00000
16 -8.0628 2.00000
17 -7.8002 2.00000
18 -7.7714 2.00000
19 -7.2475 2.00000
20 -6.9096 2.00000
21 -6.7921 2.00000
22 -6.5393 2.00000
23 -6.3052 2.00017
24 -6.1228 2.01120
25 -5.8634 1.98456
26 -0.0652 0.00000
27 0.1614 0.00000
28 0.5612 0.00000
29 0.5684 0.00000
30 0.6452 0.00000
31 1.0309 0.00000
32 1.3796 0.00000
33 1.5202 0.00000
34 1.6348 0.00000
35 1.6973 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0282 2.00000
3 -23.6779 2.00000
4 -23.3258 2.00000
5 -14.1101 2.00000
6 -13.4751 2.00000
7 -12.5896 2.00000
8 -11.6781 2.00000
9 -10.5802 2.00000
10 -9.6476 2.00000
11 -9.6297 2.00000
12 -9.2376 2.00000
13 -8.8825 2.00000
14 -8.7618 2.00000
15 -8.4648 2.00000
16 -8.0577 2.00000
17 -7.8028 2.00000
18 -7.7721 2.00000
19 -7.2472 2.00000
20 -6.9148 2.00000
21 -6.7905 2.00000
22 -6.5403 2.00000
23 -6.3027 2.00018
24 -6.1244 2.01089
25 -5.8660 1.99067
26 -0.0850 0.00000
27 0.0800 0.00000
28 0.5237 0.00000
29 0.6647 0.00000
30 0.7520 0.00000
31 0.9612 0.00000
32 1.4267 0.00000
33 1.4969 0.00000
34 1.6431 0.00000
35 1.6921 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1982 2.00000
2 -24.0282 2.00000
3 -23.6780 2.00000
4 -23.3257 2.00000
5 -14.1097 2.00000
6 -13.4754 2.00000
7 -12.5905 2.00000
8 -11.6773 2.00000
9 -10.5772 2.00000
10 -9.6491 2.00000
11 -9.6306 2.00000
12 -9.2354 2.00000
13 -8.8856 2.00000
14 -8.7612 2.00000
15 -8.4668 2.00000
16 -8.0681 2.00000
17 -7.7975 2.00000
18 -7.7663 2.00000
19 -7.2489 2.00000
20 -6.9122 2.00000
21 -6.7915 2.00000
22 -6.5401 2.00000
23 -6.3051 2.00017
24 -6.1221 2.01134
25 -5.8649 1.98803
26 0.0366 0.00000
27 0.2439 0.00000
28 0.5258 0.00000
29 0.6317 0.00000
30 0.7201 0.00000
31 1.0671 0.00000
32 1.2514 0.00000
33 1.3005 0.00000
34 1.4169 0.00000
35 1.5622 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -24.0281 2.00000
3 -23.6779 2.00000
4 -23.3259 2.00000
5 -14.1097 2.00000
6 -13.4753 2.00000
7 -12.5904 2.00000
8 -11.6778 2.00000
9 -10.5766 2.00000
10 -9.6511 2.00000
11 -9.6313 2.00000
12 -9.2361 2.00000
13 -8.8805 2.00000
14 -8.7612 2.00000
15 -8.4686 2.00000
16 -8.0627 2.00000
17 -7.8001 2.00000
18 -7.7713 2.00000
19 -7.2474 2.00000
20 -6.9096 2.00000
21 -6.7920 2.00000
22 -6.5395 2.00000
23 -6.3054 2.00017
24 -6.1225 2.01125
25 -5.8635 1.98462
26 -0.0708 0.00000
27 0.1448 0.00000
28 0.5902 0.00000
29 0.7237 0.00000
30 0.8324 0.00000
31 1.0049 0.00000
32 1.1077 0.00000
33 1.4008 0.00000
34 1.4395 0.00000
35 1.6300 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -24.0284 2.00000
3 -23.6778 2.00000
4 -23.3258 2.00000
5 -14.1100 2.00000
6 -13.4753 2.00000
7 -12.5896 2.00000
8 -11.6776 2.00000
9 -10.5807 2.00000
10 -9.6458 2.00000
11 -9.6290 2.00000
12 -9.2367 2.00000
13 -8.8876 2.00000
14 -8.7619 2.00000
15 -8.4632 2.00000
16 -8.0629 2.00000
17 -7.7998 2.00000
18 -7.7670 2.00000
19 -7.2486 2.00000
20 -6.9175 2.00000
21 -6.7899 2.00000
22 -6.5411 2.00000
23 -6.3027 2.00018
24 -6.1238 2.01101
25 -5.8671 1.99324
26 0.0080 0.00000
27 0.1738 0.00000
28 0.4989 0.00000
29 0.6105 0.00000
30 0.9387 0.00000
31 1.0258 0.00000
32 1.1177 0.00000
33 1.3302 0.00000
34 1.5659 0.00000
35 1.6261 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1978 2.00000
2 -24.0278 2.00000
3 -23.6776 2.00000
4 -23.3254 2.00000
5 -14.1096 2.00000
6 -13.4752 2.00000
7 -12.5902 2.00000
8 -11.6770 2.00000
9 -10.5768 2.00000
10 -9.6488 2.00000
11 -9.6305 2.00000
12 -9.2350 2.00000
13 -8.8853 2.00000
14 -8.7609 2.00000
15 -8.4667 2.00000
16 -8.0676 2.00000
17 -7.7968 2.00000
18 -7.7658 2.00000
19 -7.2484 2.00000
20 -6.9118 2.00000
21 -6.7906 2.00000
22 -6.5397 2.00000
23 -6.3046 2.00017
24 -6.1214 2.01147
25 -5.8642 1.98647
26 0.0397 0.00000
27 0.1917 0.00000
28 0.5806 0.00000
29 0.7386 0.00000
30 0.9138 0.00000
31 1.0847 0.00000
32 1.1816 0.00000
33 1.2306 0.00000
34 1.2979 0.00000
35 1.5125 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
13.684 -16.767 -0.029 -0.025 0.003 0.036 0.031 -0.004
-16.767 20.574 0.037 0.032 -0.004 -0.046 -0.040 0.005
-0.029 0.037 -10.255 0.010 -0.054 12.669 -0.014 0.072
-0.025 0.032 0.010 -10.238 0.044 -0.014 12.646 -0.059
0.003 -0.004 -0.054 0.044 -10.360 0.072 -0.059 12.808
0.036 -0.046 12.669 -0.014 0.072 -15.570 0.019 -0.097
0.031 -0.040 -0.014 12.646 -0.059 0.019 -15.539 0.080
-0.004 0.005 0.072 -0.059 12.808 -0.097 0.080 -15.757
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.101 0.084 -0.013 0.041 0.034 -0.005
0.578 0.140 0.094 0.080 -0.010 0.018 0.015 -0.002
0.101 0.094 2.272 -0.026 0.110 0.285 -0.015 0.074
0.084 0.080 -0.026 2.261 -0.082 -0.015 0.266 -0.059
-0.013 -0.010 0.110 -0.082 2.497 0.074 -0.059 0.430
0.041 0.018 0.285 -0.015 0.074 0.040 -0.005 0.021
0.034 0.015 -0.015 0.266 -0.059 -0.005 0.036 -0.016
-0.005 -0.002 0.074 -0.059 0.430 0.021 -0.016 0.082
------------------------ 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 682.87061 936.79189 -714.03801 -64.52227 -46.30524 -356.90207
Hartree 1357.17709 1387.43546 130.49427 -41.26107 -27.56951 -237.37269
E(xc) -204.23665 -203.64500 -204.39086 -0.05291 -0.05223 -0.35914
Local -2622.81316 -2885.15837 1.50188 103.77579 70.36618 576.86713
n-local 16.20745 15.83903 17.24032 0.30640 -0.18861 0.04478
augment 7.57599 7.06610 7.20480 -0.00049 0.20084 0.90545
Kinetic 753.25468 730.99773 751.60341 1.36717 3.14524 16.63379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4309366 -3.1401093 -2.8511459 -0.3873688 -0.4033314 -0.1827481
in kB -3.8947916 -5.0310120 -4.5680413 -0.6206335 -0.6462085 -0.2927948
external PRESSURE = -4.4979483 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
-----------------------------------------------------------------------------------------------
-.445E+02 0.158E+03 0.799E+02 0.457E+02 -.170E+03 -.901E+02 -.105E+01 0.119E+02 0.102E+02 0.711E-04 -.128E-02 -.317E-03
-.978E+02 -.692E+02 -.589E+02 0.964E+02 0.696E+02 0.801E+02 0.146E+01 -.299E+00 -.211E+02 0.677E-03 -.636E-03 -.791E-03
0.107E+03 0.687E+02 -.104E+03 -.116E+03 -.720E+02 0.111E+03 0.884E+01 0.365E+01 -.650E+01 0.469E-03 -.217E-02 -.302E-03
0.150E+03 -.132E+03 0.653E+02 -.185E+03 0.142E+03 -.578E+02 0.357E+02 -.957E+01 -.737E+01 -.112E-02 -.111E-04 -.570E-03
0.730E+02 0.161E+03 -.771E+01 -.748E+02 -.164E+03 0.771E+01 0.178E+01 0.267E+01 -.297E-01 0.239E-03 -.860E-03 -.988E-04
-.146E+03 0.708E+02 0.585E+02 0.150E+03 -.720E+02 -.598E+02 -.366E+01 0.108E+01 0.134E+01 0.394E-03 -.137E-02 -.474E-03
0.251E+02 -.755E+02 -.144E+03 -.245E+02 0.781E+02 0.146E+03 -.484E+00 -.286E+01 -.243E+01 -.428E-03 -.171E-03 -.929E-03
-.326E+02 -.143E+03 0.574E+02 0.323E+02 0.146E+03 -.589E+02 0.352E+00 -.302E+01 0.163E+01 0.165E-03 0.805E-03 -.584E-03
0.220E+01 0.397E+02 -.342E+02 -.187E+01 -.417E+02 0.364E+02 -.310E+00 0.211E+01 -.229E+01 0.792E-04 -.305E-04 -.111E-04
0.318E+02 0.285E+02 0.327E+02 -.337E+02 -.295E+02 -.350E+02 0.185E+01 0.105E+01 0.234E+01 0.123E-03 -.535E-04 -.448E-05
-.235E+02 0.102E+02 0.484E+02 0.243E+02 -.103E+02 -.516E+02 -.840E+00 0.144E+00 0.306E+01 0.109E-04 -.173E-03 -.793E-04
-.404E+02 0.237E+02 -.208E+02 0.428E+02 -.250E+02 0.228E+02 -.231E+01 0.124E+01 -.188E+01 -.189E-04 -.113E-03 -.242E-04
0.304E+02 -.918E+01 -.439E+02 -.327E+02 0.940E+01 0.463E+02 0.220E+01 -.188E+00 -.239E+01 -.135E-03 -.903E-04 0.643E-04
-.224E+02 -.277E+02 -.348E+02 0.251E+02 0.290E+02 0.357E+02 -.271E+01 -.133E+01 -.877E+00 0.196E-03 0.512E-04 0.445E-04
0.220E+01 -.361E+02 -.199E+02 -.337E+01 0.380E+02 0.221E+02 0.119E+01 -.198E+01 -.211E+01 0.526E-04 0.207E-03 -.660E-04
0.133E+02 -.168E+02 0.412E+02 -.153E+02 0.168E+02 -.437E+02 0.187E+01 0.452E-01 0.243E+01 0.774E-04 0.524E-04 -.806E-04
-.329E+02 -.246E+02 0.160E+02 0.358E+02 0.256E+02 -.169E+02 -.281E+01 -.110E+01 0.829E+00 -.807E-04 0.336E-04 -.629E-04
-.307E+02 -.282E+02 0.872E+02 0.352E+02 0.295E+02 -.942E+02 -.443E+01 -.121E+01 0.699E+01 -.452E-03 -.106E-03 0.536E-03
-----------------------------------------------------------------------------------------------
-.366E+02 -.232E+01 0.182E+02 0.355E-13 0.746E-13 -.995E-13 0.366E+02 0.233E+01 -.182E+02 0.313E-03 -.591E-02 -.375E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70983 2.59229 4.89603 0.144822 0.151050 0.014142
5.86954 5.02478 5.17540 -0.006027 0.038983 0.051125
2.60452 3.65687 6.24112 -0.008872 0.280732 0.202235
1.71779 6.01942 5.27129 -0.182087 0.095560 0.120003
3.24662 2.31259 5.58653 -0.003831 -0.226471 -0.031179
6.08869 3.46179 4.71558 -0.034159 -0.121680 0.048447
2.36053 5.25209 6.58419 0.099546 -0.264363 -0.191581
5.75116 6.55058 4.55990 0.038676 0.201020 0.061480
3.39965 1.30232 6.67796 0.017671 0.060505 -0.103866
2.36900 1.81776 4.48853 -0.033879 0.010819 0.075418
6.47737 3.40683 3.28225 -0.021434 0.012495 -0.083345
7.14589 2.88996 5.57958 0.054603 -0.062011 0.086550
1.35582 5.33937 7.66437 -0.126057 0.027898 -0.003220
3.64966 5.88001 6.99399 -0.005597 -0.082625 -0.021303
5.17872 7.48638 5.57203 0.020485 -0.132810 0.043854
4.83024 6.52034 3.38958 -0.061723 0.026928 -0.154345
7.08936 7.06643 4.15520 0.015629 -0.050805 -0.069221
2.25648 6.14538 4.47704 0.092233 0.034775 -0.045194
-----------------------------------------------------------------------------------
total drift: 0.001077 0.003748 0.018214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3548594332 eV
energy without entropy= -90.3699361798 energy(sigma->0) = -90.35988502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.236 2.969 0.005 4.211
3 1.232 2.985 0.004 4.221
4 1.244 2.950 0.010 4.204
5 0.670 0.956 0.315 1.940
6 0.672 0.960 0.309 1.940
7 0.674 0.959 0.299 1.932
8 0.688 0.982 0.203 1.873
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 159.619
User time (sec): 158.691
System time (sec): 0.928
Elapsed time (sec): 159.767
Maximum memory used (kb): 884328.
Average memory used (kb): N/A
Minor page faults: 175057
Major page faults: 0
Voluntary context switches: 3629