iterations/neb0_image02_iter142_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 03:06:28
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 0.466 0.245 0.486- 6 1.64 5 1.64
2 0.532 0.481 0.373- 6 1.64 8 1.65
3 0.324 0.367 0.681- 5 1.65 7 1.65
4 0.272 0.623 0.601- 18 0.98 7 1.65
5 0.329 0.241 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.589 0.339 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.256 0.512 0.721- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.544 0.645 0.369- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.332 0.115 0.655- 5 1.49
10 0.211 0.245 0.484- 5 1.49
11 0.655 0.264 0.319- 6 1.49
12 0.684 0.367 0.542- 6 1.49
13 0.109 0.493 0.741- 7 1.49
14 0.326 0.557 0.844- 7 1.49
15 0.410 0.700 0.334- 8 1.49
16 0.645 0.687 0.267- 8 1.49
17 0.585 0.699 0.502- 8 1.50
18 0.341 0.692 0.604- 4 0.98
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)
0.466246610 0.244881460 0.485739300
0.531909950 0.481168250 0.372512350
0.323779030 0.367395100 0.680949260
0.271523460 0.623156400 0.600674420
0.328876540 0.240673610 0.576113200
0.589076760 0.338798190 0.430324230
0.255851180 0.512018660 0.721082000
0.543689650 0.645304450 0.368883850
0.332369540 0.114608420 0.655462410
0.210933530 0.244969590 0.484492690
0.654768520 0.264485970 0.319315270
0.684068840 0.367470710 0.542006850
0.109449240 0.493136150 0.740842530
0.326422160 0.556884270 0.844165420
0.409820380 0.699850100 0.334402620
0.644795030 0.686680450 0.267205140
0.585407990 0.699293720 0.502430450
0.341097680 0.691742460 0.604456110
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)
0.46624661 0.24488146 0.48573930
0.53190995 0.48116825 0.37251235
0.32377903 0.36739510 0.68094926
0.27152346 0.62315640 0.60067442
0.32887654 0.24067361 0.57611320
0.58907676 0.33879819 0.43032423
0.25585118 0.51201866 0.72108200
0.54368965 0.64530445 0.36888385
0.33236954 0.11460842 0.65546241
0.21093353 0.24496959 0.48449269
0.65476852 0.26448597 0.31931527
0.68406884 0.36747071 0.54200685
0.10944924 0.49313615 0.74084253
0.32642216 0.55688427 0.84416542
0.40982038 0.69985010 0.33440262
0.64479503 0.68668045 0.26720514
0.58540799 0.69929372 0.50243045
0.34109768 0.69174246 0.60445611
position of ions in cartesian coordinates (Angst):
4.66246610 2.44881460 4.85739300
5.31909950 4.81168250 3.72512350
3.23779030 3.67395100 6.80949260
2.71523460 6.23156400 6.00674420
3.28876540 2.40673610 5.76113200
5.89076760 3.38798190 4.30324230
2.55851180 5.12018660 7.21082000
5.43689650 6.45304450 3.68883850
3.32369540 1.14608420 6.55462410
2.10933530 2.44969590 4.84492690
6.54768520 2.64485970 3.19315270
6.84068840 3.67470710 5.42006850
1.09449240 4.93136150 7.40842530
3.26422160 5.56884270 8.44165420
4.09820380 6.99850100 3.34402620
6.44795030 6.86680450 2.67205140
5.85407990 6.99293720 5.02430450
3.41097680 6.91742460 6.04456110
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3637321E+03 (-0.1432530E+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 = 873.87033004
-Hartree energ DENC = -2669.09533769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82184777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00253664
eigenvalues EBANDS = -273.58705899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.73206249 eV
energy without entropy = 363.73459912 energy(sigma->0) = 363.73290803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3608824E+03 (-0.3474074E+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 = 873.87033004
-Hartree energ DENC = -2669.09533769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82184777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00627790
eigenvalues EBANDS = -634.47832209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.84961393 eV
energy without entropy = 2.84333603 energy(sigma->0) = 2.84752129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9837249E+02 (-0.9803890E+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 = 873.87033004
-Hartree energ DENC = -2669.09533769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82184777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02007996
eigenvalues EBANDS = -732.86461791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52287983 eV
energy without entropy = -95.54295979 energy(sigma->0) = -95.52957315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4654902E+01 (-0.4643454E+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 = 873.87033004
-Hartree energ DENC = -2669.09533769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82184777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02561827
eigenvalues EBANDS = -737.52505837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17778198 eV
energy without entropy = -100.20340025 energy(sigma->0) = -100.18632140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9096487E-01 (-0.9092961E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6693455 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01
rms(prec ) = 0.27278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2669.09533769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82184777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519291
eigenvalues EBANDS = -737.61559787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26874684 eV
energy without entropy = -100.29393975 energy(sigma->0) = -100.27714448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8600736E+01 (-0.3094202E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1071327 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2771.98306543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56923453
PAW double counting = 3100.19406950 -3038.60272785
entropy T*S EENTRO = 0.02185371
eigenvalues EBANDS = -631.37285629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66801059 eV
energy without entropy = -91.68986430 energy(sigma->0) = -91.67529516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8106189E+00 (-0.1837641E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0198270 magnetization
Broyden mixing:
rms(total) = 0.48351E+00 rms(broyden)= 0.48345E+00
rms(prec ) = 0.59013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1433 1.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2798.08125995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64719008
PAW double counting = 4718.14911227 -4656.66715032
entropy T*S EENTRO = 0.02072551
eigenvalues EBANDS = -606.43149057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85739174 eV
energy without entropy = -90.87811725 energy(sigma->0) = -90.86430024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809721E+00 (-0.5588160E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0435150 magnetization
Broyden mixing:
rms(total) = 0.16858E+00 rms(broyden)= 0.16856E+00
rms(prec ) = 0.22988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2047 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2812.94063731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87403109
PAW double counting = 5424.28826264 -5362.80597514
entropy T*S EENTRO = 0.02005210
eigenvalues EBANDS = -592.41763424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47641962 eV
energy without entropy = -90.49647172 energy(sigma->0) = -90.48310365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8695909E-01 (-0.1379315E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0467894 magnetization
Broyden mixing:
rms(total) = 0.43379E-01 rms(broyden)= 0.43356E-01
rms(prec ) = 0.86284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.3718 1.1075 1.1075 1.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2829.05488360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91004792
PAW double counting = 5734.70517871 -5673.27923256
entropy T*S EENTRO = 0.01975295
eigenvalues EBANDS = -577.19580518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38946052 eV
energy without entropy = -90.40921347 energy(sigma->0) = -90.39604484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5742451E-02 (-0.4965317E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0356560 magnetization
Broyden mixing:
rms(total) = 0.32882E-01 rms(broyden)= 0.32868E-01
rms(prec ) = 0.55167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.2410 2.2410 0.8950 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2837.91501479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28123583
PAW double counting = 5770.17402341 -5708.76257886
entropy T*S EENTRO = 0.01932650
eigenvalues EBANDS = -568.68619139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38371807 eV
energy without entropy = -90.40304457 energy(sigma->0) = -90.39016024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3280103E-02 (-0.7099839E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0373179 magnetization
Broyden mixing:
rms(total) = 0.15803E-01 rms(broyden)= 0.15802E-01
rms(prec ) = 0.34661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.6703 1.9380 1.0790 1.0790 1.2234 1.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2838.78907738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23315209
PAW double counting = 5721.56807171 -5660.12617117
entropy T*S EENTRO = 0.01934378
eigenvalues EBANDS = -567.79779843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38699817 eV
energy without entropy = -90.40634195 energy(sigma->0) = -90.39344610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3345449E-02 (-0.8409781E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0425131 magnetization
Broyden mixing:
rms(total) = 0.13697E-01 rms(broyden)= 0.13685E-01
rms(prec ) = 0.24440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
2.6355 2.6355 0.9637 1.1357 1.1357 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2841.15069612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29696606
PAW double counting = 5716.11062042 -5654.65283031
entropy T*S EENTRO = 0.01923618
eigenvalues EBANDS = -565.51912109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39034362 eV
energy without entropy = -90.40957980 energy(sigma->0) = -90.39675568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2779091E-02 (-0.1835004E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0413065 magnetization
Broyden mixing:
rms(total) = 0.83537E-02 rms(broyden)= 0.83523E-02
rms(prec ) = 0.15495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
3.3020 2.5840 2.0006 0.9225 1.0817 1.0817 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2842.10481550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28183068
PAW double counting = 5694.33980372 -5632.87875855
entropy T*S EENTRO = 0.01914871
eigenvalues EBANDS = -564.55581301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39312271 eV
energy without entropy = -90.41227143 energy(sigma->0) = -90.39950562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2938797E-02 (-0.1329011E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0398468 magnetization
Broyden mixing:
rms(total) = 0.61632E-02 rms(broyden)= 0.61603E-02
rms(prec ) = 0.97590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
4.3161 2.4333 2.3780 1.1306 1.1306 1.0472 0.8976 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2843.57170778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32011851
PAW double counting = 5706.01233075 -5644.55221186
entropy T*S EENTRO = 0.01904320
eigenvalues EBANDS = -563.12911558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39606151 eV
energy without entropy = -90.41510471 energy(sigma->0) = -90.40240924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2240283E-02 (-0.4310601E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0387114 magnetization
Broyden mixing:
rms(total) = 0.47458E-02 rms(broyden)= 0.47445E-02
rms(prec ) = 0.70010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7612
5.0755 2.6410 2.3888 1.4276 1.0452 1.0452 1.0572 1.0572 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.17131689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33699991
PAW double counting = 5712.00300535 -5650.54606221
entropy T*S EENTRO = 0.01902092
eigenvalues EBANDS = -562.54543011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39830179 eV
energy without entropy = -90.41732271 energy(sigma->0) = -90.40464210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1445968E-02 (-0.6939510E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0406044 magnetization
Broyden mixing:
rms(total) = 0.30814E-02 rms(broyden)= 0.30772E-02
rms(prec ) = 0.44415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
5.9694 2.9589 2.6473 1.7954 1.0129 1.0129 1.1346 1.1346 1.1357 0.9312
0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.10704527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32189165
PAW double counting = 5706.50248131 -5645.04100953
entropy T*S EENTRO = 0.01903053
eigenvalues EBANDS = -562.60057769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39974776 eV
energy without entropy = -90.41877829 energy(sigma->0) = -90.40609127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8657230E-03 (-0.1367227E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0407159 magnetization
Broyden mixing:
rms(total) = 0.23535E-02 rms(broyden)= 0.23532E-02
rms(prec ) = 0.29908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
6.4812 3.0611 2.4530 2.1567 1.0194 1.0194 1.1253 1.1253 1.0106 1.0106
0.8865 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.15840232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32048793
PAW double counting = 5708.10506292 -5646.64364999
entropy T*S EENTRO = 0.01902770
eigenvalues EBANDS = -562.54862095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40061349 eV
energy without entropy = -90.41964118 energy(sigma->0) = -90.40695605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2124164E-03 (-0.6486859E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0404702 magnetization
Broyden mixing:
rms(total) = 0.10068E-02 rms(broyden)= 0.10058E-02
rms(prec ) = 0.13763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8948
6.6786 3.1785 2.3845 2.3845 1.0433 1.0433 1.5187 1.2286 1.2286 1.0827
1.0827 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.11662204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31766963
PAW double counting = 5708.07452457 -5646.61299455
entropy T*S EENTRO = 0.01901470
eigenvalues EBANDS = -562.58789944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40082590 eV
energy without entropy = -90.41984060 energy(sigma->0) = -90.40716413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1985113E-03 (-0.4607756E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0399990 magnetization
Broyden mixing:
rms(total) = 0.73292E-03 rms(broyden)= 0.73201E-03
rms(prec ) = 0.96419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9192
7.1864 3.9816 2.5986 2.3393 1.6436 1.0304 1.0304 1.1287 1.1287 1.0838
1.0838 0.9365 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.13756230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31950955
PAW double counting = 5709.84304249 -5648.38207091
entropy T*S EENTRO = 0.01898882
eigenvalues EBANDS = -562.56841330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40102441 eV
energy without entropy = -90.42001323 energy(sigma->0) = -90.40735402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2272577E-04 (-0.4237974E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0400542 magnetization
Broyden mixing:
rms(total) = 0.53538E-03 rms(broyden)= 0.53533E-03
rms(prec ) = 0.67448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.4130 4.0863 2.5987 2.2726 1.9415 1.1070 1.1070 1.0467 1.0467 1.1309
1.1309 0.9229 0.9229 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.13055706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31894606
PAW double counting = 5709.72717174 -5648.26603002
entropy T*S EENTRO = 0.01899907
eigenvalues EBANDS = -562.57505816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40104714 eV
energy without entropy = -90.42004621 energy(sigma->0) = -90.40738016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3070519E-04 (-0.1068356E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0400257 magnetization
Broyden mixing:
rms(total) = 0.70665E-03 rms(broyden)= 0.70641E-03
rms(prec ) = 0.88563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.6327 4.1937 2.6028 2.1253 2.1253 1.4613 1.0320 1.0320 1.0500 1.0500
1.0600 1.0600 1.0256 1.0256 0.8848 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.13594501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31963116
PAW double counting = 5709.59151105 -5648.13065398
entropy T*S EENTRO = 0.01901087
eigenvalues EBANDS = -562.57011317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40107784 eV
energy without entropy = -90.42008871 energy(sigma->0) = -90.40741480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1806304E-04 (-0.3661725E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0400695 magnetization
Broyden mixing:
rms(total) = 0.36584E-03 rms(broyden)= 0.36579E-03
rms(prec ) = 0.46677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.7362 4.5858 2.7859 2.7859 2.2371 1.6725 0.9985 0.9985 1.0429 1.0429
1.0808 1.0808 1.0136 1.0136 0.8799 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.12360966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31896012
PAW double counting = 5708.81432398 -5647.35333181
entropy T*S EENTRO = 0.01900865
eigenvalues EBANDS = -562.58192842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40109591 eV
energy without entropy = -90.42010456 energy(sigma->0) = -90.40743212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.9490214E-05 (-0.7499630E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0400695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.87033004
-Hartree energ DENC = -2844.11170303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31833837
PAW double counting = 5708.39579632 -5646.93461565
entropy T*S EENTRO = 0.01900497
eigenvalues EBANDS = -562.59340763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40110540 eV
energy without entropy = -90.42011037 energy(sigma->0) = -90.40744039
--------------------------------------------------------------------------------------------------------
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 -79.6704 2 -79.6807 3 -79.6213 4 -79.6672 5 -93.1250
6 -93.1000 7 -92.9709 8 -92.8015 9 -39.6611 10 -39.6357
11 -39.6227 12 -39.5986 13 -39.5617 14 -39.6114 15 -39.7358
16 -39.7376 17 -39.8175 18 -43.9276
E-fermi : -5.7740 XC(G=0): -2.6617 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9983 2.00000
3 -23.6485 2.00000
4 -23.3188 2.00000
5 -14.0515 2.00000
6 -13.3852 2.00000
7 -12.6262 2.00000
8 -11.5796 2.00000
9 -10.5401 2.00000
10 -9.7662 2.00000
11 -9.4291 2.00000
12 -9.3061 2.00000
13 -8.9767 2.00000
14 -8.5886 2.00000
15 -8.4708 2.00000
16 -8.1919 2.00000
17 -7.8863 2.00000
18 -7.6247 2.00000
19 -7.1056 2.00000
20 -6.8570 2.00000
21 -6.7336 2.00000
22 -6.5122 2.00000
23 -6.4258 2.00004
24 -6.1377 2.02747
25 -5.9302 1.97003
26 -0.0357 0.00000
27 0.0714 0.00000
28 0.5369 0.00000
29 0.6171 0.00000
30 0.7073 0.00000
31 1.1303 0.00000
32 1.3963 0.00000
33 1.5184 0.00000
34 1.5715 0.00000
35 1.7256 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1946 2.00000
2 -23.9988 2.00000
3 -23.6489 2.00000
4 -23.3193 2.00000
5 -14.0517 2.00000
6 -13.3855 2.00000
7 -12.6266 2.00000
8 -11.5799 2.00000
9 -10.5396 2.00000
10 -9.7662 2.00000
11 -9.4317 2.00000
12 -9.3064 2.00000
13 -8.9765 2.00000
14 -8.5892 2.00000
15 -8.4706 2.00000
16 -8.1916 2.00000
17 -7.8872 2.00000
18 -7.6253 2.00000
19 -7.1084 2.00000
20 -6.8581 2.00000
21 -6.7346 2.00000
22 -6.5127 2.00000
23 -6.4282 2.00004
24 -6.1316 2.02980
25 -5.9361 1.98544
26 0.0634 0.00000
27 0.0899 0.00000
28 0.5349 0.00000
29 0.6584 0.00000
30 0.7555 0.00000
31 0.8977 0.00000
32 1.2780 0.00000
33 1.4405 0.00000
34 1.6594 0.00000
35 1.7337 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9988 2.00000
3 -23.6489 2.00000
4 -23.3193 2.00000
5 -14.0512 2.00000
6 -13.3852 2.00000
7 -12.6283 2.00000
8 -11.5802 2.00000
9 -10.5372 2.00000
10 -9.7663 2.00000
11 -9.4297 2.00000
12 -9.3095 2.00000
13 -8.9766 2.00000
14 -8.5882 2.00000
15 -8.4733 2.00000
16 -8.1939 2.00000
17 -7.8887 2.00000
18 -7.6240 2.00000
19 -7.1058 2.00000
20 -6.8570 2.00000
21 -6.7326 2.00000
22 -6.5176 2.00000
23 -6.4238 2.00004
24 -6.1382 2.02730
25 -5.9258 1.95752
26 -0.0204 0.00000
27 0.0953 0.00000
28 0.5056 0.00000
29 0.6273 0.00000
30 0.9234 0.00000
31 0.9996 0.00000
32 1.0770 0.00000
33 1.4934 0.00000
34 1.5980 0.00000
35 1.6605 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9989 2.00000
3 -23.6488 2.00000
4 -23.3193 2.00000
5 -14.0518 2.00000
6 -13.3853 2.00000
7 -12.6266 2.00000
8 -11.5802 2.00000
9 -10.5399 2.00000
10 -9.7668 2.00000
11 -9.4301 2.00000
12 -9.3069 2.00000
13 -8.9765 2.00000
14 -8.5885 2.00000
15 -8.4712 2.00000
16 -8.1925 2.00000
17 -7.8872 2.00000
18 -7.6256 2.00000
19 -7.1078 2.00000
20 -6.8551 2.00000
21 -6.7343 2.00000
22 -6.5128 2.00000
23 -6.4276 2.00004
24 -6.1384 2.02719
25 -5.9313 1.97305
26 0.0531 0.00000
27 0.0985 0.00000
28 0.5045 0.00000
29 0.6379 0.00000
30 0.7318 0.00000
31 1.0202 0.00000
32 1.2046 0.00000
33 1.4794 0.00000
34 1.6283 0.00000
35 1.6402 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9988 2.00000
3 -23.6489 2.00000
4 -23.3192 2.00000
5 -14.0512 2.00000
6 -13.3852 2.00000
7 -12.6283 2.00000
8 -11.5800 2.00000
9 -10.5364 2.00000
10 -9.7658 2.00000
11 -9.4317 2.00000
12 -9.3092 2.00000
13 -8.9759 2.00000
14 -8.5882 2.00000
15 -8.4728 2.00000
16 -8.1932 2.00000
17 -7.8890 2.00000
18 -7.6236 2.00000
19 -7.1077 2.00000
20 -6.8576 2.00000
21 -6.7325 2.00000
22 -6.5175 2.00000
23 -6.4256 2.00004
24 -6.1313 2.02993
25 -5.9309 1.97181
26 0.0433 0.00000
27 0.1178 0.00000
28 0.5620 0.00000
29 0.6870 0.00000
30 0.8157 0.00000
31 1.0123 0.00000
32 1.1689 0.00000
33 1.3015 0.00000
34 1.5015 0.00000
35 1.6233 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9988 2.00000
3 -23.6488 2.00000
4 -23.3194 2.00000
5 -14.0513 2.00000
6 -13.3850 2.00000
7 -12.6284 2.00000
8 -11.5803 2.00000
9 -10.5367 2.00000
10 -9.7666 2.00000
11 -9.4301 2.00000
12 -9.3097 2.00000
13 -8.9757 2.00000
14 -8.5876 2.00000
15 -8.4733 2.00000
16 -8.1940 2.00000
17 -7.8891 2.00000
18 -7.6238 2.00000
19 -7.1072 2.00000
20 -6.8547 2.00000
21 -6.7321 2.00000
22 -6.5178 2.00000
23 -6.4253 2.00004
24 -6.1384 2.02721
25 -5.9259 1.95775
26 0.0297 0.00000
27 0.1324 0.00000
28 0.5159 0.00000
29 0.6727 0.00000
30 0.8181 0.00000
31 1.0318 0.00000
32 1.1521 0.00000
33 1.3157 0.00000
34 1.5217 0.00000
35 1.6641 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9988 2.00000
3 -23.6487 2.00000
4 -23.3194 2.00000
5 -14.0518 2.00000
6 -13.3853 2.00000
7 -12.6268 2.00000
8 -11.5800 2.00000
9 -10.5392 2.00000
10 -9.7665 2.00000
11 -9.4320 2.00000
12 -9.3066 2.00000
13 -8.9758 2.00000
14 -8.5883 2.00000
15 -8.4706 2.00000
16 -8.1919 2.00000
17 -7.8875 2.00000
18 -7.6256 2.00000
19 -7.1099 2.00000
20 -6.8557 2.00000
21 -6.7343 2.00000
22 -6.5131 2.00000
23 -6.4293 2.00004
24 -6.1316 2.02979
25 -5.9360 1.98512
26 0.0834 0.00000
27 0.1523 0.00000
28 0.5831 0.00000
29 0.6531 0.00000
30 0.7942 0.00000
31 0.9705 0.00000
32 1.2388 0.00000
33 1.3139 0.00000
34 1.4461 0.00000
35 1.6522 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9984 2.00000
3 -23.6484 2.00000
4 -23.3190 2.00000
5 -14.0511 2.00000
6 -13.3849 2.00000
7 -12.6282 2.00000
8 -11.5798 2.00000
9 -10.5357 2.00000
10 -9.7660 2.00000
11 -9.4318 2.00000
12 -9.3092 2.00000
13 -8.9748 2.00000
14 -8.5871 2.00000
15 -8.4724 2.00000
16 -8.1929 2.00000
17 -7.8890 2.00000
18 -7.6231 2.00000
19 -7.1086 2.00000
20 -6.8547 2.00000
21 -6.7314 2.00000
22 -6.5176 2.00000
23 -6.4263 2.00004
24 -6.1308 2.03013
25 -5.9302 1.97013
26 0.0940 0.00000
27 0.1446 0.00000
28 0.5522 0.00000
29 0.6518 0.00000
30 0.9126 0.00000
31 1.1004 0.00000
32 1.1552 0.00000
33 1.3018 0.00000
34 1.4386 0.00000
35 1.5935 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
13.677 -16.758 -0.043 -0.017 0.007 0.054 0.021 -0.008
-16.758 20.563 0.055 0.021 -0.008 -0.069 -0.027 0.011
-0.043 0.055 -10.249 0.019 -0.041 12.660 -0.025 0.055
-0.017 0.021 0.019 -10.254 0.065 -0.025 12.666 -0.087
0.007 -0.008 -0.041 0.065 -10.333 0.055 -0.087 12.772
0.054 -0.069 12.660 -0.025 0.055 -15.557 0.034 -0.074
0.021 -0.027 -0.025 12.666 -0.087 0.034 -15.566 0.117
-0.008 0.011 0.055 -0.087 12.772 -0.074 0.117 -15.708
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.149 0.056 -0.022 0.060 0.023 -0.009
0.572 0.139 0.140 0.053 -0.021 0.027 0.011 -0.004
0.149 0.140 2.276 -0.037 0.082 0.285 -0.026 0.056
0.056 0.053 -0.037 2.297 -0.130 -0.026 0.293 -0.090
-0.022 -0.021 0.082 -0.130 2.441 0.056 -0.090 0.399
0.060 0.027 0.285 -0.026 0.056 0.040 -0.007 0.016
0.023 0.011 -0.026 0.293 -0.090 -0.007 0.044 -0.025
-0.009 -0.004 0.056 -0.090 0.399 0.016 -0.025 0.074
------------------------ 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 -32.69828 987.08394 -80.51742 -26.45624 -110.41126 -592.66230
Hartree 723.54229 1398.25521 722.33699 -49.01438 -66.15491 -430.93580
E(xc) -204.16967 -203.35114 -204.33484 0.15549 -0.08165 -0.27665
Local -1273.16685 -2934.26968 -1236.50360 86.81576 172.55415 1012.95040
n-local 17.01254 16.75318 15.84123 0.44677 -0.46130 -0.34263
augment 7.35539 6.20323 8.19266 -0.76695 0.20533 0.36799
Kinetic 750.96267 718.51102 764.41564 -11.47991 4.04747 10.87076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6288492 -3.2811933 -3.0362938 -0.2994568 -0.3021587 -0.0282186
in kB -5.8140599 -5.2570534 -4.8646812 -0.4797829 -0.4841118 -0.0452111
external PRESSURE = -5.3119315 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.178E+03 0.533E+02 0.447E+02 -.196E+03 -.601E+02 -.275E+01 0.176E+02 0.677E+01 -.137E-03 -.362E-04 0.392E-03
-.258E+02 -.401E+02 0.130E+03 0.121E+02 0.355E+02 -.141E+03 0.138E+02 0.452E+01 0.109E+02 0.863E-03 0.493E-03 0.235E-03
0.162E+02 0.599E+02 -.151E+03 -.402E+01 -.630E+02 0.164E+03 -.122E+02 0.308E+01 -.131E+02 -.310E-03 -.311E-03 0.698E-04
0.104E+03 -.143E+03 0.489E+02 -.130E+03 0.137E+03 -.743E+02 0.262E+02 0.581E+01 0.253E+02 -.556E-03 0.388E-03 0.241E-03
0.106E+03 0.139E+03 -.475E+01 -.109E+03 -.141E+03 0.452E+01 0.272E+01 0.234E+01 0.253E+00 -.725E-03 -.430E-03 0.417E-03
-.161E+03 0.606E+02 0.305E+02 0.164E+03 -.611E+02 -.303E+02 -.379E+01 0.461E+00 -.149E+00 0.111E-02 -.874E-03 0.374E-03
0.875E+02 -.427E+02 -.143E+03 -.889E+02 0.445E+02 0.146E+03 0.138E+01 -.196E+01 -.257E+01 -.246E-03 0.661E-03 -.191E-03
-.415E+02 -.144E+03 0.471E+02 0.415E+02 0.147E+03 -.474E+02 0.261E-01 -.328E+01 0.303E+00 0.110E-03 0.158E-02 -.449E-05
0.763E+01 0.436E+02 -.249E+02 -.756E+01 -.462E+02 0.265E+02 -.790E-01 0.267E+01 -.169E+01 -.755E-04 -.574E-04 0.294E-04
0.442E+02 0.152E+02 0.270E+02 -.466E+02 -.151E+02 -.289E+02 0.247E+01 -.870E-01 0.193E+01 -.329E-04 -.449E-04 0.955E-04
-.316E+02 0.265E+02 0.352E+02 0.329E+02 -.280E+02 -.376E+02 -.140E+01 0.159E+01 0.238E+01 0.692E-04 -.715E-04 -.172E-04
-.438E+02 -.141E-01 -.283E+02 0.458E+02 0.573E+00 0.307E+02 -.198E+01 -.592E+00 -.234E+01 0.769E-04 -.184E-04 0.448E-04
0.485E+02 0.279E+00 -.192E+02 -.515E+02 -.677E+00 0.196E+02 0.312E+01 0.382E+00 -.423E+00 0.188E-05 0.233E-04 0.663E-05
-.107E+02 -.175E+02 -.460E+02 0.121E+02 0.185E+02 0.487E+02 -.150E+01 -.924E+00 -.262E+01 -.321E-04 0.506E-04 0.835E-05
0.260E+02 -.279E+02 0.227E+02 -.289E+02 0.291E+02 -.234E+02 0.287E+01 -.113E+01 0.732E+00 0.513E-04 0.782E-04 0.210E-04
-.284E+02 -.217E+02 0.293E+02 0.305E+02 0.225E+02 -.314E+02 -.210E+01 -.862E+00 0.212E+01 -.273E-04 0.714E-04 0.981E-05
-.226E+02 -.286E+02 -.244E+02 0.235E+02 0.297E+02 0.271E+02 -.887E+00 -.110E+01 -.267E+01 -.238E-04 0.740E-04 -.148E-04
-.528E+02 -.806E+02 -.663E+01 0.582E+02 0.861E+02 0.677E+01 -.565E+01 -.579E+01 -.105E+00 -.362E-03 -.248E-03 0.208E-04
-----------------------------------------------------------------------------------------------
-.202E+02 -.228E+02 -.251E+02 -.711E-14 0.568E-13 0.444E-13 0.202E+02 0.228E+02 0.251E+02 -.242E-03 0.133E-02 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66247 2.44881 4.85739 -0.024826 0.066535 0.002499
5.31910 4.81168 3.72512 0.025470 -0.026714 -0.015974
3.23779 3.67395 6.80949 -0.025488 -0.081620 -0.108749
2.71523 6.23156 6.00674 0.222546 0.463563 -0.154281
3.28877 2.40674 5.76113 0.033476 0.061007 0.019255
5.89077 3.38798 4.30324 0.052274 -0.059499 0.042030
2.55851 5.12019 7.21082 -0.002172 -0.153232 0.172365
5.43690 6.45304 3.68884 -0.011982 -0.004168 -0.027983
3.32370 1.14608 6.55462 -0.008936 0.047782 -0.026414
2.10934 2.44970 4.84493 0.054829 -0.001008 0.045572
6.54769 2.64486 3.19315 -0.039232 0.014256 0.044494
6.84069 3.67471 5.42007 -0.021201 -0.032214 -0.019991
1.09449 4.93136 7.40843 0.063549 -0.015801 -0.014206
3.26422 5.56884 8.44165 -0.029186 0.042577 0.033029
4.09820 6.99850 3.34403 -0.017008 0.062230 -0.042550
6.44795 6.86680 2.67205 -0.011764 0.011273 0.011589
5.85408 6.99294 5.02430 -0.016342 -0.040564 0.001016
3.41098 6.91742 6.04456 -0.244008 -0.354403 0.038300
-----------------------------------------------------------------------------------
total drift: -0.007566 -0.003405 0.001503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4011053974 eV
energy without entropy= -90.4201103705 energy(sigma->0) = -90.40744039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.234 2.976 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.243 2.948 0.010 4.201
5 0.670 0.952 0.303 1.926
6 0.670 0.956 0.308 1.934
7 0.674 0.963 0.302 1.939
8 0.687 0.979 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.805
User time (sec): 160.461
System time (sec): 1.344
Elapsed time (sec): 162.122
Maximum memory used (kb): 894480.
Average memory used (kb): N/A
Minor page faults: 143640
Major page faults: 0
Voluntary context switches: 4981