./iterations/neb0_image07_iter7_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 2024.09.29 20:46:45
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 0.224 0.488- 6 1.62 5 1.64
2 0.563 0.457 0.387- 8 1.66 6 1.68
3 0.330 0.358 0.673- 5 1.64 7 1.66
4 0.349 0.610 0.555- 7 1.74 8 1.96
5 0.333 0.224 0.578- 9 1.47 10 1.48 1 1.64 3 1.64
6 0.604 0.304 0.442- 11 1.48 12 1.49 1 1.62 2 1.68
7 0.285 0.518 0.688- 14 1.50 13 1.51 3 1.66 4 1.74
8 0.506 0.605 0.437- 17 1.46 16 1.63 2 1.66 4 1.96
9 0.336 0.111 0.672- 5 1.47
10 0.217 0.223 0.487- 5 1.48
11 0.664 0.233 0.327- 6 1.48
12 0.699 0.319 0.555- 6 1.49
13 0.134 0.518 0.689- 7 1.51
14 0.345 0.560 0.820- 7 1.50
15 0.336 0.831 0.408-
16 0.526 0.687 0.299- 8 1.63
17 0.596 0.674 0.528- 8 1.46
18 0.319 0.817 0.498-
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)
0.470627980 0.224183190 0.488367740
0.562828940 0.456983070 0.387368830
0.329797200 0.358103390 0.672670320
0.348757170 0.609610100 0.554729650
0.333140130 0.224043620 0.577824800
0.603659930 0.303943910 0.441892280
0.285058870 0.517561250 0.688456090
0.505580190 0.604542430 0.437206930
0.335660740 0.111332240 0.671788180
0.216766680 0.223150130 0.486955050
0.663526180 0.232810220 0.326756860
0.698564460 0.319023310 0.555169780
0.133909310 0.518484790 0.689074100
0.344692560 0.559995440 0.819502060
0.335880440 0.831036310 0.408396020
0.525937900 0.687210600 0.298553240
0.596482820 0.674000790 0.527892150
0.319214660 0.816503160 0.498453940
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)
0.47062798 0.22418319 0.48836774
0.56282894 0.45698307 0.38736883
0.32979720 0.35810339 0.67267032
0.34875717 0.60961010 0.55472965
0.33314013 0.22404362 0.57782480
0.60365993 0.30394391 0.44189228
0.28505887 0.51756125 0.68845609
0.50558019 0.60454243 0.43720693
0.33566074 0.11133224 0.67178818
0.21676668 0.22315013 0.48695505
0.66352618 0.23281022 0.32675686
0.69856446 0.31902331 0.55516978
0.13390931 0.51848479 0.68907410
0.34469256 0.55999544 0.81950206
0.33588044 0.83103631 0.40839602
0.52593790 0.68721060 0.29855324
0.59648282 0.67400079 0.52789215
0.31921466 0.81650316 0.49845394
position of ions in cartesian coordinates (Angst):
4.70627980 2.24183190 4.88367740
5.62828940 4.56983070 3.87368830
3.29797200 3.58103390 6.72670320
3.48757170 6.09610100 5.54729650
3.33140130 2.24043620 5.77824800
6.03659930 3.03943910 4.41892280
2.85058870 5.17561250 6.88456090
5.05580190 6.04542430 4.37206930
3.35660740 1.11332240 6.71788180
2.16766680 2.23150130 4.86955050
6.63526180 2.32810220 3.26756860
6.98564460 3.19023310 5.55169780
1.33909310 5.18484790 6.89074100
3.44692560 5.59995440 8.19502060
3.35880440 8.31036310 4.08396020
5.25937900 6.87210600 2.98553240
5.96482820 6.74000790 5.27892150
3.19214660 8.16503160 4.98453940
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1344
Maximum index for augmentation-charges 4058 (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) : 0.3627735E+03 (-0.1419925E+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 = 963.09195974
-Hartree energ DENC = -2772.97620651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16444394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00360783
eigenvalues EBANDS = -259.22791323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.77349409 eV
energy without entropy = 362.77710192 energy(sigma->0) = 362.77469670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3600156E+03 (-0.3479337E+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 = 963.09195974
-Hartree energ DENC = -2772.97620651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16444394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00403365
eigenvalues EBANDS = -619.25112027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.75792853 eV
energy without entropy = 2.75389488 energy(sigma->0) = 2.75658398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9708659E+02 (-0.9665612E+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 = 963.09195974
-Hartree energ DENC = -2772.97620651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16444394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01281165
eigenvalues EBANDS = -716.34648383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.32865702 eV
energy without entropy = -94.34146868 energy(sigma->0) = -94.33292757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4401574E+01 (-0.4383881E+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 = 963.09195974
-Hartree energ DENC = -2772.97620651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16444394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01165288
eigenvalues EBANDS = -720.74689913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73023109 eV
energy without entropy = -98.74188398 energy(sigma->0) = -98.73411539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9296212E-01 (-0.9290842E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6567038 magnetization
Broyden mixing:
rms(total) = 0.21581E+01 rms(broyden)= 0.21572E+01
rms(prec ) = 0.26767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2772.97620651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16444394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01164792
eigenvalues EBANDS = -720.83985629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82319321 eV
energy without entropy = -98.83484114 energy(sigma->0) = -98.82707585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8378858E+01 (-0.3142278E+01)
number of electron 50.0000032 magnetization
augmentation part 2.0498358 magnetization
Broyden mixing:
rms(total) = 0.11286E+01 rms(broyden)= 0.11282E+01
rms(prec ) = 0.12588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2872.81033087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.77727897
PAW double counting = 2990.48038335 -2928.74668483
entropy T*S EENTRO = 0.01226673
eigenvalues EBANDS = -617.88435963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44433535 eV
energy without entropy = -90.45660208 energy(sigma->0) = -90.44842426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7477753E+00 (-0.1613705E+00)
number of electron 50.0000031 magnetization
augmentation part 1.9834458 magnetization
Broyden mixing:
rms(total) = 0.48284E+00 rms(broyden)= 0.48278E+00
rms(prec ) = 0.58994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
1.0802 1.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2892.63054341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.45229993
PAW double counting = 4369.73068347 -4308.00662420
entropy T*S EENTRO = 0.01235272
eigenvalues EBANDS = -598.98183951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69656006 eV
energy without entropy = -89.70891278 energy(sigma->0) = -89.70067764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3691054E+00 (-0.6418971E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0057321 magnetization
Broyden mixing:
rms(total) = 0.16974E+00 rms(broyden)= 0.16972E+00
rms(prec ) = 0.23205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
2.1410 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2908.12122354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70957207
PAW double counting = 5042.96739219 -4981.22414267
entropy T*S EENTRO = 0.01204901
eigenvalues EBANDS = -584.39821262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32745464 eV
energy without entropy = -89.33950365 energy(sigma->0) = -89.33147097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8738731E-01 (-0.1496185E-01)
number of electron 50.0000032 magnetization
augmentation part 1.9985987 magnetization
Broyden mixing:
rms(total) = 0.50925E-01 rms(broyden)= 0.50902E-01
rms(prec ) = 0.91663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.2778 1.2752 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2924.21409739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70495810
PAW double counting = 5288.70749859 -5227.01989631
entropy T*S EENTRO = 0.01187511
eigenvalues EBANDS = -569.15751637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24006732 eV
energy without entropy = -89.25194244 energy(sigma->0) = -89.24402569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9201976E-02 (-0.1820732E-02)
number of electron 50.0000032 magnetization
augmentation part 1.9964784 magnetization
Broyden mixing:
rms(total) = 0.29175E-01 rms(broyden)= 0.29169E-01
rms(prec ) = 0.61828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1529 2.1139 1.0623 1.0623 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2929.43873908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91792119
PAW double counting = 5299.09099271 -5237.40396091
entropy T*S EENTRO = 0.01204396
eigenvalues EBANDS = -564.13623415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23086535 eV
energy without entropy = -89.24290931 energy(sigma->0) = -89.23488000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4168208E-03 (-0.1393976E-02)
number of electron 50.0000032 magnetization
augmentation part 1.9989012 magnetization
Broyden mixing:
rms(total) = 0.17493E-01 rms(broyden)= 0.17484E-01
rms(prec ) = 0.39470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.4198 2.1808 1.0174 1.0174 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2933.69189030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01936288
PAW double counting = 5267.41308853 -5205.70938961
entropy T*S EENTRO = 0.01227195
eigenvalues EBANDS = -560.00183655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23128217 eV
energy without entropy = -89.24355411 energy(sigma->0) = -89.23537282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2275067E-02 (-0.3488818E-03)
number of electron 50.0000032 magnetization
augmentation part 1.9961992 magnetization
Broyden mixing:
rms(total) = 0.10451E-01 rms(broyden)= 0.10448E-01
rms(prec ) = 0.26477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.6421 2.5893 0.9548 1.1654 1.1654 1.0269 1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2936.12503353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08280824
PAW double counting = 5260.72239001 -5199.01326496
entropy T*S EENTRO = 0.01215486
eigenvalues EBANDS = -557.63972279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23355723 eV
energy without entropy = -89.24571210 energy(sigma->0) = -89.23760886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4226545E-02 (-0.3110311E-03)
number of electron 50.0000032 magnetization
augmentation part 1.9994180 magnetization
Broyden mixing:
rms(total) = 0.10086E-01 rms(broyden)= 0.10082E-01
rms(prec ) = 0.17396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
3.3558 2.6301 2.0090 0.9186 1.0695 1.0695 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2938.04669628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09054516
PAW double counting = 5240.08910075 -5178.36241208
entropy T*S EENTRO = 0.01214137
eigenvalues EBANDS = -555.74757363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23778378 eV
energy without entropy = -89.24992515 energy(sigma->0) = -89.24183091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3312251E-02 (-0.1365731E-03)
number of electron 50.0000032 magnetization
augmentation part 1.9966747 magnetization
Broyden mixing:
rms(total) = 0.48284E-02 rms(broyden)= 0.48254E-02
rms(prec ) = 0.88292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
4.6192 2.6542 2.1024 1.2645 0.9162 1.0549 1.0549 1.0406 1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2939.71826870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13132113
PAW double counting = 5250.02469462 -5188.30096546
entropy T*S EENTRO = 0.01217580
eigenvalues EBANDS = -554.11716436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24109603 eV
energy without entropy = -89.25327183 energy(sigma->0) = -89.24515463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2611577E-02 (-0.9036130E-04)
number of electron 50.0000032 magnetization
augmentation part 1.9967381 magnetization
Broyden mixing:
rms(total) = 0.47491E-02 rms(broyden)= 0.47463E-02
rms(prec ) = 0.68394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
5.2714 2.6897 2.3021 1.4200 0.9972 0.9972 0.9354 1.0014 1.0199 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.11236231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12650901
PAW double counting = 5248.68252151 -5186.95878470
entropy T*S EENTRO = 0.01224538
eigenvalues EBANDS = -553.72094743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24370761 eV
energy without entropy = -89.25595299 energy(sigma->0) = -89.24778940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1327753E-02 (-0.3135192E-04)
number of electron 50.0000032 magnetization
augmentation part 1.9974513 magnetization
Broyden mixing:
rms(total) = 0.32305E-02 rms(broyden)= 0.32293E-02
rms(prec ) = 0.46189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
5.6871 2.5376 2.5376 1.4699 1.0811 1.0811 0.9621 0.9621 1.0270 1.0270
0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.15685314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12285310
PAW double counting = 5248.57658639 -5186.85216687
entropy T*S EENTRO = 0.01222769
eigenvalues EBANDS = -553.67479346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24503536 eV
energy without entropy = -89.25726305 energy(sigma->0) = -89.24911126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6847843E-03 (-0.3102085E-04)
number of electron 50.0000032 magnetization
augmentation part 1.9975171 magnetization
Broyden mixing:
rms(total) = 0.25036E-02 rms(broyden)= 0.25014E-02
rms(prec ) = 0.35288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
6.5009 2.8325 2.4497 1.8841 1.1323 0.9218 1.0627 1.0627 0.9876 0.9876
0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.17510463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12183637
PAW double counting = 5249.05171048 -5187.32743638
entropy T*S EENTRO = 0.01219457
eigenvalues EBANDS = -553.65603148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24572015 eV
energy without entropy = -89.25791471 energy(sigma->0) = -89.24978500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.5122465E-03 (-0.8785885E-05)
number of electron 50.0000032 magnetization
augmentation part 1.9975902 magnetization
Broyden mixing:
rms(total) = 0.13062E-02 rms(broyden)= 0.13054E-02
rms(prec ) = 0.18751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.1125 3.3608 2.5807 2.1622 1.4565 1.0354 1.0354 0.8960 0.8960 0.9816
0.9816 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.11501474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11656233
PAW double counting = 5247.69611076 -5185.97164759
entropy T*S EENTRO = 0.01220111
eigenvalues EBANDS = -553.71155520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24623239 eV
energy without entropy = -89.25843350 energy(sigma->0) = -89.25029943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3187722E-03 (-0.5981868E-05)
number of electron 50.0000032 magnetization
augmentation part 1.9974186 magnetization
Broyden mixing:
rms(total) = 0.60365E-03 rms(broyden)= 0.60258E-03
rms(prec ) = 0.83291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
7.2652 3.7990 2.4774 2.4774 1.6486 0.9170 0.9170 1.0307 1.0307 1.0270
1.0270 1.0391 0.9157 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.12962342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11674502
PAW double counting = 5248.51053982 -5186.78619395
entropy T*S EENTRO = 0.01221180
eigenvalues EBANDS = -553.69734136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24655116 eV
energy without entropy = -89.25876296 energy(sigma->0) = -89.25062176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1000986E-03 (-0.9439224E-06)
number of electron 50.0000032 magnetization
augmentation part 1.9973889 magnetization
Broyden mixing:
rms(total) = 0.39355E-03 rms(broyden)= 0.39338E-03
rms(prec ) = 0.54261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.6949 4.3894 2.6480 2.5456 1.9342 1.4557 0.9446 0.9446 1.0074 1.0074
1.0389 1.0389 0.9764 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.12563078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11672739
PAW double counting = 5248.86548941 -5187.14116996
entropy T*S EENTRO = 0.01221417
eigenvalues EBANDS = -553.70139242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24665126 eV
energy without entropy = -89.25886543 energy(sigma->0) = -89.25072265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.4947773E-04 (-0.8218324E-06)
number of electron 50.0000032 magnetization
augmentation part 1.9973176 magnetization
Broyden mixing:
rms(total) = 0.25819E-03 rms(broyden)= 0.25796E-03
rms(prec ) = 0.33306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.8377 4.6595 2.6969 2.5266 2.0979 1.7150 0.9476 0.9476 1.0090 1.0090
1.0783 1.0783 1.0306 1.0306 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.12723101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11715030
PAW double counting = 5248.90306607 -5187.17880368
entropy T*S EENTRO = 0.01221096
eigenvalues EBANDS = -553.70020432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24670074 eV
energy without entropy = -89.25891170 energy(sigma->0) = -89.25077106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1279659E-04 (-0.3935284E-06)
number of electron 50.0000032 magnetization
augmentation part 1.9973684 magnetization
Broyden mixing:
rms(total) = 0.20574E-03 rms(broyden)= 0.20563E-03
rms(prec ) = 0.25720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.8451 4.7690 2.7060 2.7060 2.2199 1.7233 0.9526 0.9526 1.0010 1.0010
1.1168 1.1168 1.0660 1.0660 0.9016 0.9016 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.11813429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11673148
PAW double counting = 5248.57525733 -5186.85084926
entropy T*S EENTRO = 0.01220780
eigenvalues EBANDS = -553.70903754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24671354 eV
energy without entropy = -89.25892134 energy(sigma->0) = -89.25078280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.3431357E-05 (-0.1031049E-06)
number of electron 50.0000032 magnetization
augmentation part 1.9973684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 963.09195974
-Hartree energ DENC = -2940.11739910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11670403
PAW double counting = 5248.42311857 -5186.69870632
entropy T*S EENTRO = 0.01220834
eigenvalues EBANDS = -553.70975343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24671697 eV
energy without entropy = -89.25892531 energy(sigma->0) = -89.25078641
--------------------------------------------------------------------------------------------------------
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 -79.8195 2 -79.9488 3 -79.4927 4 -78.9001 5 -93.0699
6 -93.2641 7 -93.1830 8 -93.8933 9 -39.6999 10 -39.7535
11 -39.8377 12 -39.8088 13 -39.6967 14 -39.6770 15 -39.4373
16 -39.7123 17 -39.8920 18 -39.6050
E-fermi : -5.4448 XC(G=0): -2.6403 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2606 2.00000
2 -23.7464 2.00000
3 -23.4023 2.00000
4 -22.0192 2.00000
5 -14.1424 2.00000
6 -13.0537 2.00000
7 -12.5276 2.00000
8 -10.6037 2.00000
9 -10.3564 2.00000
10 -9.5694 2.00000
11 -9.3393 2.00000
12 -9.0926 2.00000
13 -8.9214 2.00000
14 -8.5368 2.00000
15 -8.4043 2.00000
16 -8.1703 2.00000
17 -7.9941 2.00000
18 -7.5474 2.00000
19 -7.3838 2.00000
20 -6.8942 2.00000
21 -6.8157 2.00000
22 -6.3117 2.00000
23 -6.1875 2.00000
24 -5.9499 2.00206
25 -5.6089 1.99017
26 -1.0027 -0.00000
27 0.0665 0.00000
28 0.4357 0.00000
29 0.5218 0.00000
30 0.6013 0.00000
31 0.9834 0.00000
32 1.2260 0.00000
33 1.3537 0.00000
34 1.4668 0.00000
35 1.6521 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2610 2.00000
2 -23.7469 2.00000
3 -23.4028 2.00000
4 -22.0197 2.00000
5 -14.1427 2.00000
6 -13.0539 2.00000
7 -12.5281 2.00000
8 -10.6044 2.00000
9 -10.3544 2.00000
10 -9.5717 2.00000
11 -9.3406 2.00000
12 -9.0924 2.00000
13 -8.9220 2.00000
14 -8.5363 2.00000
15 -8.4052 2.00000
16 -8.1710 2.00000
17 -7.9950 2.00000
18 -7.5481 2.00000
19 -7.3847 2.00000
20 -6.8963 2.00000
21 -6.8168 2.00000
22 -6.3110 2.00000
23 -6.1863 2.00000
24 -5.9517 2.00198
25 -5.6129 1.99940
26 -0.9992 -0.00000
27 0.1853 0.00000
28 0.4140 0.00000
29 0.5972 0.00000
30 0.6538 0.00000
31 0.8660 0.00000
32 1.0197 0.00000
33 1.2565 0.00000
34 1.5301 0.00000
35 1.6795 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2611 2.00000
2 -23.7468 2.00000
3 -23.4029 2.00000
4 -22.0197 2.00000
5 -14.1420 2.00000
6 -13.0541 2.00000
7 -12.5299 2.00000
8 -10.6012 2.00000
9 -10.3529 2.00000
10 -9.5587 2.00000
11 -9.3364 2.00000
12 -9.1221 2.00000
13 -8.9202 2.00000
14 -8.5750 2.00000
15 -8.4053 2.00000
16 -8.1126 2.00000
17 -8.0153 2.00000
18 -7.5320 2.00000
19 -7.3739 2.00000
20 -6.8916 2.00000
21 -6.8215 2.00000
22 -6.3219 2.00000
23 -6.1758 2.00000
24 -5.9759 2.00113
25 -5.6097 1.99201
26 -0.9710 -0.00000
27 0.1063 0.00000
28 0.4195 0.00000
29 0.4811 0.00000
30 0.9354 0.00000
31 0.9767 0.00000
32 1.0691 0.00000
33 1.2199 0.00000
34 1.4085 0.00000
35 1.5049 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2611 2.00000
2 -23.7469 2.00000
3 -23.4028 2.00000
4 -22.0197 2.00000
5 -14.1427 2.00000
6 -13.0539 2.00000
7 -12.5279 2.00000
8 -10.6042 2.00000
9 -10.3564 2.00000
10 -9.5698 2.00000
11 -9.3399 2.00000
12 -9.0924 2.00000
13 -8.9226 2.00000
14 -8.5376 2.00000
15 -8.4035 2.00000
16 -8.1711 2.00000
17 -7.9960 2.00000
18 -7.5482 2.00000
19 -7.3853 2.00000
20 -6.8936 2.00000
21 -6.8158 2.00000
22 -6.3119 2.00000
23 -6.1880 2.00000
24 -5.9508 2.00202
25 -5.6124 1.99831
26 -1.0016 -0.00000
27 0.2142 0.00000
28 0.4065 0.00000
29 0.5084 0.00000
30 0.6856 0.00000
31 0.7298 0.00000
32 1.1628 0.00000
33 1.3260 0.00000
34 1.5275 0.00000
35 1.6100 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2611 2.00000
2 -23.7469 2.00000
3 -23.4027 2.00000
4 -22.0197 2.00000
5 -14.1420 2.00000
6 -13.0542 2.00000
7 -12.5300 2.00000
8 -10.6013 2.00000
9 -10.3505 2.00000
10 -9.5606 2.00000
11 -9.3373 2.00000
12 -9.1214 2.00000
13 -8.9205 2.00000
14 -8.5739 2.00000
15 -8.4055 2.00000
16 -8.1128 2.00000
17 -8.0154 2.00000
18 -7.5320 2.00000
19 -7.3738 2.00000
20 -6.8930 2.00000
21 -6.8216 2.00000
22 -6.3204 2.00000
23 -6.1741 2.00000
24 -5.9769 2.00110
25 -5.6131 1.99971
26 -0.9673 -0.00000
27 0.2052 0.00000
28 0.4804 0.00000
29 0.5733 0.00000
30 0.8648 0.00000
31 0.9249 0.00000
32 0.9943 0.00000
33 1.1495 0.00000
34 1.3472 0.00000
35 1.4739 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2610 2.00000
2 -23.7469 2.00000
3 -23.4028 2.00000
4 -22.0197 2.00000
5 -14.1420 2.00000
6 -13.0540 2.00000
7 -12.5299 2.00000
8 -10.6012 2.00000
9 -10.3527 2.00000
10 -9.5587 2.00000
11 -9.3365 2.00000
12 -9.1213 2.00000
13 -8.9212 2.00000
14 -8.5752 2.00000
15 -8.4039 2.00000
16 -8.1127 2.00000
17 -8.0167 2.00000
18 -7.5323 2.00000
19 -7.3745 2.00000
20 -6.8902 2.00000
21 -6.8207 2.00000
22 -6.3213 2.00000
23 -6.1754 2.00000
24 -5.9757 2.00113
25 -5.6124 1.99819
26 -0.9737 -0.00000
27 0.2216 0.00000
28 0.3995 0.00000
29 0.5869 0.00000
30 0.7998 0.00000
31 0.9865 0.00000
32 1.0284 0.00000
33 1.2640 0.00000
34 1.3068 0.00000
35 1.3741 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2610 2.00000
2 -23.7469 2.00000
3 -23.4028 2.00000
4 -22.0197 2.00000
5 -14.1427 2.00000
6 -13.0539 2.00000
7 -12.5281 2.00000
8 -10.6044 2.00000
9 -10.3541 2.00000
10 -9.5717 2.00000
11 -9.3406 2.00000
12 -9.0917 2.00000
13 -8.9227 2.00000
14 -8.5366 2.00000
15 -8.4037 2.00000
16 -8.1712 2.00000
17 -7.9962 2.00000
18 -7.5483 2.00000
19 -7.3853 2.00000
20 -6.8950 2.00000
21 -6.8161 2.00000
22 -6.3102 2.00000
23 -6.1861 2.00000
24 -5.9516 2.00199
25 -5.6159 2.00575
26 -1.0022 -0.00000
27 0.2563 0.00000
28 0.4441 0.00000
29 0.5763 0.00000
30 0.7282 0.00000
31 0.8623 0.00000
32 1.0801 0.00000
33 1.2616 0.00000
34 1.4204 0.00000
35 1.4800 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2606 2.00000
2 -23.7465 2.00000
3 -23.4024 2.00000
4 -22.0193 2.00000
5 -14.1419 2.00000
6 -13.0538 2.00000
7 -12.5299 2.00000
8 -10.6010 2.00000
9 -10.3501 2.00000
10 -9.5603 2.00000
11 -9.3369 2.00000
12 -9.1203 2.00000
13 -8.9210 2.00000
14 -8.5737 2.00000
15 -8.4038 2.00000
16 -8.1127 2.00000
17 -8.0166 2.00000
18 -7.5318 2.00000
19 -7.3739 2.00000
20 -6.8913 2.00000
21 -6.8204 2.00000
22 -6.3191 2.00000
23 -6.1730 2.00000
24 -5.9762 2.00112
25 -5.6150 2.00392
26 -0.9730 -0.00000
27 0.2954 0.00000
28 0.5138 0.00000
29 0.5229 0.00000
30 0.8596 0.00000
31 0.9816 0.00000
32 1.0770 0.00000
33 1.1853 0.00000
34 1.3113 0.00000
35 1.5074 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
13.701 -16.788 -0.039 -0.019 -0.002 0.050 0.024 0.002
-16.788 20.602 0.050 0.025 0.002 -0.063 -0.031 -0.003
-0.039 0.050 -10.270 0.014 -0.039 12.689 -0.018 0.052
-0.019 0.025 0.014 -10.276 0.064 -0.018 12.697 -0.086
-0.002 0.002 -0.039 0.064 -10.374 0.052 -0.086 12.829
0.050 -0.063 12.689 -0.018 0.052 -15.598 0.025 -0.070
0.024 -0.031 -0.018 12.697 -0.086 0.025 -15.609 0.116
0.002 -0.003 0.052 -0.086 12.829 -0.070 0.116 -15.785
total augmentation occupancy for first ion, spin component: 1
3.036 0.587 0.142 0.065 0.007 0.057 0.027 0.002
0.587 0.143 0.127 0.062 0.004 0.026 0.012 0.001
0.142 0.127 2.273 -0.028 0.079 0.279 -0.019 0.052
0.065 0.062 -0.028 2.310 -0.131 -0.018 0.293 -0.088
0.007 0.004 0.079 -0.131 2.487 0.052 -0.088 0.421
0.057 0.026 0.279 -0.018 0.052 0.038 -0.005 0.015
0.027 0.012 -0.019 0.293 -0.088 -0.005 0.043 -0.025
0.002 0.001 0.052 -0.088 0.421 0.015 -0.025 0.080
------------------------ 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 11.81225 1166.94218 -215.66456 -92.74815 -40.88939 -693.53263
Hartree 737.05584 1623.14120 579.92919 -60.34654 -40.85034 -462.48491
E(xc) -202.64129 -201.97295 -202.63138 -0.17718 -0.18504 -0.73319
Local -1327.56748 -3349.54949 -950.89847 148.80586 82.20232 1135.71809
n-local 15.15281 14.69894 16.93569 0.95532 2.20269 1.00325
augment 7.29024 6.72773 7.26019 0.19533 -0.25269 0.86286
Kinetic 742.98093 728.01264 743.72759 3.08227 -0.25790 26.31418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3836595 -4.4667031 -13.8086881 -0.2330951 1.9696419 7.1476471
in kB -13.4321092 -7.1564504 -22.1239670 -0.3734597 3.1557155 11.4517981
external PRESSURE = -14.2375089 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.181E+03 0.604E+02 0.288E+02 -.198E+03 -.684E+02 0.403E+00 0.158E+02 0.794E+01 0.867E-04 0.951E-04 0.259E-03
-.103E+03 -.446E+02 0.161E+03 0.107E+03 0.449E+02 -.182E+03 -.496E+01 -.852E-01 0.216E+02 0.182E-03 0.137E-03 -.101E-03
0.542E+02 0.505E+02 -.173E+03 -.465E+02 -.541E+02 0.189E+03 -.791E+01 0.395E+01 -.160E+02 -.353E-03 -.136E-03 -.233E-03
0.730E+02 -.146E+03 0.148E+02 -.797E+02 0.163E+03 -.227E+02 0.823E+01 -.185E+02 0.729E+01 0.693E-04 0.408E-03 0.186E-03
0.115E+03 0.140E+03 -.129E+02 -.118E+03 -.141E+03 0.140E+02 0.287E+01 0.215E+01 -.775E+00 -.669E-03 -.635E-03 0.867E-04
-.168E+03 0.693E+02 0.337E+02 0.171E+03 -.712E+02 -.331E+02 -.279E+01 0.251E+01 -.899E+00 0.592E-03 0.431E-03 -.159E-03
0.100E+03 -.835E+02 -.125E+03 -.102E+03 0.825E+02 0.128E+03 0.242E+01 0.111E+01 -.475E+01 -.129E-03 0.859E-03 -.141E-03
-.250E+02 -.133E+03 0.489E+02 0.360E+02 0.136E+03 -.490E+02 -.122E+02 -.293E+01 0.534E+00 -.145E-03 -.317E-05 0.229E-03
0.887E+01 0.412E+02 -.314E+02 -.881E+01 -.441E+02 0.336E+02 -.597E-01 0.250E+01 -.216E+01 -.585E-04 -.558E-04 -.415E-05
0.456E+02 0.154E+02 0.262E+02 -.483E+02 -.155E+02 -.284E+02 0.256E+01 0.121E-01 0.199E+01 -.297E-04 -.403E-04 0.535E-04
-.308E+02 0.265E+02 0.372E+02 0.322E+02 -.281E+02 -.398E+02 -.131E+01 0.157E+01 0.254E+01 0.296E-04 0.926E-05 -.416E-05
-.446E+02 0.507E+01 -.293E+02 0.467E+02 -.476E+01 0.318E+02 -.204E+01 -.322E+00 -.243E+01 0.354E-04 0.261E-04 0.747E-05
0.492E+02 -.849E+01 -.126E+02 -.519E+02 0.876E+01 0.126E+02 0.304E+01 0.500E-01 -.188E-01 -.227E-04 0.281E-04 0.248E-04
-.652E+01 -.192E+02 -.475E+02 0.764E+01 0.201E+02 0.500E+02 -.126E+01 -.824E+00 -.272E+01 -.134E-04 0.663E-04 0.192E-05
0.734E+01 -.177E+02 0.290E+02 -.750E+01 0.180E+02 -.288E+02 -.518E+00 -.480E+00 0.308E+01 0.116E-04 -.840E-06 0.654E-04
-.952E+01 -.281E+02 0.375E+02 0.887E+01 0.285E+02 -.382E+02 -.503E+00 -.123E+01 0.209E+01 0.121E-04 0.122E-04 0.136E-04
-.369E+02 -.318E+02 -.197E+02 0.393E+02 0.335E+02 0.222E+02 -.204E+01 -.165E+01 -.206E+01 -.539E-04 -.382E-05 0.632E-05
0.153E+02 -.213E+02 -.994E+01 -.152E+02 0.213E+02 0.957E+01 0.621E+00 0.591E+00 -.315E+01 0.209E-04 -.273E-04 0.501E-04
-----------------------------------------------------------------------------------------------
0.154E+02 -.426E+01 -.121E+02 -.107E-13 -.711E-14 0.107E-13 -.154E+02 0.425E+01 0.121E+02 -.435E-03 0.117E-02 0.341E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70628 2.24183 4.88368 -0.266393 -0.375450 0.013041
5.62829 4.56983 3.87369 -0.555406 0.130805 0.644656
3.29797 3.58103 6.72670 -0.139157 0.384900 0.050380
3.48757 6.09610 5.54730 1.524913 -1.461942 -0.647356
3.33140 2.24044 5.77825 0.079606 0.426496 0.343636
6.03660 3.03944 4.41892 0.120017 0.618929 -0.273468
2.85059 5.17561 6.88456 1.059446 0.156308 -1.759376
5.05580 6.04542 4.37207 -1.201306 0.527046 0.486648
3.35661 1.11332 6.71788 0.005121 -0.377696 0.041286
2.16767 2.23150 4.86955 -0.144989 -0.066015 -0.168089
6.63526 2.32810 3.26757 0.037928 -0.013851 -0.041144
6.98564 3.19023 5.55170 0.043569 -0.014595 0.063979
1.33909 5.18485 6.89074 0.391155 0.316681 -0.104982
3.44693 5.59995 8.19502 -0.138234 0.160062 -0.275351
3.35880 8.31036 4.08396 -0.672137 -0.215161 3.291552
5.25938 6.87211 2.98553 -1.144263 -0.803153 1.401798
5.96483 6.74001 5.27892 0.363080 -0.001356 0.449153
3.19215 8.16503 4.98454 0.637051 0.607991 -3.516363
-----------------------------------------------------------------------------------
total drift: -0.005330 -0.006342 0.012224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2467169682 eV
energy without entropy= -89.2589253059 energy(sigma->0) = -89.25078641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.988 0.005 4.227
2 1.242 2.942 0.005 4.189
3 1.237 2.967 0.005 4.209
4 1.249 2.830 0.003 4.082
5 0.675 0.966 0.310 1.951
6 0.674 0.958 0.303 1.935
7 0.669 0.896 0.257 1.823
8 0.669 0.830 0.208 1.708
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.150 0.001 0.000 0.150
15 0.134 0.001 0.000 0.134
16 0.135 0.000 0.000 0.135
17 0.155 0.001 0.000 0.155
18 0.128 0.001 0.000 0.129
--------------------------------------------------
tot 9.11 15.38 1.10 25.59
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 164.287
User time (sec): 163.451
System time (sec): 0.836
Elapsed time (sec): 164.468
Maximum memory used (kb): 893364.
Average memory used (kb): N/A
Minor page faults: 128670
Major page faults: 0
Voluntary context switches: 3154