./iterations/neb0_image02_iter48_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 22:42:45
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 0.468 0.237 0.475- 5 1.64 6 1.64
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.660- 5 1.64 7 1.65
4 0.282 0.636 0.602- 18 0.96 7 1.65
5 0.329 0.245 0.563- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.268 0.517 0.715- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.639 0.380- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.323 0.123 0.647- 5 1.48
10 0.214 0.253 0.470- 5 1.49
11 0.667 0.259 0.324- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.499 0.737- 7 1.49
14 0.341 0.552 0.840- 7 1.49
15 0.386 0.677 0.358- 8 1.50
16 0.613 0.700 0.273- 8 1.49
17 0.573 0.690 0.514- 8 1.49
18 0.337 0.713 0.615- 4 0.96
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)
0.467648260 0.236651320 0.475277110
0.544024370 0.474795330 0.374203600
0.334443580 0.376764820 0.659938470
0.281738430 0.636020660 0.601652830
0.329255270 0.244990630 0.562834110
0.595429100 0.330653710 0.432262150
0.267861330 0.517066100 0.715486200
0.529652830 0.638848310 0.380062360
0.322758490 0.123140680 0.647306060
0.213654540 0.252776500 0.469520150
0.667238030 0.258563720 0.324208970
0.683950290 0.352840150 0.550554590
0.121960380 0.498823710 0.737301200
0.340867950 0.551640860 0.840443070
0.386457570 0.676851680 0.358338040
0.613049770 0.699696710 0.272830600
0.572876930 0.689754500 0.513729790
0.337219020 0.712638570 0.615108680
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)
0.46764826 0.23665132 0.47527711
0.54402437 0.47479533 0.37420360
0.33444358 0.37676482 0.65993847
0.28173843 0.63602066 0.60165283
0.32925527 0.24499063 0.56283411
0.59542910 0.33065371 0.43226215
0.26786133 0.51706610 0.71548620
0.52965283 0.63884831 0.38006236
0.32275849 0.12314068 0.64730606
0.21365454 0.25277650 0.46952015
0.66723803 0.25856372 0.32420897
0.68395029 0.35284015 0.55055459
0.12196038 0.49882371 0.73730120
0.34086795 0.55164086 0.84044307
0.38645757 0.67685168 0.35833804
0.61304977 0.69969671 0.27283060
0.57287693 0.68975450 0.51372979
0.33721902 0.71263857 0.61510868
position of ions in cartesian coordinates (Angst):
4.67648260 2.36651320 4.75277110
5.44024370 4.74795330 3.74203600
3.34443580 3.76764820 6.59938470
2.81738430 6.36020660 6.01652830
3.29255270 2.44990630 5.62834110
5.95429100 3.30653710 4.32262150
2.67861330 5.17066100 7.15486200
5.29652830 6.38848310 3.80062360
3.22758490 1.23140680 6.47306060
2.13654540 2.52776500 4.69520150
6.67238030 2.58563720 3.24208970
6.83950290 3.52840150 5.50554590
1.21960380 4.98823710 7.37301200
3.40867950 5.51640860 8.40443070
3.86457570 6.76851680 3.58338040
6.13049770 6.99696710 2.72830600
5.72876930 6.89754500 5.13729790
3.37219020 7.12638570 6.15108680
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4062 (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) : 0.3685336E+03 (-0.1429959E+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 = 915.72353889
-Hartree energ DENC = -2709.13440713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95209017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00596699
eigenvalues EBANDS = -270.72651912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.53355381 eV
energy without entropy = 368.53952080 energy(sigma->0) = 368.53554280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3638350E+03 (-0.3490550E+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 = 915.72353889
-Hartree energ DENC = -2709.13440713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95209017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00413563
eigenvalues EBANDS = -634.57164478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69853077 eV
energy without entropy = 4.69439514 energy(sigma->0) = 4.69715222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003692E+03 (-0.1000347E+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 = 915.72353889
-Hartree energ DENC = -2709.13440713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95209017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01860373
eigenvalues EBANDS = -734.95535111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67070746 eV
energy without entropy = -95.68931119 energy(sigma->0) = -95.67690870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4526926E+01 (-0.4516761E+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 = 915.72353889
-Hartree energ DENC = -2709.13440713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95209017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02729540
eigenvalues EBANDS = -739.49096864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19763332 eV
energy without entropy = -100.22492872 energy(sigma->0) = -100.20673179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8728762E-01 (-0.8724661E-01)
number of electron 49.9999878 magnetization
augmentation part 2.6779244 magnetization
Broyden mixing:
rms(total) = 0.22266E+01 rms(broyden)= 0.22256E+01
rms(prec ) = 0.27377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2709.13440713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95209017
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675970
eigenvalues EBANDS = -739.57772056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28492094 eV
energy without entropy = -100.31168064 energy(sigma->0) = -100.29384084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8641979E+01 (-0.3098453E+01)
number of electron 49.9999897 magnetization
augmentation part 2.1168816 magnetization
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.13070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2812.41878254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70442896
PAW double counting = 3108.33357541 -3046.75640266
entropy T*S EENTRO = 0.02028847
eigenvalues EBANDS = -632.88473990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64294218 eV
energy without entropy = -91.66323065 energy(sigma->0) = -91.64970500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8267189E+00 (-0.1843599E+00)
number of electron 49.9999900 magnetization
augmentation part 2.0277913 magnetization
Broyden mixing:
rms(total) = 0.48327E+00 rms(broyden)= 0.48320E+00
rms(prec ) = 0.59119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1419 1.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2839.02170917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80786181
PAW double counting = 4746.73548683 -4685.27952660
entropy T*S EENTRO = 0.01933184
eigenvalues EBANDS = -607.43635811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81622331 eV
energy without entropy = -90.83555515 energy(sigma->0) = -90.82266725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3879032E+00 (-0.5535601E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0508600 magnetization
Broyden mixing:
rms(total) = 0.17026E+00 rms(broyden)= 0.17024E+00
rms(prec ) = 0.23321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2054 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2854.12136844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03665376
PAW double counting = 5451.01599585 -5389.56380401
entropy T*S EENTRO = 0.01802240
eigenvalues EBANDS = -593.17250979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42832014 eV
energy without entropy = -90.44634254 energy(sigma->0) = -90.43432761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9243057E-01 (-0.1424517E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0543111 magnetization
Broyden mixing:
rms(total) = 0.43502E-01 rms(broyden)= 0.43478E-01
rms(prec ) = 0.87798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.3594 1.1067 1.1067 1.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2870.57660084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08480516
PAW double counting = 5763.96673887 -5702.57160571
entropy T*S EENTRO = 0.01772918
eigenvalues EBANDS = -577.61564632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33588957 eV
energy without entropy = -90.35361875 energy(sigma->0) = -90.34179929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6681798E-02 (-0.4580755E-02)
number of electron 49.9999899 magnetization
augmentation part 2.0437110 magnetization
Broyden mixing:
rms(total) = 0.31712E-01 rms(broyden)= 0.31699E-01
rms(prec ) = 0.55311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.2888 2.2888 0.9126 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2879.40649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44795262
PAW double counting = 5795.31637872 -5733.93465616
entropy T*S EENTRO = 0.01739035
eigenvalues EBANDS = -569.12846395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32920777 eV
energy without entropy = -90.34659812 energy(sigma->0) = -90.33500455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3703694E-02 (-0.7071790E-03)
number of electron 49.9999899 magnetization
augmentation part 2.0458262 magnetization
Broyden mixing:
rms(total) = 0.14498E-01 rms(broyden)= 0.14496E-01
rms(prec ) = 0.33441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
2.6950 1.9764 1.0451 1.1498 1.2252 1.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2880.81622768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41285242
PAW double counting = 5744.17343231 -5682.75883603
entropy T*S EENTRO = 0.01727302
eigenvalues EBANDS = -567.72009559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33291146 eV
energy without entropy = -90.35018448 energy(sigma->0) = -90.33866914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3332264E-02 (-0.6568943E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0496625 magnetization
Broyden mixing:
rms(total) = 0.12567E-01 rms(broyden)= 0.12557E-01
rms(prec ) = 0.23147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.7427 2.5474 0.9508 1.1393 1.1393 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2883.33378772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48487874
PAW double counting = 5742.35495262 -5680.92746344
entropy T*S EENTRO = 0.01726946
eigenvalues EBANDS = -565.29078347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33624373 eV
energy without entropy = -90.35351318 energy(sigma->0) = -90.34200021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2842034E-02 (-0.1256885E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0488580 magnetization
Broyden mixing:
rms(total) = 0.75573E-02 rms(broyden)= 0.75565E-02
rms(prec ) = 0.14905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
3.5116 2.5228 2.1250 0.9339 1.0917 1.0917 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2884.16603720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46639632
PAW double counting = 5723.01679869 -5661.58490217
entropy T*S EENTRO = 0.01715895
eigenvalues EBANDS = -564.44719043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33908576 eV
energy without entropy = -90.35624471 energy(sigma->0) = -90.34480541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3168556E-02 (-0.1324357E-03)
number of electron 49.9999899 magnetization
augmentation part 2.0475804 magnetization
Broyden mixing:
rms(total) = 0.54073E-02 rms(broyden)= 0.54046E-02
rms(prec ) = 0.89125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
4.4230 2.4306 2.4306 1.0136 1.0136 1.1388 1.1388 1.0359 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2885.68289065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50373411
PAW double counting = 5734.60542380 -5673.17382232
entropy T*S EENTRO = 0.01703184
eigenvalues EBANDS = -562.97042118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34225432 eV
energy without entropy = -90.35928616 energy(sigma->0) = -90.34793160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2363730E-02 (-0.3773265E-04)
number of electron 49.9999899 magnetization
augmentation part 2.0467359 magnetization
Broyden mixing:
rms(total) = 0.38703E-02 rms(broyden)= 0.38691E-02
rms(prec ) = 0.59592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
5.1915 2.6812 2.2784 1.0830 1.0830 1.4316 1.0907 1.0907 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.15613464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51456053
PAW double counting = 5738.68339479 -5677.25475958
entropy T*S EENTRO = 0.01702969
eigenvalues EBANDS = -562.50739891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34461805 eV
energy without entropy = -90.36164773 energy(sigma->0) = -90.35029461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1433485E-02 (-0.5904349E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0483523 magnetization
Broyden mixing:
rms(total) = 0.33590E-02 rms(broyden)= 0.33559E-02
rms(prec ) = 0.47151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
5.8681 2.9429 2.6119 1.8060 1.0422 1.0422 1.1575 1.1575 1.1770 0.9296
0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.07657790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49981518
PAW double counting = 5733.10906057 -5671.67680754
entropy T*S EENTRO = 0.01704776
eigenvalues EBANDS = -562.57727970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34605153 eV
energy without entropy = -90.36309929 energy(sigma->0) = -90.35173412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8408566E-03 (-0.1723387E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0482234 magnetization
Broyden mixing:
rms(total) = 0.17694E-02 rms(broyden)= 0.17687E-02
rms(prec ) = 0.23406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
6.2310 2.9296 2.4894 1.9711 1.0105 1.0105 1.1313 1.1313 1.0079 1.0079
0.9283 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.16289820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50083678
PAW double counting = 5735.76858410 -5674.33693035
entropy T*S EENTRO = 0.01702254
eigenvalues EBANDS = -562.49219734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34689239 eV
energy without entropy = -90.36391493 energy(sigma->0) = -90.35256657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1091893E-03 (-0.3075173E-05)
number of electron 49.9999899 magnetization
augmentation part 2.0481081 magnetization
Broyden mixing:
rms(total) = 0.10616E-02 rms(broyden)= 0.10613E-02
rms(prec ) = 0.15145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
6.5955 3.2083 2.4526 2.4526 1.4840 1.0032 1.0032 1.1445 1.1445 1.0886
1.0886 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.14150684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49962949
PAW double counting = 5735.50763302 -5674.07591700
entropy T*S EENTRO = 0.01702110
eigenvalues EBANDS = -562.51255143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34700158 eV
energy without entropy = -90.36402268 energy(sigma->0) = -90.35267528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2765027E-03 (-0.4372864E-05)
number of electron 49.9999899 magnetization
augmentation part 2.0478961 magnetization
Broyden mixing:
rms(total) = 0.41730E-03 rms(broyden)= 0.41653E-03
rms(prec ) = 0.61436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.3473 3.9977 2.6303 2.2723 1.6251 0.9902 0.9902 1.0884 1.0884 1.0748
1.0748 0.9584 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.13021712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49896278
PAW double counting = 5736.54759491 -5675.11595773
entropy T*S EENTRO = 0.01700942
eigenvalues EBANDS = -562.52336044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34727808 eV
energy without entropy = -90.36428750 energy(sigma->0) = -90.35294789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4496453E-04 (-0.4234761E-06)
number of electron 49.9999899 magnetization
augmentation part 2.0478362 magnetization
Broyden mixing:
rms(total) = 0.42844E-03 rms(broyden)= 0.42836E-03
rms(prec ) = 0.57132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.4698 4.0289 2.5984 2.2684 1.9209 1.1886 1.1886 1.0421 1.0421 1.1886
1.1886 0.9829 0.9829 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.13066267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49918976
PAW double counting = 5736.76300690 -5675.33151248
entropy T*S EENTRO = 0.01701167
eigenvalues EBANDS = -562.52304630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34732305 eV
energy without entropy = -90.36433472 energy(sigma->0) = -90.35299360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5303635E-04 (-0.6518422E-06)
number of electron 49.9999899 magnetization
augmentation part 2.0478045 magnetization
Broyden mixing:
rms(total) = 0.22475E-03 rms(broyden)= 0.22459E-03
rms(prec ) = 0.29305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
7.7764 4.6542 2.7489 2.7489 1.8883 1.7738 1.0186 1.0186 1.1523 1.1523
1.1378 1.1378 0.9108 0.9108 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.12411346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49913158
PAW double counting = 5736.20057351 -5674.76910891
entropy T*S EENTRO = 0.01701753
eigenvalues EBANDS = -562.52956643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34737608 eV
energy without entropy = -90.36439361 energy(sigma->0) = -90.35304859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1867114E-04 (-0.4612123E-06)
number of electron 49.9999899 magnetization
augmentation part 2.0478791 magnetization
Broyden mixing:
rms(total) = 0.26774E-03 rms(broyden)= 0.26763E-03
rms(prec ) = 0.33376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.7977 4.7765 2.8081 2.8081 2.0915 1.7317 1.0566 1.0566 1.0969 1.0969
1.0962 1.0962 0.9439 0.9439 0.9072 0.9072 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.10878951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49836732
PAW double counting = 5735.83369894 -5674.40211744
entropy T*S EENTRO = 0.01701574
eigenvalues EBANDS = -562.54425988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34739475 eV
energy without entropy = -90.36441049 energy(sigma->0) = -90.35306667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1794728E-05 (-0.6684531E-07)
number of electron 49.9999899 magnetization
augmentation part 2.0478791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.72353889
-Hartree energ DENC = -2886.11272378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49858385
PAW double counting = 5735.90184530 -5674.47032726
entropy T*S EENTRO = 0.01701422
eigenvalues EBANDS = -562.54047897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34739655 eV
energy without entropy = -90.36441077 energy(sigma->0) = -90.35306795
--------------------------------------------------------------------------------------------------------
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 -79.6275 2 -79.6264 3 -79.6903 4 -79.6797 5 -93.0929
6 -93.0433 7 -93.0534 8 -92.6973 9 -39.6799 10 -39.6573
11 -39.5778 12 -39.5629 13 -39.6112 14 -39.7075 15 -39.4942
16 -39.6427 17 -39.7465 18 -44.2191
E-fermi : -5.7381 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2763 2.00000
2 -24.0268 2.00000
3 -23.6497 2.00000
4 -23.3188 2.00000
5 -14.0553 2.00000
6 -13.4584 2.00000
7 -12.6211 2.00000
8 -11.5672 2.00000
9 -10.4876 2.00000
10 -9.8730 2.00000
11 -9.4445 2.00000
12 -9.3343 2.00000
13 -8.9282 2.00000
14 -8.5615 2.00000
15 -8.5107 2.00000
16 -8.1716 2.00000
17 -7.8270 2.00000
18 -7.5636 2.00000
19 -7.1199 2.00000
20 -6.8939 2.00000
21 -6.8467 2.00000
22 -6.4301 2.00001
23 -6.2562 2.00153
24 -6.1375 2.01612
25 -5.8995 1.98368
26 0.0015 0.00000
27 0.0858 0.00000
28 0.5949 0.00000
29 0.6453 0.00000
30 0.7183 0.00000
31 1.1804 0.00000
32 1.3713 0.00000
33 1.5350 0.00000
34 1.5957 0.00000
35 1.7928 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2768 2.00000
2 -24.0273 2.00000
3 -23.6501 2.00000
4 -23.3193 2.00000
5 -14.0555 2.00000
6 -13.4587 2.00000
7 -12.6215 2.00000
8 -11.5677 2.00000
9 -10.4870 2.00000
10 -9.8734 2.00000
11 -9.4458 2.00000
12 -9.3355 2.00000
13 -8.9282 2.00000
14 -8.5619 2.00000
15 -8.5102 2.00000
16 -8.1718 2.00000
17 -7.8281 2.00000
18 -7.5640 2.00000
19 -7.1221 2.00000
20 -6.8953 2.00000
21 -6.8481 2.00000
22 -6.4315 2.00001
23 -6.2580 2.00147
24 -6.1327 2.01741
25 -5.9038 1.99399
26 0.0520 0.00000
27 0.1982 0.00000
28 0.5346 0.00000
29 0.7067 0.00000
30 0.7300 0.00000
31 0.9729 0.00000
32 1.3178 0.00000
33 1.4545 0.00000
34 1.6534 0.00000
35 1.7396 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2769 2.00000
2 -24.0273 2.00000
3 -23.6501 2.00000
4 -23.3193 2.00000
5 -14.0547 2.00000
6 -13.4585 2.00000
7 -12.6237 2.00000
8 -11.5678 2.00000
9 -10.4841 2.00000
10 -9.8727 2.00000
11 -9.4444 2.00000
12 -9.3393 2.00000
13 -8.9276 2.00000
14 -8.5615 2.00000
15 -8.5147 2.00000
16 -8.1729 2.00000
17 -7.8296 2.00000
18 -7.5629 2.00000
19 -7.1208 2.00000
20 -6.8909 2.00000
21 -6.8448 2.00000
22 -6.4362 2.00001
23 -6.2552 2.00157
24 -6.1377 2.01609
25 -5.8937 1.96864
26 -0.0140 0.00000
27 0.1300 0.00000
28 0.4970 0.00000
29 0.6633 0.00000
30 0.9828 0.00000
31 1.0179 0.00000
32 1.1182 0.00000
33 1.5515 0.00000
34 1.6093 0.00000
35 1.6596 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2769 2.00000
2 -24.0273 2.00000
3 -23.6501 2.00000
4 -23.3192 2.00000
5 -14.0556 2.00000
6 -13.4585 2.00000
7 -12.6216 2.00000
8 -11.5679 2.00000
9 -10.4874 2.00000
10 -9.8737 2.00000
11 -9.4459 2.00000
12 -9.3341 2.00000
13 -8.9284 2.00000
14 -8.5613 2.00000
15 -8.5110 2.00000
16 -8.1720 2.00000
17 -7.8282 2.00000
18 -7.5644 2.00000
19 -7.1224 2.00000
20 -6.8917 2.00000
21 -6.8478 2.00000
22 -6.4316 2.00001
23 -6.2574 2.00149
24 -6.1382 2.01595
25 -5.9007 1.98668
26 0.0602 0.00000
27 0.1861 0.00000
28 0.4920 0.00000
29 0.6930 0.00000
30 0.7275 0.00000
31 1.0663 0.00000
32 1.2708 0.00000
33 1.4569 0.00000
34 1.6434 0.00000
35 1.6968 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2768 2.00000
2 -24.0273 2.00000
3 -23.6501 2.00000
4 -23.3192 2.00000
5 -14.0547 2.00000
6 -13.4585 2.00000
7 -12.6237 2.00000
8 -11.5676 2.00000
9 -10.4832 2.00000
10 -9.8726 2.00000
11 -9.4453 2.00000
12 -9.3402 2.00000
13 -8.9270 2.00000
14 -8.5614 2.00000
15 -8.5138 2.00000
16 -8.1725 2.00000
17 -7.8301 2.00000
18 -7.5626 2.00000
19 -7.1218 2.00000
20 -6.8920 2.00000
21 -6.8453 2.00000
22 -6.4367 2.00001
23 -6.2564 2.00152
24 -6.1318 2.01765
25 -5.8975 1.97877
26 0.0191 0.00000
27 0.2141 0.00000
28 0.5972 0.00000
29 0.6402 0.00000
30 0.8398 0.00000
31 1.0851 0.00000
32 1.1942 0.00000
33 1.3359 0.00000
34 1.5392 0.00000
35 1.6281 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2766 2.00000
2 -24.0273 2.00000
3 -23.6501 2.00000
4 -23.3194 2.00000
5 -14.0548 2.00000
6 -13.4584 2.00000
7 -12.6238 2.00000
8 -11.5680 2.00000
9 -10.4836 2.00000
10 -9.8731 2.00000
11 -9.4454 2.00000
12 -9.3388 2.00000
13 -8.9272 2.00000
14 -8.5607 2.00000
15 -8.5147 2.00000
16 -8.1728 2.00000
17 -7.8302 2.00000
18 -7.5631 2.00000
19 -7.1220 2.00000
20 -6.8882 2.00000
21 -6.8452 2.00000
22 -6.4370 2.00001
23 -6.2559 2.00154
24 -6.1374 2.01615
25 -5.8938 1.96886
26 0.0523 0.00000
27 0.1874 0.00000
28 0.4682 0.00000
29 0.7058 0.00000
30 0.8418 0.00000
31 1.0400 0.00000
32 1.1908 0.00000
33 1.4580 0.00000
34 1.5155 0.00000
35 1.6987 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2768 2.00000
2 -24.0273 2.00000
3 -23.6500 2.00000
4 -23.3193 2.00000
5 -14.0555 2.00000
6 -13.4586 2.00000
7 -12.6217 2.00000
8 -11.5679 2.00000
9 -10.4864 2.00000
10 -9.8736 2.00000
11 -9.4468 2.00000
12 -9.3348 2.00000
13 -8.9278 2.00000
14 -8.5612 2.00000
15 -8.5100 2.00000
16 -8.1718 2.00000
17 -7.8288 2.00000
18 -7.5642 2.00000
19 -7.1240 2.00000
20 -6.8925 2.00000
21 -6.8482 2.00000
22 -6.4322 2.00001
23 -6.2584 2.00145
24 -6.1325 2.01747
25 -5.9041 1.99482
26 0.0746 0.00000
27 0.2892 0.00000
28 0.5932 0.00000
29 0.6357 0.00000
30 0.8487 0.00000
31 0.9737 0.00000
32 1.2101 0.00000
33 1.3365 0.00000
34 1.4972 0.00000
35 1.6667 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2765 2.00000
2 -24.0268 2.00000
3 -23.6496 2.00000
4 -23.3189 2.00000
5 -14.0546 2.00000
6 -13.4582 2.00000
7 -12.6235 2.00000
8 -11.5675 2.00000
9 -10.4825 2.00000
10 -9.8727 2.00000
11 -9.4460 2.00000
12 -9.3393 2.00000
13 -8.9263 2.00000
14 -8.5602 2.00000
15 -8.5132 2.00000
16 -8.1721 2.00000
17 -7.8303 2.00000
18 -7.5622 2.00000
19 -7.1231 2.00000
20 -6.8889 2.00000
21 -6.8446 2.00000
22 -6.4372 2.00001
23 -6.2564 2.00152
24 -6.1313 2.01781
25 -5.8971 1.97775
26 0.0718 0.00000
27 0.2606 0.00000
28 0.5660 0.00000
29 0.6112 0.00000
30 0.9424 0.00000
31 1.1287 0.00000
32 1.1907 0.00000
33 1.3455 0.00000
34 1.5083 0.00000
35 1.6379 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
13.668 -16.747 -0.048 -0.022 0.006 0.060 0.027 -0.007
-16.747 20.548 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.240 0.011 -0.037 12.648 -0.015 0.050
-0.022 0.028 0.011 -10.239 0.060 -0.015 12.646 -0.080
0.006 -0.007 -0.037 0.060 -10.331 0.050 -0.080 12.769
0.060 -0.077 12.648 -0.015 0.050 -15.540 0.020 -0.067
0.027 -0.035 -0.015 12.646 -0.080 0.020 -15.538 0.108
-0.007 0.009 0.050 -0.080 12.769 -0.067 0.108 -15.703
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.168 0.075 -0.021 0.068 0.030 -0.008
0.573 0.141 0.156 0.070 -0.018 0.031 0.014 -0.004
0.168 0.156 2.276 -0.022 0.072 0.286 -0.015 0.051
0.075 0.070 -0.022 2.289 -0.122 -0.015 0.286 -0.083
-0.021 -0.018 0.072 -0.122 2.455 0.051 -0.083 0.409
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.051 -0.083 0.409 0.014 -0.023 0.076
------------------------ 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 -31.72545 1075.59340 -128.14650 -52.63976 -36.77462 -590.68129
Hartree 730.91700 1465.85823 689.34870 -59.67866 -25.56728 -435.57011
E(xc) -204.41265 -203.44429 -204.53644 0.09931 0.01814 -0.26675
Local -1285.35088 -3084.66361 -1157.19538 121.79349 63.67461 1017.86219
n-local 16.92849 16.13030 15.84121 0.24247 -0.53897 -0.20326
augment 7.61658 5.98393 8.26597 -0.67109 -0.01961 0.23675
Kinetic 755.84594 714.28377 766.42821 -8.38674 -0.72870 8.12714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6479265 -2.7252068 -2.4611793 0.7590276 0.0635762 -0.4953295
in kB -4.2424479 -4.3662646 -3.9432457 1.2160969 0.1018603 -0.7936057
external PRESSURE = -4.1839860 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.191E+03 0.638E+02 0.383E+02 -.211E+03 -.727E+02 -.232E+01 0.196E+02 0.884E+01 -.642E-05 -.614E-03 0.196E-03
-.548E+02 -.433E+02 0.136E+03 0.474E+02 0.394E+02 -.149E+03 0.747E+01 0.396E+01 0.130E+02 0.391E-03 0.297E-03 0.121E-03
0.171E+02 0.503E+02 -.139E+03 -.304E+01 -.513E+02 0.148E+03 -.142E+02 0.113E+01 -.864E+01 -.377E-03 -.291E-03 0.739E-04
0.102E+03 -.141E+03 0.381E+02 -.124E+03 0.131E+03 -.664E+02 0.217E+02 0.923E+01 0.283E+02 -.551E-03 0.488E-03 -.255E-03
0.119E+03 0.135E+03 -.581E+01 -.122E+03 -.137E+03 0.549E+01 0.242E+01 0.203E+01 0.292E+00 -.402E-03 -.724E-03 -.903E-04
-.165E+03 0.624E+02 0.233E+02 0.169E+03 -.633E+02 -.230E+02 -.357E+01 0.915E+00 -.305E+00 0.581E-03 -.465E-03 0.167E-03
0.844E+02 -.348E+02 -.150E+03 -.861E+02 0.365E+02 0.153E+03 0.176E+01 -.175E+01 -.322E+01 -.333E-03 0.105E-02 -.177E-03
-.300E+02 -.144E+03 0.473E+02 0.292E+02 0.148E+03 -.474E+02 0.415E+00 -.371E+01 0.331E-01 -.492E-04 0.822E-03 0.818E-04
0.115E+02 0.425E+02 -.265E+02 -.116E+02 -.452E+02 0.283E+02 0.130E+00 0.261E+01 -.182E+01 -.454E-04 -.936E-04 0.776E-05
0.449E+02 0.136E+02 0.278E+02 -.474E+02 -.134E+02 -.298E+02 0.245E+01 -.160E+00 0.200E+01 -.522E-04 -.593E-04 0.306E-04
-.337E+02 0.260E+02 0.343E+02 0.353E+02 -.275E+02 -.366E+02 -.155E+01 0.156E+01 0.234E+01 0.721E-04 -.946E-04 -.141E-04
-.431E+02 0.193E+01 -.307E+02 0.449E+02 -.146E+01 0.331E+02 -.186E+01 -.453E+00 -.247E+01 0.934E-04 -.426E-04 0.465E-04
0.485E+02 0.665E+00 -.204E+02 -.516E+02 -.112E+01 0.209E+02 0.313E+01 0.348E+00 -.461E+00 -.456E-04 0.260E-04 0.451E-05
-.117E+02 -.141E+02 -.471E+02 0.132E+02 0.148E+02 0.498E+02 -.155E+01 -.702E+00 -.267E+01 0.999E-07 0.657E-04 0.686E-04
0.284E+02 -.252E+02 0.242E+02 -.313E+02 0.259E+02 -.246E+02 0.300E+01 -.755E+00 0.414E+00 0.213E-04 0.107E-03 0.424E-04
-.238E+02 -.258E+02 0.309E+02 0.257E+02 0.271E+02 -.332E+02 -.173E+01 -.128E+01 0.226E+01 -.105E-04 0.980E-04 0.808E-05
-.245E+02 -.289E+02 -.246E+02 0.254E+02 0.300E+02 0.273E+02 -.906E+00 -.103E+01 -.272E+01 -.319E-04 0.942E-04 -.156E-04
-.431E+02 -.907E+02 -.167E+02 0.486E+02 0.983E+02 0.179E+02 -.500E+01 -.713E+01 -.101E+01 -.361E-03 -.387E-03 -.887E-04
-----------------------------------------------------------------------------------------------
-.981E+01 -.245E+02 -.342E+02 -.213E-13 -.142E-13 0.355E-13 0.980E+01 0.244E+02 0.342E+02 -.111E-02 0.271E-03 0.208E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67648 2.36651 4.75277 0.077242 -0.004956 -0.046938
5.44024 4.74795 3.74204 0.031720 0.044705 -0.026282
3.34444 3.76765 6.59938 -0.175451 0.218739 0.160201
2.81738 6.36021 6.01653 -0.491931 -0.538316 -0.011935
3.29255 2.44991 5.62834 0.009426 -0.035674 -0.023785
5.95429 3.30654 4.32262 0.090363 0.012296 -0.015449
2.67861 5.17066 7.15486 0.045662 -0.070369 -0.090229
5.29653 6.38848 3.80062 -0.298915 -0.037395 -0.089565
3.22758 1.23141 6.47306 -0.024272 -0.054261 0.045184
2.13655 2.52777 4.69520 -0.045133 0.018181 -0.002421
6.67238 2.58564 3.24209 -0.001835 -0.005815 -0.026348
6.83950 3.52840 5.50555 -0.055020 0.015841 -0.016306
1.21960 4.98824 7.37301 0.011274 -0.107068 0.021671
3.40868 5.51641 8.40443 -0.004228 0.059427 0.010227
3.86458 6.76852 3.58338 0.192201 -0.030487 -0.058255
6.13050 6.99697 2.72831 0.101356 0.003044 -0.000073
5.72877 6.89754 5.13730 0.070393 0.036516 0.017475
3.37219 7.12639 6.15109 0.467146 0.475591 0.152829
-----------------------------------------------------------------------------------
total drift: -0.005151 -0.017061 0.008359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3473965480 eV
energy without entropy= -90.3644107688 energy(sigma->0) = -90.35306795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.972 0.005 4.216
2 1.232 2.979 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.242 2.961 0.010 4.214
5 0.673 0.962 0.311 1.945
6 0.671 0.958 0.309 1.938
7 0.672 0.959 0.298 1.930
8 0.687 0.976 0.204 1.866
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.166
User time (sec): 159.259
System time (sec): 0.908
Elapsed time (sec): 160.311
Maximum memory used (kb): 888820.
Average memory used (kb): N/A
Minor page faults: 185473
Major page faults: 0
Voluntary context switches: 3671