iterations/neb0_image03_iter68_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 23:39:04
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 0.233 0.481- 5 1.64 6 1.64
2 0.530 0.476 0.387- 6 1.63 8 1.65
3 0.328 0.370 0.667- 5 1.64 7 1.64
4 0.316 0.618 0.584- 18 0.97 7 1.65
5 0.331 0.237 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.591 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.272 0.518 0.709- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.528 0.641 0.389- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.328 0.119 0.660- 5 1.49
10 0.213 0.240 0.478- 5 1.49
11 0.658 0.268 0.318- 6 1.48
12 0.683 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.338 0.561 0.836- 7 1.49
15 0.391 0.696 0.370- 8 1.48
16 0.610 0.689 0.274- 8 1.49
17 0.593 0.693 0.514- 8 1.50
18 0.308 0.715 0.590- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468269850 0.232502320 0.480775330
0.530207700 0.475976460 0.387379280
0.328112650 0.369628220 0.667124230
0.315952050 0.618019890 0.584380410
0.330543080 0.237448550 0.569951760
0.590549170 0.332047480 0.433909250
0.272347940 0.518363000 0.708578530
0.528070790 0.641141890 0.388932040
0.327997510 0.119028220 0.659706190
0.213222300 0.240039720 0.478310190
0.657799040 0.268227460 0.318255850
0.682523840 0.352715210 0.548746830
0.123656720 0.514257430 0.720908860
0.337822250 0.560648610 0.835823830
0.391315760 0.695519190 0.370312480
0.609935110 0.689332560 0.273551190
0.593441580 0.692593800 0.514043470
0.308318760 0.715027950 0.590368300
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)
0.46826985 0.23250232 0.48077533
0.53020770 0.47597646 0.38737928
0.32811265 0.36962822 0.66712423
0.31595205 0.61801989 0.58438041
0.33054308 0.23744855 0.56995176
0.59054917 0.33204748 0.43390925
0.27234794 0.51836300 0.70857853
0.52807079 0.64114189 0.38893204
0.32799751 0.11902822 0.65970619
0.21322230 0.24003972 0.47831019
0.65779904 0.26822746 0.31825585
0.68252384 0.35271521 0.54874683
0.12365672 0.51425743 0.72090886
0.33782225 0.56064861 0.83582383
0.39131576 0.69551919 0.37031248
0.60993511 0.68933256 0.27355119
0.59344158 0.69259380 0.51404347
0.30831876 0.71502795 0.59036830
position of ions in cartesian coordinates (Angst):
4.68269850 2.32502320 4.80775330
5.30207700 4.75976460 3.87379280
3.28112650 3.69628220 6.67124230
3.15952050 6.18019890 5.84380410
3.30543080 2.37448550 5.69951760
5.90549170 3.32047480 4.33909250
2.72347940 5.18363000 7.08578530
5.28070790 6.41141890 3.88932040
3.27997510 1.19028220 6.59706190
2.13222300 2.40039720 4.78310190
6.57799040 2.68227460 3.18255850
6.82523840 3.52715210 5.48746830
1.23656720 5.14257430 7.20908860
3.37822250 5.60648610 8.35823830
3.91315760 6.95519190 3.70312480
6.09935110 6.89332560 2.73551190
5.93441580 6.92593800 5.14043470
3.08318760 7.15027950 5.90368300
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3677561E+03 (-0.1432081E+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 = 981.56254407
-Hartree energ DENC = -2775.10914998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03286359
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00708013
eigenvalues EBANDS = -271.44792277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.75607277 eV
energy without entropy = 367.76315290 energy(sigma->0) = 367.75843281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638443E+03 (-0.3505981E+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 = 981.56254407
-Hartree energ DENC = -2775.10914998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03286359
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144975
eigenvalues EBANDS = -635.30070556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91181987 eV
energy without entropy = 3.91037012 energy(sigma->0) = 3.91133662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9943307E+02 (-0.9910503E+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 = 981.56254407
-Hartree energ DENC = -2775.10914998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03286359
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02408500
eigenvalues EBANDS = -734.75641221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52125155 eV
energy without entropy = -95.54533654 energy(sigma->0) = -95.52927988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4578067E+01 (-0.4567777E+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 = 981.56254407
-Hartree energ DENC = -2775.10914998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03286359
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03229126
eigenvalues EBANDS = -739.34268500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09931807 eV
energy without entropy = -100.13160933 energy(sigma->0) = -100.11008182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8834515E-01 (-0.8830694E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6735555 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2775.10914998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03286359
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03175273
eigenvalues EBANDS = -739.43049162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18766322 eV
energy without entropy = -100.21941595 energy(sigma->0) = -100.19824747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8590674E+01 (-0.3068628E+01)
number of electron 50.0000051 magnetization
augmentation part 2.1166121 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2878.24790326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72306963
PAW double counting = 3109.17205633 -3047.59050354
entropy T*S EENTRO = 0.02667073
eigenvalues EBANDS = -632.87807395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59698881 eV
energy without entropy = -91.62365954 energy(sigma->0) = -91.60587905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8494219E+00 (-0.1835849E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0276236 magnetization
Broyden mixing:
rms(total) = 0.48229E+00 rms(broyden)= 0.48223E+00
rms(prec ) = 0.59194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.1430 1.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2905.40844803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84125987
PAW double counting = 4743.25584565 -4681.80045626
entropy T*S EENTRO = 0.02556714
eigenvalues EBANDS = -606.85903058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74756694 eV
energy without entropy = -90.77313408 energy(sigma->0) = -90.75608932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4034107E+00 (-0.5672961E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0504944 magnetization
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16573E+00
rms(prec ) = 0.23131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1981 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2920.84714895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08421185
PAW double counting = 5461.28744081 -5399.83609916
entropy T*S EENTRO = 0.02493926
eigenvalues EBANDS = -592.25519527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34415620 eV
energy without entropy = -90.36909546 energy(sigma->0) = -90.35246929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9498500E-01 (-0.1415683E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0541477 magnetization
Broyden mixing:
rms(total) = 0.43739E-01 rms(broyden)= 0.43714E-01
rms(prec ) = 0.90996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.3452 1.1158 1.1158 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2937.18454307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10850114
PAW double counting = 5763.39010486 -5701.99270905
entropy T*S EENTRO = 0.02426347
eigenvalues EBANDS = -576.79248382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24917120 eV
energy without entropy = -90.27343467 energy(sigma->0) = -90.25725903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7761414E-02 (-0.4873921E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0432005 magnetization
Broyden mixing:
rms(total) = 0.33564E-01 rms(broyden)= 0.33548E-01
rms(prec ) = 0.58843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.2530 2.2530 0.9028 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2946.13017774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47367094
PAW double counting = 5794.86133391 -5733.47762131
entropy T*S EENTRO = 0.02314487
eigenvalues EBANDS = -568.18945573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24140979 eV
energy without entropy = -90.26455465 energy(sigma->0) = -90.24912474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3414217E-02 (-0.7253793E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0461496 magnetization
Broyden mixing:
rms(total) = 0.12534E-01 rms(broyden)= 0.12532E-01
rms(prec ) = 0.33623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
2.7115 2.1551 1.0150 1.1237 1.1806 1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2947.67187431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43805668
PAW double counting = 5743.05810060 -5681.63911384
entropy T*S EENTRO = 0.02374015
eigenvalues EBANDS = -566.65142854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24482400 eV
energy without entropy = -90.26856415 energy(sigma->0) = -90.25273739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3142699E-02 (-0.6423790E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0493498 magnetization
Broyden mixing:
rms(total) = 0.13258E-01 rms(broyden)= 0.13250E-01
rms(prec ) = 0.24194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.7810 2.6321 0.9572 1.1705 1.1705 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2950.48377561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51391265
PAW double counting = 5739.43406869 -5678.00158235
entropy T*S EENTRO = 0.02393864
eigenvalues EBANDS = -563.93222398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24796670 eV
energy without entropy = -90.27190534 energy(sigma->0) = -90.25594625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3513186E-02 (-0.2095841E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0474273 magnetization
Broyden mixing:
rms(total) = 0.83614E-02 rms(broyden)= 0.83586E-02
rms(prec ) = 0.15538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
3.5682 2.5275 2.1097 0.9197 1.0852 1.0852 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2951.53640876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50604972
PAW double counting = 5724.80337203 -5663.36812732
entropy T*S EENTRO = 0.02308791
eigenvalues EBANDS = -562.87714873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25147989 eV
energy without entropy = -90.27456780 energy(sigma->0) = -90.25917586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3192559E-02 (-0.1159810E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0467543 magnetization
Broyden mixing:
rms(total) = 0.63744E-02 rms(broyden)= 0.63730E-02
rms(prec ) = 0.99480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
4.5648 2.5740 2.2832 1.1629 1.1629 1.0855 0.9214 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2952.93420779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54248476
PAW double counting = 5735.58858225 -5674.15269474
entropy T*S EENTRO = 0.02280851
eigenvalues EBANDS = -561.51934071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25467245 eV
energy without entropy = -90.27748096 energy(sigma->0) = -90.26227529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2435371E-02 (-0.4348798E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0464154 magnetization
Broyden mixing:
rms(total) = 0.36418E-02 rms(broyden)= 0.36406E-02
rms(prec ) = 0.58716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
5.2470 2.6426 2.2822 1.4888 0.9546 0.9896 1.1449 1.1449 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.36161824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54847723
PAW double counting = 5735.83703790 -5674.40314549
entropy T*S EENTRO = 0.02285779
eigenvalues EBANDS = -561.09841228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25710782 eV
energy without entropy = -90.27996561 energy(sigma->0) = -90.26472708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1772790E-02 (-0.5994982E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0480918 magnetization
Broyden mixing:
rms(total) = 0.33850E-02 rms(broyden)= 0.33822E-02
rms(prec ) = 0.46998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
5.9906 2.9582 2.5888 1.7967 1.0146 1.0146 1.1467 1.1467 1.1825 0.9314
0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.26209853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53218655
PAW double counting = 5732.54439335 -5671.10697468
entropy T*S EENTRO = 0.02296259
eigenvalues EBANDS = -561.18704515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25888061 eV
energy without entropy = -90.28184320 energy(sigma->0) = -90.26653481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7600276E-03 (-0.1111097E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0476766 magnetization
Broyden mixing:
rms(total) = 0.21509E-02 rms(broyden)= 0.21506E-02
rms(prec ) = 0.27357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
6.3187 2.9673 2.6230 2.0345 1.0584 1.0584 1.4123 1.1723 1.1723 1.1052
0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.39395778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53654400
PAW double counting = 5735.63884261 -5674.20317190
entropy T*S EENTRO = 0.02283577
eigenvalues EBANDS = -561.05842860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25964064 eV
energy without entropy = -90.28247641 energy(sigma->0) = -90.26725256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3544411E-03 (-0.1303273E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0471993 magnetization
Broyden mixing:
rms(total) = 0.95861E-03 rms(broyden)= 0.95682E-03
rms(prec ) = 0.12853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
7.0096 3.7688 2.5757 2.2210 1.4232 1.0513 1.0513 1.1296 1.1296 0.9316
0.9316 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.36947509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53479756
PAW double counting = 5736.74175318 -5675.30616484
entropy T*S EENTRO = 0.02272047
eigenvalues EBANDS = -561.08132162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25999508 eV
energy without entropy = -90.28271555 energy(sigma->0) = -90.26756857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7698268E-04 (-0.7268297E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0472415 magnetization
Broyden mixing:
rms(total) = 0.79501E-03 rms(broyden)= 0.79491E-03
rms(prec ) = 0.10339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.2407 3.8683 2.5869 2.1752 1.6331 1.1509 1.1509 1.0559 1.0559 1.1335
1.1335 0.9659 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.34756915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53348341
PAW double counting = 5736.51671897 -5675.08093067
entropy T*S EENTRO = 0.02272146
eigenvalues EBANDS = -561.10219135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26007206 eV
energy without entropy = -90.28279352 energy(sigma->0) = -90.26764588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.6151735E-04 (-0.1163366E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0473501 magnetization
Broyden mixing:
rms(total) = 0.36550E-03 rms(broyden)= 0.36515E-03
rms(prec ) = 0.50070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.5636 4.0554 2.5126 2.5126 1.6758 1.6758 1.1467 1.1467 0.9526 0.9105
0.9105 1.0793 1.0793 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.33294785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53298168
PAW double counting = 5736.04936420 -5674.61335056
entropy T*S EENTRO = 0.02274726
eigenvalues EBANDS = -561.11662357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26013358 eV
energy without entropy = -90.28288084 energy(sigma->0) = -90.26771600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5131107E-04 (-0.8902981E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0473954 magnetization
Broyden mixing:
rms(total) = 0.31467E-03 rms(broyden)= 0.31443E-03
rms(prec ) = 0.40392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9741
7.7774 4.4879 2.6682 2.6682 2.0031 1.6845 1.0848 1.0848 1.0402 1.0402
1.1476 1.1476 0.9660 0.9660 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.32045677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53259304
PAW double counting = 5735.65157317 -5674.21558597
entropy T*S EENTRO = 0.02275430
eigenvalues EBANDS = -561.12875793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26018489 eV
energy without entropy = -90.28293919 energy(sigma->0) = -90.26776966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1223013E-04 (-0.2196244E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0473975 magnetization
Broyden mixing:
rms(total) = 0.24544E-03 rms(broyden)= 0.24540E-03
rms(prec ) = 0.31256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.8371 4.8211 2.8388 2.5759 2.0622 1.6128 1.1741 1.1741 1.0391 1.0391
1.1551 1.1551 1.0085 1.0085 0.9423 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.32168740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53264575
PAW double counting = 5735.72212868 -5674.28617324
entropy T*S EENTRO = 0.02273611
eigenvalues EBANDS = -561.12754229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26019712 eV
energy without entropy = -90.28293323 energy(sigma->0) = -90.26777582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3452393E-05 (-0.1456959E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0473975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.56254407
-Hartree energ DENC = -2953.32595916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53288224
PAW double counting = 5735.85794505 -5674.42206933
entropy T*S EENTRO = 0.02271697
eigenvalues EBANDS = -561.12341160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26020057 eV
energy without entropy = -90.28291754 energy(sigma->0) = -90.26777290
--------------------------------------------------------------------------------------------------------
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 -79.6447 2 -79.5418 3 -79.6783 4 -79.7498 5 -93.1240
6 -93.0094 7 -93.0554 8 -92.5419 9 -39.6940 10 -39.6699
11 -39.6301 12 -39.5969 13 -39.5377 14 -39.5904 15 -39.5319
16 -39.2627 17 -39.4771 18 -44.0830
E-fermi : -5.6813 XC(G=0): -2.6346 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.9994 2.00000
3 -23.6078 2.00000
4 -23.2930 2.00000
5 -14.0687 2.00000
6 -13.4130 2.00000
7 -12.5597 2.00000
8 -11.4878 2.00000
9 -10.4217 2.00000
10 -10.0239 2.00000
11 -9.4283 2.00000
12 -9.3079 2.00000
13 -8.8749 2.00000
14 -8.6820 2.00000
15 -8.4104 2.00000
16 -8.1939 2.00000
17 -7.8168 2.00000
18 -7.3192 2.00000
19 -7.2104 2.00000
20 -7.0279 2.00000
21 -6.8362 2.00000
22 -6.2563 2.00037
23 -6.1659 2.00325
24 -6.0137 2.04049
25 -5.8312 1.95186
26 -0.0258 0.00000
27 0.2016 0.00000
28 0.4441 0.00000
29 0.6515 0.00000
30 0.8692 0.00000
31 1.2774 0.00000
32 1.3469 0.00000
33 1.4409 0.00000
34 1.5895 0.00000
35 1.7259 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9999 2.00000
3 -23.6083 2.00000
4 -23.2936 2.00000
5 -14.0690 2.00000
6 -13.4133 2.00000
7 -12.5601 2.00000
8 -11.4884 2.00000
9 -10.4206 2.00000
10 -10.0248 2.00000
11 -9.4302 2.00000
12 -9.3085 2.00000
13 -8.8744 2.00000
14 -8.6817 2.00000
15 -8.4108 2.00000
16 -8.1945 2.00000
17 -7.8176 2.00000
18 -7.3201 2.00000
19 -7.2117 2.00000
20 -7.0301 2.00000
21 -6.8374 2.00000
22 -6.2566 2.00037
23 -6.1652 2.00330
24 -6.0114 2.04151
25 -5.8364 1.96683
26 0.0877 0.00000
27 0.2717 0.00000
28 0.4306 0.00000
29 0.6529 0.00000
30 0.7995 0.00000
31 0.9859 0.00000
32 1.3283 0.00000
33 1.4146 0.00000
34 1.6141 0.00000
35 1.8385 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9998 2.00000
3 -23.6083 2.00000
4 -23.2936 2.00000
5 -14.0681 2.00000
6 -13.4133 2.00000
7 -12.5626 2.00000
8 -11.4885 2.00000
9 -10.4172 2.00000
10 -10.0241 2.00000
11 -9.4281 2.00000
12 -9.3156 2.00000
13 -8.8740 2.00000
14 -8.6831 2.00000
15 -8.4118 2.00000
16 -8.1954 2.00000
17 -7.8181 2.00000
18 -7.3186 2.00000
19 -7.2073 2.00000
20 -7.0271 2.00000
21 -6.8352 2.00000
22 -6.2551 2.00038
23 -6.1704 2.00294
24 -6.0141 2.04029
25 -5.8277 1.94104
26 -0.0346 0.00000
27 0.2427 0.00000
28 0.4179 0.00000
29 0.6300 0.00000
30 0.9788 0.00000
31 1.0363 0.00000
32 1.1890 0.00000
33 1.5440 0.00000
34 1.6304 0.00000
35 1.6786 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2995 2.00000
2 -23.9998 2.00000
3 -23.6083 2.00000
4 -23.2935 2.00000
5 -14.0690 2.00000
6 -13.4132 2.00000
7 -12.5601 2.00000
8 -11.4884 2.00000
9 -10.4214 2.00000
10 -10.0247 2.00000
11 -9.4293 2.00000
12 -9.3079 2.00000
13 -8.8751 2.00000
14 -8.6825 2.00000
15 -8.4105 2.00000
16 -8.1942 2.00000
17 -7.8191 2.00000
18 -7.3199 2.00000
19 -7.2114 2.00000
20 -7.0288 2.00000
21 -6.8357 2.00000
22 -6.2574 2.00036
23 -6.1664 2.00321
24 -6.0139 2.04040
25 -5.8331 1.95737
26 0.0611 0.00000
27 0.2446 0.00000
28 0.4637 0.00000
29 0.6131 0.00000
30 0.7653 0.00000
31 1.1666 0.00000
32 1.3301 0.00000
33 1.4668 0.00000
34 1.6069 0.00000
35 1.6539 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9999 2.00000
3 -23.6082 2.00000
4 -23.2935 2.00000
5 -14.0681 2.00000
6 -13.4133 2.00000
7 -12.5625 2.00000
8 -11.4885 2.00000
9 -10.4158 2.00000
10 -10.0245 2.00000
11 -9.4296 2.00000
12 -9.3156 2.00000
13 -8.8731 2.00000
14 -8.6825 2.00000
15 -8.4116 2.00000
16 -8.1957 2.00000
17 -7.8183 2.00000
18 -7.3183 2.00000
19 -7.2077 2.00000
20 -7.0285 2.00000
21 -6.8358 2.00000
22 -6.2549 2.00038
23 -6.1693 2.00302
24 -6.0111 2.04164
25 -5.8323 1.95514
26 0.0304 0.00000
27 0.3352 0.00000
28 0.4801 0.00000
29 0.5716 0.00000
30 0.8305 0.00000
31 1.1351 0.00000
32 1.1883 0.00000
33 1.3758 0.00000
34 1.4716 0.00000
35 1.6220 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2993 2.00000
2 -23.9998 2.00000
3 -23.6084 2.00000
4 -23.2936 2.00000
5 -14.0681 2.00000
6 -13.4131 2.00000
7 -12.5627 2.00000
8 -11.4885 2.00000
9 -10.4166 2.00000
10 -10.0245 2.00000
11 -9.4287 2.00000
12 -9.3152 2.00000
13 -8.8737 2.00000
14 -8.6833 2.00000
15 -8.4112 2.00000
16 -8.1952 2.00000
17 -7.8194 2.00000
18 -7.3186 2.00000
19 -7.2074 2.00000
20 -7.0273 2.00000
21 -6.8340 2.00000
22 -6.2557 2.00038
23 -6.1707 2.00292
24 -6.0136 2.04054
25 -5.8287 1.94419
26 0.0206 0.00000
27 0.2842 0.00000
28 0.4043 0.00000
29 0.6677 0.00000
30 0.8803 0.00000
31 1.0618 0.00000
32 1.2803 0.00000
33 1.4205 0.00000
34 1.5333 0.00000
35 1.6531 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2993 2.00000
2 -23.9998 2.00000
3 -23.6081 2.00000
4 -23.2936 2.00000
5 -14.0690 2.00000
6 -13.4133 2.00000
7 -12.5601 2.00000
8 -11.4885 2.00000
9 -10.4200 2.00000
10 -10.0250 2.00000
11 -9.4306 2.00000
12 -9.3080 2.00000
13 -8.8741 2.00000
14 -8.6818 2.00000
15 -8.4104 2.00000
16 -8.1944 2.00000
17 -7.8192 2.00000
18 -7.3199 2.00000
19 -7.2117 2.00000
20 -7.0301 2.00000
21 -6.8364 2.00000
22 -6.2569 2.00036
23 -6.1651 2.00331
24 -6.0107 2.04184
25 -5.8376 1.97017
26 0.1274 0.00000
27 0.2798 0.00000
28 0.5288 0.00000
29 0.6577 0.00000
30 0.8537 0.00000
31 0.9761 0.00000
32 1.2214 0.00000
33 1.3516 0.00000
34 1.5516 0.00000
35 1.7569 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.9994 2.00000
3 -23.6078 2.00000
4 -23.2932 2.00000
5 -14.0679 2.00000
6 -13.4130 2.00000
7 -12.5623 2.00000
8 -11.4881 2.00000
9 -10.4151 2.00000
10 -10.0245 2.00000
11 -9.4298 2.00000
12 -9.3149 2.00000
13 -8.8724 2.00000
14 -8.6822 2.00000
15 -8.4107 2.00000
16 -8.1951 2.00000
17 -7.8192 2.00000
18 -7.3177 2.00000
19 -7.2072 2.00000
20 -7.0279 2.00000
21 -6.8342 2.00000
22 -6.2547 2.00039
23 -6.1688 2.00305
24 -6.0101 2.04209
25 -5.8328 1.95660
26 0.0735 0.00000
27 0.3323 0.00000
28 0.4763 0.00000
29 0.5962 0.00000
30 0.9343 0.00000
31 1.1475 0.00000
32 1.2238 0.00000
33 1.3797 0.00000
34 1.4259 0.00000
35 1.7291 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
13.671 -16.750 -0.048 -0.021 0.008 0.061 0.026 -0.010
-16.750 20.553 0.062 0.026 -0.010 -0.078 -0.033 0.013
-0.048 0.062 -10.247 0.014 -0.039 12.657 -0.019 0.052
-0.021 0.026 0.014 -10.245 0.062 -0.019 12.655 -0.083
0.008 -0.010 -0.039 0.062 -10.329 0.052 -0.083 12.767
0.061 -0.078 12.657 -0.019 0.052 -15.554 0.025 -0.069
0.026 -0.033 -0.019 12.655 -0.083 0.025 -15.550 0.111
-0.010 0.013 0.052 -0.083 12.767 -0.069 0.111 -15.700
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.170 0.071 -0.028 0.069 0.029 -0.011
0.571 0.140 0.157 0.067 -0.026 0.032 0.013 -0.005
0.170 0.157 2.282 -0.029 0.077 0.290 -0.019 0.053
0.071 0.067 -0.029 2.289 -0.122 -0.019 0.289 -0.085
-0.028 -0.026 0.077 -0.122 2.442 0.053 -0.085 0.401
0.069 0.032 0.290 -0.019 0.053 0.041 -0.006 0.015
0.029 0.013 -0.019 0.289 -0.085 -0.006 0.042 -0.024
-0.011 -0.005 0.053 -0.085 0.401 0.015 -0.024 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -77.36487 1177.19168 -118.26638 -65.16929 -66.66658 -656.27102
Hartree 711.97176 1540.89892 700.46486 -46.15537 -44.94568 -470.26314
E(xc) -204.54709 -203.32579 -204.51965 -0.02755 -0.03919 -0.42341
Local -1229.25625 -3252.56529 -1178.76278 108.15678 111.29505 1113.08718
n-local 16.74267 16.02955 16.07642 -0.44373 -0.20860 0.29671
augment 8.15272 5.53914 8.20616 0.20613 0.00304 0.51833
Kinetic 764.08692 705.58506 767.05716 3.75426 -0.07679 12.24369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6810865 -3.1136615 -2.2111476 0.3212297 -0.6387477 -0.8116452
in kB -4.2955761 -4.9886379 -3.5426505 0.5146670 -1.0233871 -1.3003996
external PRESSURE = -4.2756215 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.196E+03 0.622E+02 0.462E+02 -.216E+03 -.706E+02 -.333E+01 0.197E+02 0.844E+01 0.183E-03 -.401E-03 0.355E-04
-.463E+02 -.417E+02 0.137E+03 0.347E+02 0.386E+02 -.147E+03 0.114E+02 0.342E+01 0.979E+01 0.437E-03 0.498E-03 0.168E-03
0.372E+02 0.634E+02 -.155E+03 -.266E+02 -.670E+02 0.166E+03 -.107E+02 0.374E+01 -.111E+02 -.202E-03 0.366E-03 0.389E-03
0.583E+02 -.133E+03 0.290E+02 -.472E+02 0.113E+03 -.559E+02 -.111E+02 0.207E+02 0.269E+02 -.404E-03 0.550E-03 0.541E-03
0.114E+03 0.141E+03 -.912E+01 -.117E+03 -.143E+03 0.908E+01 0.259E+01 0.219E+01 0.147E+00 0.557E-04 0.859E-04 0.207E-03
-.170E+03 0.636E+02 0.348E+02 0.173E+03 -.637E+02 -.347E+02 -.350E+01 0.104E+00 -.141E+00 0.284E-03 -.635E-03 0.197E-03
0.984E+02 -.543E+02 -.152E+03 -.100E+03 0.562E+02 0.155E+03 0.190E+01 -.205E+01 -.229E+01 -.210E-03 0.230E-04 0.451E-03
-.423E+02 -.145E+03 0.535E+02 0.433E+02 0.149E+03 -.546E+02 -.657E+00 -.436E+01 0.993E+00 -.641E-04 0.791E-03 -.281E-04
0.996E+01 0.423E+02 -.283E+02 -.998E+01 -.449E+02 0.302E+02 0.509E-01 0.250E+01 -.195E+01 -.237E-04 -.813E-04 0.341E-04
0.454E+02 0.155E+02 0.269E+02 -.478E+02 -.155E+02 -.289E+02 0.249E+01 -.623E-01 0.195E+01 -.553E-04 0.540E-05 0.175E-04
-.329E+02 0.239E+02 0.374E+02 0.344E+02 -.253E+02 -.399E+02 -.145E+01 0.137E+01 0.252E+01 0.514E-04 -.680E-04 -.264E-04
-.451E+02 0.241E+01 -.295E+02 0.472E+02 -.198E+01 0.320E+02 -.195E+01 -.447E+00 -.245E+01 0.670E-04 -.418E-05 0.500E-04
0.496E+02 -.483E+01 -.173E+02 -.527E+02 0.472E+01 0.176E+02 0.312E+01 0.858E-01 -.241E+00 0.266E-05 0.424E-04 0.533E-04
-.888E+01 -.170E+02 -.475E+02 0.102E+02 0.178E+02 0.502E+02 -.140E+01 -.887E+00 -.268E+01 -.445E-04 0.455E-04 0.951E-05
0.259E+02 -.304E+02 0.261E+02 -.288E+02 0.315E+02 -.266E+02 0.294E+01 -.112E+01 0.385E+00 0.484E-05 0.747E-04 0.130E-04
-.245E+02 -.237E+02 0.336E+02 0.262E+02 0.247E+02 -.360E+02 -.166E+01 -.100E+01 0.236E+01 0.763E-05 0.751E-04 -.370E-04
-.300E+02 -.289E+02 -.232E+02 0.312E+02 0.299E+02 0.257E+02 -.134E+01 -.103E+01 -.251E+01 -.362E-04 0.581E-04 0.220E-04
0.163E+02 -.104E+03 -.767E+01 -.168E+02 0.112E+03 0.801E+01 0.545E+00 -.814E+01 -.256E+00 -.348E-04 0.253E-03 0.891E-04
-----------------------------------------------------------------------------------------------
0.121E+02 -.347E+02 -.299E+02 0.355E-14 -.142E-13 0.551E-13 -.121E+02 0.347E+02 0.299E+02 0.199E-04 0.168E-02 0.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68270 2.32502 4.80775 -0.042550 -0.065494 0.030641
5.30208 4.75976 3.87379 -0.149742 0.280276 -0.105796
3.28113 3.69628 6.67124 -0.029033 0.159772 0.100104
3.15952 6.18020 5.84380 -0.028892 0.305468 0.030002
3.30543 2.37449 5.69952 -0.054975 0.074705 0.104600
5.90549 3.32047 4.33909 -0.041936 0.016260 0.018823
2.72348 5.18363 7.08579 -0.044027 -0.167200 0.082006
5.28071 6.41142 3.88932 0.337507 0.086767 -0.098438
3.27998 1.19028 6.59706 0.021380 -0.088794 -0.057448
2.13222 2.40040 4.78310 -0.004046 -0.022177 -0.021070
6.57799 2.68227 3.18256 0.035801 -0.067686 -0.026017
6.82524 3.52715 5.48747 0.102782 -0.017186 0.062126
1.23657 5.14257 7.20909 0.035270 -0.018607 0.056186
3.37822 5.60649 8.35824 -0.049951 -0.069461 -0.026912
3.91316 6.95519 3.70312 0.033947 -0.005958 -0.115245
6.09935 6.89333 2.73551 0.070632 -0.048049 -0.031172
5.93442 6.92594 5.14043 -0.151986 -0.029515 -0.088259
3.08319 7.15028 5.90368 -0.040182 -0.323120 0.085868
-----------------------------------------------------------------------------------
total drift: 0.017562 0.014005 -0.004149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2602005722 eV
energy without entropy= -90.2829175418 energy(sigma->0) = -90.26777290
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.233 2.981 0.004 4.218
4 1.244 2.954 0.010 4.208
5 0.671 0.958 0.309 1.938
6 0.672 0.964 0.313 1.949
7 0.672 0.959 0.301 1.933
8 0.685 0.970 0.203 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.470
User time (sec): 158.610
System time (sec): 0.860
Elapsed time (sec): 159.663
Maximum memory used (kb): 887096.
Average memory used (kb): N/A
Minor page faults: 170719
Major page faults: 0
Voluntary context switches: 3785