iterations/neb0_image08_iter92_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:46:06
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 0.472 0.219 0.490- 5 1.65 6 1.65
2 0.560 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.368 0.585 0.544- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.49
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.846 0.417- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.609 0.671 0.538- 8 1.49
18 0.311 0.816 0.483- 15 0.75
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)
0.471744710 0.218614360 0.489555460
0.559939970 0.459594370 0.400090870
0.329069000 0.352152940 0.678346340
0.368155180 0.584653980 0.544219450
0.333015490 0.221060360 0.577937320
0.602841740 0.307260870 0.444564670
0.298734870 0.514249830 0.675525080
0.504735960 0.604853240 0.453631010
0.329715570 0.099347590 0.663266620
0.217581990 0.226632590 0.483259190
0.663416700 0.244492310 0.324772590
0.697241260 0.314033240 0.559907900
0.152320650 0.538125170 0.665604930
0.356446950 0.570827120 0.800189820
0.333003380 0.845726060 0.417352240
0.472712700 0.683876890 0.332204280
0.608762790 0.671090130 0.537855000
0.310647200 0.815926940 0.482775190
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)
0.47174471 0.21861436 0.48955546
0.55993997 0.45959437 0.40009087
0.32906900 0.35215294 0.67834634
0.36815518 0.58465398 0.54421945
0.33301549 0.22106036 0.57793732
0.60284174 0.30726087 0.44456467
0.29873487 0.51424983 0.67552508
0.50473596 0.60485324 0.45363101
0.32971557 0.09934759 0.66326662
0.21758199 0.22663259 0.48325919
0.66341670 0.24449231 0.32477259
0.69724126 0.31403324 0.55990790
0.15232065 0.53812517 0.66560493
0.35644695 0.57082712 0.80018982
0.33300338 0.84572606 0.41735224
0.47271270 0.68387689 0.33220428
0.60876279 0.67109013 0.53785500
0.31064720 0.81592694 0.48277519
position of ions in cartesian coordinates (Angst):
4.71744710 2.18614360 4.89555460
5.59939970 4.59594370 4.00090870
3.29069000 3.52152940 6.78346340
3.68155180 5.84653980 5.44219450
3.33015490 2.21060360 5.77937320
6.02841740 3.07260870 4.44564670
2.98734870 5.14249830 6.75525080
5.04735960 6.04853240 4.53631010
3.29715570 0.99347590 6.63266620
2.17581990 2.26632590 4.83259190
6.63416700 2.44492310 3.24772590
6.97241260 3.14033240 5.59907900
1.52320650 5.38125170 6.65604930
3.56446950 5.70827120 8.00189820
3.33003380 8.45726060 4.17352240
4.72712700 6.83876890 3.32204280
6.08762790 6.71090130 5.37855000
3.10647200 8.15926940 4.82775190
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1357
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) : 0.3751421E+03 (-0.1427628E+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 = 1088.03008358
-Hartree energ DENC = -2880.02126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15287843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00602357
eigenvalues EBANDS = -265.75043891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.14210126 eV
energy without entropy = 375.13607769 energy(sigma->0) = 375.14009340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715639E+03 (-0.3583371E+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 = 1088.03008358
-Hartree energ DENC = -2880.02126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15287843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00448935
eigenvalues EBANDS = -637.31280711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.57819883 eV
energy without entropy = 3.57370948 energy(sigma->0) = 3.57670238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002625E+03 (-0.9992024E+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 = 1088.03008358
-Hartree energ DENC = -2880.02126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15287843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541742
eigenvalues EBANDS = -737.58623495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68430093 eV
energy without entropy = -96.69971835 energy(sigma->0) = -96.68944007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4395119E+01 (-0.4384972E+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 = 1088.03008358
-Hartree energ DENC = -2880.02126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15287843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051512
eigenvalues EBANDS = -741.98645176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07942004 eV
energy without entropy = -101.09993516 energy(sigma->0) = -101.08625842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8785917E-01 (-0.8781922E-01)
number of electron 50.0000220 magnetization
augmentation part 2.6929808 magnetization
Broyden mixing:
rms(total) = 0.22603E+01 rms(broyden)= 0.22594E+01
rms(prec ) = 0.27627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -2880.02126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15287843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02011753
eigenvalues EBANDS = -742.07391334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16727921 eV
energy without entropy = -101.18739674 energy(sigma->0) = -101.17398505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8586125E+01 (-0.3075375E+01)
number of electron 50.0000183 magnetization
augmentation part 2.1237019 magnetization
Broyden mixing:
rms(total) = 0.11834E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -2981.50204312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94227656
PAW double counting = 3145.91452021 -3084.29102878
entropy T*S EENTRO = 0.01883630
eigenvalues EBANDS = -637.32895063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58115469 eV
energy without entropy = -92.59999099 energy(sigma->0) = -92.58743346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8574980E+00 (-0.1678147E+00)
number of electron 50.0000179 magnetization
augmentation part 2.0386048 magnetization
Broyden mixing:
rms(total) = 0.48028E+00 rms(broyden)= 0.48021E+00
rms(prec ) = 0.58480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1131 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3007.69079727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08942284
PAW double counting = 4841.10406513 -4779.59859898
entropy T*S EENTRO = 0.01644600
eigenvalues EBANDS = -612.30942916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72365666 eV
energy without entropy = -91.74010266 energy(sigma->0) = -91.72913866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3788030E+00 (-0.5609799E-01)
number of electron 50.0000181 magnetization
augmentation part 2.0582770 magnetization
Broyden mixing:
rms(total) = 0.16156E+00 rms(broyden)= 0.16155E+00
rms(prec ) = 0.22121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1884 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3023.42314879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39005381
PAW double counting = 5607.21852615 -5545.72148061
entropy T*S EENTRO = 0.01493704
eigenvalues EBANDS = -597.48897608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34485371 eV
energy without entropy = -91.35979074 energy(sigma->0) = -91.34983272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8226681E-01 (-0.1285621E-01)
number of electron 50.0000181 magnetization
augmentation part 2.0600267 magnetization
Broyden mixing:
rms(total) = 0.42470E-01 rms(broyden)= 0.42448E-01
rms(prec ) = 0.86222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
2.4647 1.0950 1.0950 1.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3039.19992848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38362744
PAW double counting = 5903.72118655 -5842.27733936
entropy T*S EENTRO = 0.01485985
eigenvalues EBANDS = -582.57022766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26258690 eV
energy without entropy = -91.27744674 energy(sigma->0) = -91.26754018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9317128E-02 (-0.4656422E-02)
number of electron 50.0000180 magnetization
augmentation part 2.0493727 magnetization
Broyden mixing:
rms(total) = 0.30633E-01 rms(broyden)= 0.30620E-01
rms(prec ) = 0.53568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
2.5009 2.5009 0.9470 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3049.40539704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78597487
PAW double counting = 5919.14829935 -5857.71959725
entropy T*S EENTRO = 0.01520270
eigenvalues EBANDS = -572.74298717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25326977 eV
energy without entropy = -91.26847247 energy(sigma->0) = -91.25833734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4673841E-02 (-0.1353257E-02)
number of electron 50.0000180 magnetization
augmentation part 2.0568689 magnetization
Broyden mixing:
rms(total) = 0.15442E-01 rms(broyden)= 0.15434E-01
rms(prec ) = 0.30339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
2.8160 2.0127 2.0127 0.9439 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3050.58751773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68050794
PAW double counting = 5829.21217735 -5767.73542473
entropy T*S EENTRO = 0.01513064
eigenvalues EBANDS = -571.50805185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25794361 eV
energy without entropy = -91.27307425 energy(sigma->0) = -91.26298716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2982653E-02 (-0.3176194E-03)
number of electron 50.0000180 magnetization
augmentation part 2.0576000 magnetization
Broyden mixing:
rms(total) = 0.12420E-01 rms(broyden)= 0.12419E-01
rms(prec ) = 0.20302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
3.5719 2.5840 1.9613 1.0032 1.0032 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3053.55761766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78116586
PAW double counting = 5851.37369148 -5789.89335619
entropy T*S EENTRO = 0.01506748
eigenvalues EBANDS = -568.64511201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26092627 eV
energy without entropy = -91.27599375 energy(sigma->0) = -91.26594876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3581920E-02 (-0.1598250E-03)
number of electron 50.0000180 magnetization
augmentation part 2.0547426 magnetization
Broyden mixing:
rms(total) = 0.45094E-02 rms(broyden)= 0.45055E-02
rms(prec ) = 0.90286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8447
4.4162 2.5580 2.1506 1.3039 0.9403 1.0634 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.11841823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79777586
PAW double counting = 5852.83228666 -5791.35408989
entropy T*S EENTRO = 0.01512822
eigenvalues EBANDS = -567.10242558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26450819 eV
energy without entropy = -91.27963641 energy(sigma->0) = -91.26955093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3085207E-02 (-0.6040189E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0539079 magnetization
Broyden mixing:
rms(total) = 0.40935E-02 rms(broyden)= 0.40916E-02
rms(prec ) = 0.62854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
5.5109 2.6737 2.3841 1.5906 0.9110 1.0870 1.0870 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.83060241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81127944
PAW double counting = 5860.72622458 -5799.24972299
entropy T*S EENTRO = 0.01516160
eigenvalues EBANDS = -566.40516839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26759339 eV
energy without entropy = -91.28275499 energy(sigma->0) = -91.27264726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2021727E-02 (-0.1931596E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0534841 magnetization
Broyden mixing:
rms(total) = 0.41051E-02 rms(broyden)= 0.41048E-02
rms(prec ) = 0.54304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
6.3249 2.8574 2.4379 1.9384 1.1912 1.1912 0.9364 0.9364 1.0816 1.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3056.07922221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81597487
PAW double counting = 5862.39507727 -5800.92050674
entropy T*S EENTRO = 0.01514205
eigenvalues EBANDS = -566.16131513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26961512 eV
energy without entropy = -91.28475716 energy(sigma->0) = -91.27466247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1151261E-02 (-0.3933932E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0550783 magnetization
Broyden mixing:
rms(total) = 0.21740E-02 rms(broyden)= 0.21713E-02
rms(prec ) = 0.29425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
6.8587 3.1832 2.5497 1.9719 1.1521 1.1521 1.1678 0.9648 0.9349 1.0088
1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.85842711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79808140
PAW double counting = 5853.20290987 -5791.72468454
entropy T*S EENTRO = 0.01511301
eigenvalues EBANDS = -566.36899378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27076638 eV
energy without entropy = -91.28587939 energy(sigma->0) = -91.27580405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3318268E-03 (-0.6840899E-05)
number of electron 50.0000180 magnetization
augmentation part 2.0549862 magnetization
Broyden mixing:
rms(total) = 0.14192E-02 rms(broyden)= 0.14187E-02
rms(prec ) = 0.18230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.0594 3.3983 2.6086 2.2225 1.6240 1.1249 1.1249 1.1005 1.1005 0.9003
0.9003 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.87791305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79906309
PAW double counting = 5854.60794400 -5793.13049132
entropy T*S EENTRO = 0.01513685
eigenvalues EBANDS = -566.35007254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27109821 eV
energy without entropy = -91.28623506 energy(sigma->0) = -91.27614382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2678208E-03 (-0.5195145E-05)
number of electron 50.0000180 magnetization
augmentation part 2.0548600 magnetization
Broyden mixing:
rms(total) = 0.13201E-02 rms(broyden)= 0.13197E-02
rms(prec ) = 0.16312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
7.3364 4.0583 2.5744 2.4515 1.8167 1.1474 1.1474 1.0566 1.0566 0.8988
0.8988 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.83626186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79714201
PAW double counting = 5854.45350352 -5792.97591494
entropy T*S EENTRO = 0.01514112
eigenvalues EBANDS = -566.39021064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27136603 eV
energy without entropy = -91.28650714 energy(sigma->0) = -91.27641307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5724303E-04 (-0.7391513E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0547073 magnetization
Broyden mixing:
rms(total) = 0.69081E-03 rms(broyden)= 0.69070E-03
rms(prec ) = 0.86957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9910
7.5419 4.1861 2.6842 2.3731 1.8700 1.0207 1.0207 1.1620 1.1620 1.0640
1.0640 0.9278 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.84123645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79776341
PAW double counting = 5855.09345199 -5793.61614750
entropy T*S EENTRO = 0.01513494
eigenvalues EBANDS = -566.38562443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27142327 eV
energy without entropy = -91.28655821 energy(sigma->0) = -91.27646825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3657603E-04 (-0.1779213E-05)
number of electron 50.0000180 magnetization
augmentation part 2.0546847 magnetization
Broyden mixing:
rms(total) = 0.39861E-03 rms(broyden)= 0.39786E-03
rms(prec ) = 0.51539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.7128 4.4896 2.5933 2.5933 1.8097 0.9740 0.9740 1.4350 1.1545 1.1545
1.0048 1.0048 0.9406 0.9406 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.84505997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79814356
PAW double counting = 5855.42051858 -5793.94320800
entropy T*S EENTRO = 0.01512748
eigenvalues EBANDS = -566.38221627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27145985 eV
energy without entropy = -91.28658733 energy(sigma->0) = -91.27650234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1838129E-04 (-0.3491421E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0546683 magnetization
Broyden mixing:
rms(total) = 0.35555E-03 rms(broyden)= 0.35550E-03
rms(prec ) = 0.45414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
7.8911 4.7342 2.8411 2.4020 1.9906 1.9906 0.9924 0.9924 1.1529 1.1529
1.0407 1.0407 0.9367 0.9367 0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.84659436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79825985
PAW double counting = 5855.80753262 -5794.33032472
entropy T*S EENTRO = 0.01512893
eigenvalues EBANDS = -566.38071531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27147823 eV
energy without entropy = -91.28660715 energy(sigma->0) = -91.27652120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1133144E-04 (-0.2067578E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0546323 magnetization
Broyden mixing:
rms(total) = 0.17390E-03 rms(broyden)= 0.17381E-03
rms(prec ) = 0.21111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
7.9639 4.9905 3.1002 2.7295 2.1946 1.8837 1.0379 1.0379 1.2144 1.2144
1.0957 1.0957 0.9059 0.9059 0.8911 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.85018311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79849626
PAW double counting = 5856.15228153 -5794.67518792
entropy T*S EENTRO = 0.01513124
eigenvalues EBANDS = -566.37726233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27148956 eV
energy without entropy = -91.28662080 energy(sigma->0) = -91.27653331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3015040E-05 (-0.1348699E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0546323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.03008358
-Hartree energ DENC = -3055.84821129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79838970
PAW double counting = 5856.06703402 -5794.58991823
entropy T*S EENTRO = 0.01513244
eigenvalues EBANDS = -566.37915399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27149257 eV
energy without entropy = -91.28662502 energy(sigma->0) = -91.27653672
--------------------------------------------------------------------------------------------------------
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 -79.6853 2 -79.6962 3 -79.7242 4 -79.7509 5 -93.1585
6 -93.1246 7 -93.1748 8 -93.1625 9 -39.6896 10 -39.6593
11 -39.6927 12 -39.6490 13 -39.7200 14 -39.7188 15 -40.3403
16 -39.6912 17 -39.6868 18 -40.3669
E-fermi : -5.7485 XC(G=0): -2.5885 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7905 2.00000
3 -23.7860 2.00000
4 -23.2416 2.00000
5 -14.2476 2.00000
6 -13.0615 2.00000
7 -12.9820 2.00000
8 -11.0279 2.00000
9 -10.3338 2.00000
10 -9.7477 2.00000
11 -9.5378 2.00000
12 -9.2423 2.00000
13 -9.1428 2.00000
14 -8.8951 2.00000
15 -8.6976 2.00000
16 -8.4769 2.00000
17 -8.0455 2.00000
18 -7.7032 2.00000
19 -7.6356 2.00000
20 -7.1572 2.00000
21 -6.9438 2.00000
22 -6.8208 2.00000
23 -6.2471 2.00239
24 -6.1841 2.00863
25 -5.9117 1.98795
26 0.1844 0.00000
27 0.3940 0.00000
28 0.4557 0.00000
29 0.5952 0.00000
30 0.7687 0.00000
31 1.2921 0.00000
32 1.4086 0.00000
33 1.5002 0.00000
34 1.5231 0.00000
35 1.7565 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7910 2.00000
3 -23.7865 2.00000
4 -23.2422 2.00000
5 -14.2478 2.00000
6 -13.0620 2.00000
7 -12.9822 2.00000
8 -11.0285 2.00000
9 -10.3324 2.00000
10 -9.7493 2.00000
11 -9.5382 2.00000
12 -9.2428 2.00000
13 -9.1441 2.00000
14 -8.8953 2.00000
15 -8.6978 2.00000
16 -8.4776 2.00000
17 -8.0459 2.00000
18 -7.7039 2.00000
19 -7.6366 2.00000
20 -7.1583 2.00000
21 -6.9447 2.00000
22 -6.8219 2.00000
23 -6.2442 2.00255
24 -6.1841 2.00863
25 -5.9184 2.00317
26 0.2997 0.00000
27 0.3620 0.00000
28 0.5567 0.00000
29 0.6579 0.00000
30 0.7440 0.00000
31 0.9556 0.00000
32 1.3629 0.00000
33 1.4385 0.00000
34 1.6876 0.00000
35 1.7053 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7911 2.00000
3 -23.7864 2.00000
4 -23.2421 2.00000
5 -14.2470 2.00000
6 -13.0640 2.00000
7 -12.9824 2.00000
8 -11.0267 2.00000
9 -10.3091 2.00000
10 -9.7455 2.00000
11 -9.5778 2.00000
12 -9.3001 2.00000
13 -9.1395 2.00000
14 -8.8838 2.00000
15 -8.6089 2.00000
16 -8.4767 2.00000
17 -8.0820 2.00000
18 -7.6944 2.00000
19 -7.6359 2.00000
20 -7.1600 2.00000
21 -6.9384 2.00000
22 -6.8376 2.00000
23 -6.2516 2.00216
24 -6.1887 2.00793
25 -5.9059 1.97331
26 0.2541 0.00000
27 0.4530 0.00000
28 0.5039 0.00000
29 0.6413 0.00000
30 0.9093 0.00000
31 1.1428 0.00000
32 1.2488 0.00000
33 1.3972 0.00000
34 1.5648 0.00000
35 1.6919 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7910 2.00000
3 -23.7865 2.00000
4 -23.2421 2.00000
5 -14.2478 2.00000
6 -13.0618 2.00000
7 -12.9822 2.00000
8 -11.0284 2.00000
9 -10.3338 2.00000
10 -9.7483 2.00000
11 -9.5382 2.00000
12 -9.2427 2.00000
13 -9.1437 2.00000
14 -8.8958 2.00000
15 -8.6980 2.00000
16 -8.4764 2.00000
17 -8.0465 2.00000
18 -7.7038 2.00000
19 -7.6365 2.00000
20 -7.1585 2.00000
21 -6.9431 2.00000
22 -6.8217 2.00000
23 -6.2476 2.00237
24 -6.1861 2.00833
25 -5.9135 1.99215
26 0.2767 0.00000
27 0.4203 0.00000
28 0.5135 0.00000
29 0.6206 0.00000
30 0.7433 0.00000
31 0.8887 0.00000
32 1.2860 0.00000
33 1.6097 0.00000
34 1.6309 0.00000
35 1.7620 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3151 2.00000
2 -23.7910 2.00000
3 -23.7864 2.00000
4 -23.2421 2.00000
5 -14.2470 2.00000
6 -13.0642 2.00000
7 -12.9824 2.00000
8 -11.0266 2.00000
9 -10.3073 2.00000
10 -9.7463 2.00000
11 -9.5781 2.00000
12 -9.3002 2.00000
13 -9.1402 2.00000
14 -8.8837 2.00000
15 -8.6085 2.00000
16 -8.4769 2.00000
17 -8.0821 2.00000
18 -7.6944 2.00000
19 -7.6361 2.00000
20 -7.1600 2.00000
21 -6.9388 2.00000
22 -6.8376 2.00000
23 -6.2486 2.00232
24 -6.1874 2.00813
25 -5.9119 1.98856
26 0.3280 0.00000
27 0.5290 0.00000
28 0.5696 0.00000
29 0.6812 0.00000
30 0.8937 0.00000
31 1.0123 0.00000
32 1.2624 0.00000
33 1.3877 0.00000
34 1.4333 0.00000
35 1.5402 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3151 2.00000
2 -23.7911 2.00000
3 -23.7864 2.00000
4 -23.2421 2.00000
5 -14.2470 2.00000
6 -13.0640 2.00000
7 -12.9823 2.00000
8 -11.0268 2.00000
9 -10.3088 2.00000
10 -9.7455 2.00000
11 -9.5777 2.00000
12 -9.3001 2.00000
13 -9.1400 2.00000
14 -8.8840 2.00000
15 -8.6089 2.00000
16 -8.4757 2.00000
17 -8.0826 2.00000
18 -7.6944 2.00000
19 -7.6359 2.00000
20 -7.1600 2.00000
21 -6.9372 2.00000
22 -6.8374 2.00000
23 -6.2513 2.00217
24 -6.1897 2.00778
25 -5.9069 1.97579
26 0.3473 0.00000
27 0.4004 0.00000
28 0.5669 0.00000
29 0.7011 0.00000
30 0.9174 0.00000
31 1.0077 0.00000
32 1.2273 0.00000
33 1.3657 0.00000
34 1.5013 0.00000
35 1.6962 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3151 2.00000
2 -23.7909 2.00000
3 -23.7865 2.00000
4 -23.2422 2.00000
5 -14.2478 2.00000
6 -13.0619 2.00000
7 -12.9822 2.00000
8 -11.0285 2.00000
9 -10.3321 2.00000
10 -9.7491 2.00000
11 -9.5382 2.00000
12 -9.2429 2.00000
13 -9.1446 2.00000
14 -8.8955 2.00000
15 -8.6977 2.00000
16 -8.4764 2.00000
17 -8.0465 2.00000
18 -7.7039 2.00000
19 -7.6368 2.00000
20 -7.1587 2.00000
21 -6.9436 2.00000
22 -6.8216 2.00000
23 -6.2439 2.00256
24 -6.1851 2.00848
25 -5.9193 2.00521
26 0.2865 0.00000
27 0.4116 0.00000
28 0.5562 0.00000
29 0.6785 0.00000
30 0.8564 0.00000
31 1.0424 0.00000
32 1.2177 0.00000
33 1.3575 0.00000
34 1.5472 0.00000
35 1.7468 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3146 2.00000
2 -23.7907 2.00000
3 -23.7861 2.00000
4 -23.2418 2.00000
5 -14.2468 2.00000
6 -13.0640 2.00000
7 -12.9822 2.00000
8 -11.0262 2.00000
9 -10.3069 2.00000
10 -9.7460 2.00000
11 -9.5777 2.00000
12 -9.2998 2.00000
13 -9.1404 2.00000
14 -8.8834 2.00000
15 -8.6082 2.00000
16 -8.4755 2.00000
17 -8.0822 2.00000
18 -7.6938 2.00000
19 -7.6355 2.00000
20 -7.1597 2.00000
21 -6.9373 2.00000
22 -6.8367 2.00000
23 -6.2478 2.00235
24 -6.1881 2.00802
25 -5.9122 1.98906
26 0.3567 0.00000
27 0.4877 0.00000
28 0.5710 0.00000
29 0.6973 0.00000
30 0.9861 0.00000
31 1.1898 0.00000
32 1.2032 0.00000
33 1.3487 0.00000
34 1.4931 0.00000
35 1.5917 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
13.679 -16.761 -0.043 -0.021 0.004 0.054 0.026 -0.005
-16.761 20.566 0.055 0.026 -0.005 -0.069 -0.033 0.006
-0.043 0.055 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.021 0.026 0.012 -10.251 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.344 0.051 -0.083 12.787
0.054 -0.069 12.662 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.562 0.112
-0.005 0.006 0.051 -0.083 12.787 -0.068 0.112 -15.729
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.150 0.071 -0.013 0.061 0.029 -0.005
0.572 0.139 0.140 0.067 -0.012 0.028 0.013 -0.002
0.150 0.140 2.265 -0.028 0.075 0.280 -0.017 0.052
0.071 0.067 -0.028 2.291 -0.118 -0.017 0.287 -0.085
-0.013 -0.012 0.075 -0.118 2.457 0.052 -0.085 0.410
0.061 0.028 0.280 -0.017 0.052 0.039 -0.005 0.015
0.029 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 75.12603 1232.36205 -219.46012 -65.70907 -55.61562 -722.70879
Hartree 786.57968 1687.45911 581.80347 -52.15104 -38.46449 -469.50012
E(xc) -204.56551 -203.97261 -204.66143 -0.05242 -0.09388 -0.64412
Local -1442.19613 -3480.69911 -947.08180 118.01907 90.89600 1167.75516
n-local 15.06701 14.55517 15.33334 -0.01539 0.16364 0.71237
augment 7.60405 6.94036 7.77763 0.00393 0.05964 0.77515
Kinetic 751.78402 733.57422 755.14754 -0.64822 3.16515 23.61742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0677991 -2.2477576 -3.6083216 -0.5531536 0.1104520 0.0070780
in kB -4.9151582 -3.6013063 -5.7811711 -0.8862501 0.1769637 0.0113402
external PRESSURE = -4.7658785 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.191E+03 0.642E+02 0.375E+02 -.209E+03 -.727E+02 -.150E+01 0.177E+02 0.848E+01 0.411E-04 -.177E-03 -.534E-04
-.119E+03 -.434E+02 0.170E+03 0.121E+03 0.447E+02 -.189E+03 -.234E+01 -.133E+01 0.199E+02 0.567E-04 0.123E-03 -.338E-03
0.684E+02 0.639E+02 -.195E+03 -.632E+02 -.701E+02 0.215E+03 -.517E+01 0.619E+01 -.201E+02 -.812E-04 -.171E-04 0.201E-03
0.949E+02 -.151E+03 0.125E+02 -.108E+03 0.160E+03 -.208E+02 0.130E+02 -.976E+01 0.823E+01 -.601E-04 0.195E-03 -.182E-04
0.118E+03 0.139E+03 -.132E+02 -.120E+03 -.141E+03 0.130E+02 0.260E+01 0.218E+01 0.255E+00 0.305E-03 -.933E-04 -.201E-03
-.169E+03 0.762E+02 0.374E+02 0.172E+03 -.770E+02 -.374E+02 -.338E+01 0.768E+00 -.404E-01 -.339E-03 -.477E-04 -.905E-05
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.137E+03 0.172E+01 -.164E+01 -.235E+01 0.851E-04 0.172E-03 -.949E-04
-.777E+02 -.154E+03 0.549E+02 0.798E+02 0.156E+03 -.558E+02 -.211E+01 -.277E+01 0.998E+00 -.123E-03 -.163E-03 0.766E-05
0.109E+02 0.417E+02 -.286E+02 -.110E+02 -.443E+02 0.304E+02 0.659E-01 0.262E+01 -.184E+01 -.606E-05 -.441E-04 0.197E-04
0.457E+02 0.143E+02 0.273E+02 -.481E+02 -.142E+02 -.292E+02 0.241E+01 -.103E+00 0.200E+01 -.175E-04 -.540E-05 -.102E-04
-.313E+02 0.245E+02 0.392E+02 0.327E+02 -.259E+02 -.418E+02 -.132E+01 0.135E+01 0.263E+01 0.112E-05 -.154E-04 -.318E-04
-.454E+02 0.728E+01 -.295E+02 0.474E+02 -.714E+01 0.319E+02 -.198E+01 -.133E+00 -.243E+01 0.219E-04 -.377E-05 0.275E-04
0.514E+02 -.146E+02 -.103E+02 -.545E+02 0.151E+02 0.101E+02 0.314E+01 -.513E+00 0.215E+00 -.271E-04 0.320E-05 0.217E-04
-.631E+01 -.237E+02 -.488E+02 0.756E+01 0.249E+02 0.516E+02 -.124E+01 -.121E+01 -.269E+01 0.143E-04 0.237E-04 0.428E-04
0.468E+01 -.205E+02 0.283E+02 -.329E+01 0.226E+02 -.326E+02 -.147E+01 -.198E+01 0.438E+01 0.198E-04 0.347E-05 0.307E-04
0.940E+00 -.320E+02 0.431E+02 -.163E+01 0.336E+02 -.457E+02 0.689E+00 -.171E+01 0.265E+01 0.592E-05 0.232E-04 -.270E-04
-.397E+02 -.323E+02 -.194E+02 0.419E+02 0.336E+02 0.211E+02 -.218E+01 -.140E+01 -.176E+01 0.222E-06 0.161E-04 0.699E-05
0.199E+02 -.119E+02 -.111E+02 -.215E+02 0.999E+01 0.154E+02 0.153E+01 0.202E+01 -.437E+01 0.297E-04 0.998E-05 0.106E-04
-----------------------------------------------------------------------------------------------
-.244E+01 -.102E+02 -.141E+02 -.355E-14 -.480E-13 0.622E-13 0.245E+01 0.103E+02 0.142E+02 -.738E-04 0.301E-05 -.415E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71745 2.18614 4.89555 -0.003835 0.050686 -0.000610
5.59940 4.59594 4.00091 0.013888 -0.004095 0.093171
3.29069 3.52153 6.78346 -0.016812 -0.011690 -0.101234
3.68155 5.84654 5.44219 0.140888 -0.038511 -0.080966
3.33015 2.21060 5.77937 -0.004376 -0.021565 0.015869
6.02842 3.07261 4.44565 -0.010414 -0.020362 -0.002833
2.98735 5.14250 6.75525 0.011273 -0.064534 0.010408
5.04736 6.04853 4.53631 -0.022120 -0.045600 0.002592
3.29716 0.99348 6.63267 -0.000929 0.035717 -0.026922
2.17582 2.26633 4.83259 0.041703 -0.003839 0.052998
6.63417 2.44492 3.24773 0.009457 -0.092414 0.015540
6.97241 3.14033 5.59908 0.013088 0.001985 -0.028154
1.52321 5.38125 6.65605 -0.004253 0.000433 -0.004927
3.56447 5.70827 8.00190 0.007563 0.016472 0.015258
3.33003 8.45726 4.17352 -0.087468 0.116353 0.081789
4.72713 6.83877 3.32204 -0.003545 -0.050166 0.055640
6.08763 6.71090 5.37855 -0.029259 -0.028842 -0.022058
3.10647 8.15927 4.82775 -0.054849 0.159972 -0.075560
-----------------------------------------------------------------------------------
total drift: 0.002672 0.013135 0.016637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2714925743 eV
energy without entropy= -91.2866250185 energy(sigma->0) = -91.27653672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.213
2 1.237 2.972 0.005 4.214
3 1.238 2.964 0.005 4.208
4 1.236 2.973 0.005 4.213
5 0.672 0.952 0.301 1.925
6 0.672 0.957 0.305 1.934
7 0.673 0.956 0.304 1.933
8 0.673 0.953 0.302 1.928
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 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 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.917
User time (sec): 161.057
System time (sec): 0.860
Elapsed time (sec): 162.069
Maximum memory used (kb): 888336.
Average memory used (kb): N/A
Minor page faults: 180602
Major page faults: 0
Voluntary context switches: 2270