./iterations/neb0_image05_iter14_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 21:06:48
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 0.469 0.228 0.483- 5 1.64 6 1.64
2 0.556 0.464 0.384- 6 1.68 8 1.70
3 0.332 0.366 0.668- 5 1.66 7 1.67
4 0.330 0.636 0.572- 18 1.25 7 1.76
5 0.331 0.231 0.572- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.603 0.312 0.439- 11 1.49 12 1.50 1 1.64 2 1.68
7 0.280 0.523 0.696- 14 1.54 13 1.54 3 1.67 4 1.76
8 0.511 0.625 0.414- 17 1.49 16 1.51 2 1.70
9 0.331 0.113 0.663- 5 1.49
10 0.215 0.234 0.479- 5 1.49
11 0.667 0.237 0.327- 6 1.49
12 0.695 0.328 0.555- 6 1.50
13 0.127 0.510 0.708- 7 1.54
14 0.344 0.553 0.833- 7 1.54
15 0.355 0.788 0.392-
16 0.551 0.691 0.285- 8 1.51
17 0.588 0.679 0.529- 8 1.49
18 0.325 0.754 0.532- 4 1.25
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)
0.469183680 0.227788260 0.483080940
0.556411450 0.463899220 0.384340930
0.332024200 0.366245960 0.668288280
0.329798970 0.636121580 0.571839150
0.331470430 0.230970170 0.572052520
0.602967570 0.312279590 0.438904160
0.279977200 0.522542040 0.696119630
0.510775580 0.625055690 0.413897040
0.330559820 0.113457500 0.662982160
0.214924260 0.234058130 0.478775210
0.667090430 0.237487820 0.326954680
0.695302460 0.327989600 0.555428570
0.126866050 0.509975720 0.707586070
0.343596110 0.552549900 0.832642990
0.354611830 0.787885970 0.391927220
0.551424570 0.690891200 0.284617720
0.588028110 0.678843430 0.529397590
0.325073430 0.754476160 0.532223140
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)
0.46918368 0.22778826 0.48308094
0.55641145 0.46389922 0.38434093
0.33202420 0.36624596 0.66828828
0.32979897 0.63612158 0.57183915
0.33147043 0.23097017 0.57205252
0.60296757 0.31227959 0.43890416
0.27997720 0.52254204 0.69611963
0.51077558 0.62505569 0.41389704
0.33055982 0.11345750 0.66298216
0.21492426 0.23405813 0.47877521
0.66709043 0.23748782 0.32695468
0.69530246 0.32798960 0.55542857
0.12686605 0.50997572 0.70758607
0.34359611 0.55254990 0.83264299
0.35461183 0.78788597 0.39192722
0.55142457 0.69089120 0.28461772
0.58802811 0.67884343 0.52939759
0.32507343 0.75447616 0.53222314
position of ions in cartesian coordinates (Angst):
4.69183680 2.27788260 4.83080940
5.56411450 4.63899220 3.84340930
3.32024200 3.66245960 6.68288280
3.29798970 6.36121580 5.71839150
3.31470430 2.30970170 5.72052520
6.02967570 3.12279590 4.38904160
2.79977200 5.22542040 6.96119630
5.10775580 6.25055690 4.13897040
3.30559820 1.13457500 6.62982160
2.14924260 2.34058130 4.78775210
6.67090430 2.37487820 3.26954680
6.95302460 3.27989600 5.55428570
1.26866050 5.09975720 7.07586070
3.43596110 5.52549900 8.32642990
3.54611830 7.87885970 3.91927220
5.51424570 6.90891200 2.84617720
5.88028110 6.78843430 5.29397590
3.25073430 7.54476160 5.32223140
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4066 (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) : 0.3560076E+03 (-0.1420166E+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 = 901.02254223
-Hartree energ DENC = -2717.42929529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94109137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01375213
eigenvalues EBANDS = -259.23782185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.00758231 eV
energy without entropy = 356.02133445 energy(sigma->0) = 356.01216636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3511135E+03 (-0.3395192E+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 = 901.02254223
-Hartree energ DENC = -2717.42929529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94109137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00628461
eigenvalues EBANDS = -610.37135749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.89408342 eV
energy without entropy = 4.88779881 energy(sigma->0) = 4.89198855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9596226E+02 (-0.9539313E+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 = 901.02254223
-Hartree energ DENC = -2717.42929529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94109137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01260274
eigenvalues EBANDS = -706.33993182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06817279 eV
energy without entropy = -91.08077553 energy(sigma->0) = -91.07237370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4775311E+01 (-0.4755686E+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 = 901.02254223
-Hartree energ DENC = -2717.42929529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94109137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160253
eigenvalues EBANDS = -711.11424283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84348400 eV
energy without entropy = -95.85508653 energy(sigma->0) = -95.84735151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1100842E+00 (-0.1100252E+00)
number of electron 49.9999976 magnetization
augmentation part 2.6257096 magnetization
Broyden mixing:
rms(total) = 0.20929E+01 rms(broyden)= 0.20919E+01
rms(prec ) = 0.26086E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2717.42929529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.94109137
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160134
eigenvalues EBANDS = -711.22432582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95356818 eV
energy without entropy = -95.96516953 energy(sigma->0) = -95.95743530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8017480E+01 (-0.3096618E+01)
number of electron 49.9999980 magnetization
augmentation part 2.0074766 magnetization
Broyden mixing:
rms(total) = 0.10879E+01 rms(broyden)= 0.10874E+01
rms(prec ) = 0.12168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2814.16126836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.30838252
PAW double counting = 2914.52792876 -2852.72686136
entropy T*S EENTRO = 0.01164359
eigenvalues EBANDS = -611.55360674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.93608819 eV
energy without entropy = -87.94773177 energy(sigma->0) = -87.93996938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6944614E+00 (-0.1638303E+00)
number of electron 49.9999981 magnetization
augmentation part 1.9584584 magnetization
Broyden mixing:
rms(total) = 0.47309E+00 rms(broyden)= 0.47303E+00
rms(prec ) = 0.57716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
1.0394 1.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2829.27846101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70068093
PAW double counting = 4139.94781590 -4078.10561208
entropy T*S EENTRO = 0.01164769
eigenvalues EBANDS = -597.17539167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.24162682 eV
energy without entropy = -87.25327452 energy(sigma->0) = -87.24550939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3370139E+00 (-0.6643822E-01)
number of electron 49.9999980 magnetization
augmentation part 1.9758678 magnetization
Broyden mixing:
rms(total) = 0.16994E+00 rms(broyden)= 0.16991E+00
rms(prec ) = 0.22770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.1249 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2844.10135512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.91358086
PAW double counting = 4775.55178190 -4713.69326187
entropy T*S EENTRO = 0.01164797
eigenvalues EBANDS = -583.24470007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.90461292 eV
energy without entropy = -86.91626088 energy(sigma->0) = -86.90849557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7356162E-01 (-0.1489260E-01)
number of electron 49.9999980 magnetization
augmentation part 1.9689875 magnetization
Broyden mixing:
rms(total) = 0.52906E-01 rms(broyden)= 0.52878E-01
rms(prec ) = 0.89866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.2535 0.9989 0.9989 1.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2859.23516681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84537661
PAW double counting = 4994.82873752 -4933.02150941
entropy T*S EENTRO = 0.01165470
eigenvalues EBANDS = -568.91783733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83105129 eV
energy without entropy = -86.84270600 energy(sigma->0) = -86.83493619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7578670E-02 (-0.2302576E-02)
number of electron 49.9999980 magnetization
augmentation part 1.9685907 magnetization
Broyden mixing:
rms(total) = 0.26177E-01 rms(broyden)= 0.26169E-01
rms(prec ) = 0.55974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
2.3099 1.7647 1.0183 1.0183 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2864.10957756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05217676
PAW double counting = 5005.32422293 -4943.51840724
entropy T*S EENTRO = 0.01165824
eigenvalues EBANDS = -564.24123918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.82347262 eV
energy without entropy = -86.83513087 energy(sigma->0) = -86.82735870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4941623E-03 (-0.8200210E-03)
number of electron 49.9999980 magnetization
augmentation part 1.9674780 magnetization
Broyden mixing:
rms(total) = 0.16800E-01 rms(broyden)= 0.16796E-01
rms(prec ) = 0.39316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.4555 2.1684 0.9689 0.9689 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2867.11883288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14217073
PAW double counting = 4991.04295477 -4929.22997314
entropy T*S EENTRO = 0.01165952
eigenvalues EBANDS = -561.32963920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.82396678 eV
energy without entropy = -86.83562630 energy(sigma->0) = -86.82785329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3059361E-02 (-0.3649819E-03)
number of electron 49.9999980 magnetization
augmentation part 1.9683606 magnetization
Broyden mixing:
rms(total) = 0.96702E-02 rms(broyden)= 0.96663E-02
rms(prec ) = 0.24558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.6004 2.6004 1.2236 1.0401 1.0401 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2869.65780465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19821077
PAW double counting = 4970.32235640 -4908.49523060
entropy T*S EENTRO = 0.01165933
eigenvalues EBANDS = -558.86391082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.82702615 eV
energy without entropy = -86.83868548 energy(sigma->0) = -86.83091259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4224504E-02 (-0.1571719E-03)
number of electron 49.9999980 magnetization
augmentation part 1.9695663 magnetization
Broyden mixing:
rms(total) = 0.74602E-02 rms(broyden)= 0.74587E-02
rms(prec ) = 0.14435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
3.4632 2.5895 1.9485 0.9420 1.0221 1.0221 1.0035 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2871.64565299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22357902
PAW double counting = 4956.00602849 -4894.16779972
entropy T*S EENTRO = 0.01165940
eigenvalues EBANDS = -556.91675828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83125065 eV
energy without entropy = -86.84291005 energy(sigma->0) = -86.83513711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2767835E-02 (-0.8522793E-04)
number of electron 49.9999980 magnetization
augmentation part 1.9681623 magnetization
Broyden mixing:
rms(total) = 0.35606E-02 rms(broyden)= 0.35591E-02
rms(prec ) = 0.73799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
4.6119 2.5811 2.1769 1.5182 0.9504 1.0010 1.0010 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.00830014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25369325
PAW double counting = 4962.34276597 -4900.50528140
entropy T*S EENTRO = 0.01165985
eigenvalues EBANDS = -555.58624943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83401848 eV
energy without entropy = -86.84567834 energy(sigma->0) = -86.83790510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2500251E-02 (-0.5832390E-04)
number of electron 49.9999980 magnetization
augmentation part 1.9677786 magnetization
Broyden mixing:
rms(total) = 0.38323E-02 rms(broyden)= 0.38303E-02
rms(prec ) = 0.57255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
5.4926 2.6999 2.3120 1.5914 0.9961 0.9961 1.0266 1.0266 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.40304339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25121352
PAW double counting = 4962.91267677 -4901.07606236
entropy T*S EENTRO = 0.01165995
eigenvalues EBANDS = -555.19065664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83651874 eV
energy without entropy = -86.84817869 energy(sigma->0) = -86.84040539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8154609E-03 (-0.1721978E-04)
number of electron 49.9999980 magnetization
augmentation part 1.9682843 magnetization
Broyden mixing:
rms(total) = 0.22683E-02 rms(broyden)= 0.22673E-02
rms(prec ) = 0.34618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
5.8079 2.5736 2.5736 1.5489 1.1123 1.1123 0.9010 1.0235 1.0235 0.9842
0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.44762192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24831323
PAW double counting = 4963.00091616 -4901.16374125
entropy T*S EENTRO = 0.01165999
eigenvalues EBANDS = -555.14455383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83733420 eV
energy without entropy = -86.84899418 energy(sigma->0) = -86.84122086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.6909642E-03 (-0.2211454E-04)
number of electron 49.9999980 magnetization
augmentation part 1.9680036 magnetization
Broyden mixing:
rms(total) = 0.22712E-02 rms(broyden)= 0.22696E-02
rms(prec ) = 0.31668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8115
6.4126 2.6867 2.5809 1.9497 1.0235 1.0235 1.0723 1.0723 1.0106 1.0106
0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.50889273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24899243
PAW double counting = 4963.41811409 -4901.58128109
entropy T*S EENTRO = 0.01165990
eigenvalues EBANDS = -555.08431119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83802516 eV
energy without entropy = -86.84968506 energy(sigma->0) = -86.84191180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3843038E-03 (-0.9972292E-05)
number of electron 49.9999980 magnetization
augmentation part 1.9685127 magnetization
Broyden mixing:
rms(total) = 0.14657E-02 rms(broyden)= 0.14649E-02
rms(prec ) = 0.19523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
6.9509 3.2999 2.5030 2.1063 1.4702 0.9154 0.9154 1.0183 1.0183 1.0063
1.0063 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.39044038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24140512
PAW double counting = 4961.50844528 -4899.67025647
entropy T*S EENTRO = 0.01165973
eigenvalues EBANDS = -555.19691616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83840947 eV
energy without entropy = -86.85006920 energy(sigma->0) = -86.84229604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1310605E-03 (-0.2267557E-05)
number of electron 49.9999980 magnetization
augmentation part 1.9684782 magnetization
Broyden mixing:
rms(total) = 0.81062E-03 rms(broyden)= 0.81031E-03
rms(prec ) = 0.10793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
7.1906 3.5426 2.5023 2.5023 1.6574 0.9407 1.0057 1.0057 1.0391 1.0391
1.0558 1.0558 0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.42222816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24265095
PAW double counting = 4962.03289521 -4900.19507935
entropy T*S EENTRO = 0.01165982
eigenvalues EBANDS = -555.16613242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83854053 eV
energy without entropy = -86.85020034 energy(sigma->0) = -86.84242713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1417251E-03 (-0.4735898E-05)
number of electron 49.9999980 magnetization
augmentation part 1.9681527 magnetization
Broyden mixing:
rms(total) = 0.78989E-03 rms(broyden)= 0.78908E-03
rms(prec ) = 0.10213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
7.4043 4.1411 2.5589 2.5589 1.7082 0.9836 0.9836 1.3428 1.0346 1.0346
1.0224 1.0224 0.9342 0.9342 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.43157599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24354929
PAW double counting = 4962.68420685 -4900.84686299
entropy T*S EENTRO = 0.01165991
eigenvalues EBANDS = -555.15735274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83868225 eV
energy without entropy = -86.85034216 energy(sigma->0) = -86.84256889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1957921E-04 (-0.5008947E-06)
number of electron 49.9999980 magnetization
augmentation part 1.9682256 magnetization
Broyden mixing:
rms(total) = 0.38732E-03 rms(broyden)= 0.38728E-03
rms(prec ) = 0.50163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
7.6168 4.3446 2.5558 2.4638 2.0074 1.0547 1.0547 1.3898 0.9965 0.9965
0.9182 0.9182 1.0044 1.0044 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.41657263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24278961
PAW double counting = 4962.51918173 -4900.68165066
entropy T*S EENTRO = 0.01165985
eigenvalues EBANDS = -555.17180316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83870183 eV
energy without entropy = -86.85036168 energy(sigma->0) = -86.84258845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1383248E-04 (-0.7443376E-06)
number of electron 49.9999980 magnetization
augmentation part 1.9682954 magnetization
Broyden mixing:
rms(total) = 0.17370E-03 rms(broyden)= 0.17308E-03
rms(prec ) = 0.22427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.8048 4.5963 2.6446 2.6446 1.9989 1.6026 1.0473 1.0473 1.0042 1.0042
1.0058 1.0058 1.0280 1.0280 0.9901 0.7910 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.41793961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24298451
PAW double counting = 4962.59528036 -4900.75774069
entropy T*S EENTRO = 0.01165984
eigenvalues EBANDS = -555.17065349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83871566 eV
energy without entropy = -86.85037550 energy(sigma->0) = -86.84260228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7532003E-05 (-0.1524228E-06)
number of electron 49.9999980 magnetization
augmentation part 1.9682954 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.02254223
-Hartree energ DENC = -2873.42249392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24323842
PAW double counting = 4962.51128555 -4900.67384195
entropy T*S EENTRO = 0.01165985
eigenvalues EBANDS = -555.16626457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.83872319 eV
energy without entropy = -86.85038305 energy(sigma->0) = -86.84260981
--------------------------------------------------------------------------------------------------------
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 -79.7455 2 -79.9588 3 -79.6876 4 -79.5584 5 -93.2021
6 -93.3742 7 -93.3918 8 -94.0059 9 -39.7496 10 -39.7295
11 -39.8769 12 -39.8220 13 -39.5505 14 -39.4836 15 -38.2599
16 -39.8670 17 -40.0403 18 -41.4407
E-fermi : -4.6728 XC(G=0): -2.6820 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1537 2.00000
2 -23.6843 2.00000
3 -23.3963 2.00000
4 -22.6337 2.00000
5 -14.1143 2.00000
6 -13.2430 2.00000
7 -12.5569 2.00000
8 -11.0820 2.00000
9 -10.5330 2.00000
10 -9.8175 2.00000
11 -9.4192 2.00000
12 -9.1766 2.00000
13 -9.0211 2.00000
14 -8.6995 2.00000
15 -8.3701 2.00000
16 -8.1230 2.00000
17 -7.8950 2.00000
18 -7.4314 2.00000
19 -7.1573 2.00000
20 -6.9626 2.00000
21 -6.9216 2.00000
22 -6.3567 2.00000
23 -6.1592 2.00000
24 -5.8279 2.00000
25 -4.8336 1.98224
26 -2.0443 -0.00000
27 -0.1472 -0.00000
28 0.2226 -0.00000
29 0.4623 -0.00000
30 0.5044 -0.00000
31 0.6138 -0.00000
32 1.1956 0.00000
33 1.3403 0.00000
34 1.4283 0.00000
35 1.6273 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.6848 2.00000
3 -23.3969 2.00000
4 -22.6342 2.00000
5 -14.1145 2.00000
6 -13.2432 2.00000
7 -12.5573 2.00000
8 -11.0825 2.00000
9 -10.5317 2.00000
10 -9.8186 2.00000
11 -9.4217 2.00000
12 -9.1769 2.00000
13 -9.0208 2.00000
14 -8.6990 2.00000
15 -8.3706 2.00000
16 -8.1238 2.00000
17 -7.8967 2.00000
18 -7.4327 2.00000
19 -7.1577 2.00000
20 -6.9643 2.00000
21 -6.9229 2.00000
22 -6.3547 2.00000
23 -6.1588 2.00000
24 -5.8332 2.00000
25 -4.8344 1.98416
26 -2.0414 -0.00000
27 -0.1144 -0.00000
28 0.3694 -0.00000
29 0.4328 -0.00000
30 0.5666 -0.00000
31 0.6237 -0.00000
32 0.8776 0.00000
33 1.2925 0.00000
34 1.4237 0.00000
35 1.5450 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1542 2.00000
2 -23.6847 2.00000
3 -23.3969 2.00000
4 -22.6342 2.00000
5 -14.1135 2.00000
6 -13.2427 2.00000
7 -12.5608 2.00000
8 -11.0836 2.00000
9 -10.5287 2.00000
10 -9.8101 2.00000
11 -9.4203 2.00000
12 -9.1835 2.00000
13 -9.0220 2.00000
14 -8.7095 2.00000
15 -8.3702 2.00000
16 -8.1286 2.00000
17 -7.8941 2.00000
18 -7.4317 2.00000
19 -7.1421 2.00000
20 -6.9633 2.00000
21 -6.9209 2.00000
22 -6.3565 2.00000
23 -6.1555 2.00000
24 -5.8291 2.00000
25 -4.8496 2.01700
26 -2.0360 -0.00000
27 -0.2140 -0.00000
28 0.2287 -0.00000
29 0.4306 -0.00000
30 0.5181 -0.00000
31 0.9765 0.00000
32 1.0733 0.00000
33 1.1483 0.00000
34 1.4602 0.00000
35 1.4673 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1542 2.00000
2 -23.6847 2.00000
3 -23.3968 2.00000
4 -22.6342 2.00000
5 -14.1145 2.00000
6 -13.2431 2.00000
7 -12.5572 2.00000
8 -11.0826 2.00000
9 -10.5329 2.00000
10 -9.8177 2.00000
11 -9.4198 2.00000
12 -9.1778 2.00000
13 -9.0209 2.00000
14 -8.7004 2.00000
15 -8.3689 2.00000
16 -8.1257 2.00000
17 -7.8958 2.00000
18 -7.4331 2.00000
19 -7.1576 2.00000
20 -6.9618 2.00000
21 -6.9223 2.00000
22 -6.3571 2.00000
23 -6.1601 2.00000
24 -5.8303 2.00000
25 -4.8339 1.98283
26 -2.0447 -0.00000
27 -0.1337 -0.00000
28 0.3708 -0.00000
29 0.4761 -0.00000
30 0.5037 -0.00000
31 0.7359 0.00000
32 0.8120 0.00000
33 1.2600 0.00000
34 1.4736 0.00000
35 1.5122 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.6847 2.00000
3 -23.3968 2.00000
4 -22.6342 2.00000
5 -14.1136 2.00000
6 -13.2427 2.00000
7 -12.5609 2.00000
8 -11.0835 2.00000
9 -10.5273 2.00000
10 -9.8105 2.00000
11 -9.4223 2.00000
12 -9.1832 2.00000
13 -9.0211 2.00000
14 -8.7086 2.00000
15 -8.3701 2.00000
16 -8.1286 2.00000
17 -7.8952 2.00000
18 -7.4318 2.00000
19 -7.1418 2.00000
20 -6.9644 2.00000
21 -6.9212 2.00000
22 -6.3536 2.00000
23 -6.1547 2.00000
24 -5.8336 2.00000
25 -4.8498 2.01749
26 -2.0336 -0.00000
27 -0.1912 -0.00000
28 0.3732 -0.00000
29 0.4461 -0.00000
30 0.6403 -0.00000
31 0.8297 0.00000
32 0.9643 0.00000
33 1.1562 0.00000
34 1.3122 0.00000
35 1.4391 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1540 2.00000
2 -23.6847 2.00000
3 -23.3969 2.00000
4 -22.6342 2.00000
5 -14.1136 2.00000
6 -13.2425 2.00000
7 -12.5610 2.00000
8 -11.0837 2.00000
9 -10.5285 2.00000
10 -9.8099 2.00000
11 -9.4205 2.00000
12 -9.1840 2.00000
13 -9.0212 2.00000
14 -8.7101 2.00000
15 -8.3683 2.00000
16 -8.1307 2.00000
17 -7.8940 2.00000
18 -7.4325 2.00000
19 -7.1418 2.00000
20 -6.9620 2.00000
21 -6.9206 2.00000
22 -6.3562 2.00000
23 -6.1555 2.00000
24 -5.8309 2.00000
25 -4.8491 2.01612
26 -2.0365 -0.00000
27 -0.2171 -0.00000
28 0.3369 -0.00000
29 0.5312 -0.00000
30 0.5734 -0.00000
31 0.8814 0.00000
32 0.9284 0.00000
33 1.1936 0.00000
34 1.3285 0.00000
35 1.3738 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1541 2.00000
2 -23.6847 2.00000
3 -23.3969 2.00000
4 -22.6342 2.00000
5 -14.1145 2.00000
6 -13.2432 2.00000
7 -12.5575 2.00000
8 -11.0824 2.00000
9 -10.5314 2.00000
10 -9.8183 2.00000
11 -9.4219 2.00000
12 -9.1777 2.00000
13 -9.0200 2.00000
14 -8.6994 2.00000
15 -8.3688 2.00000
16 -8.1258 2.00000
17 -7.8966 2.00000
18 -7.4337 2.00000
19 -7.1572 2.00000
20 -6.9627 2.00000
21 -6.9228 2.00000
22 -6.3541 2.00000
23 -6.1589 2.00000
24 -5.8351 2.00000
25 -4.8343 1.98387
26 -2.0418 -0.00000
27 -0.1083 -0.00000
28 0.4227 -0.00000
29 0.5072 -0.00000
30 0.5442 -0.00000
31 0.7355 0.00000
32 1.0428 0.00000
33 1.1919 0.00000
34 1.2308 0.00000
35 1.3903 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1537 2.00000
2 -23.6844 2.00000
3 -23.3965 2.00000
4 -22.6338 2.00000
5 -14.1134 2.00000
6 -13.2423 2.00000
7 -12.5608 2.00000
8 -11.0831 2.00000
9 -10.5268 2.00000
10 -9.8100 2.00000
11 -9.4222 2.00000
12 -9.1836 2.00000
13 -9.0200 2.00000
14 -8.7086 2.00000
15 -8.3681 2.00000
16 -8.1305 2.00000
17 -7.8947 2.00000
18 -7.4323 2.00000
19 -7.1408 2.00000
20 -6.9625 2.00000
21 -6.9202 2.00000
22 -6.3525 2.00000
23 -6.1540 2.00000
24 -5.8349 2.00000
25 -4.8492 2.01629
26 -2.0339 -0.00000
27 -0.1899 -0.00000
28 0.4415 -0.00000
29 0.4975 -0.00000
30 0.6142 -0.00000
31 0.9339 0.00000
32 1.0794 0.00000
33 1.1857 0.00000
34 1.2407 0.00000
35 1.4139 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
13.689 -16.773 -0.041 -0.022 0.002 0.052 0.028 -0.002
-16.773 20.583 0.053 0.028 -0.002 -0.067 -0.035 0.003
-0.041 0.053 -10.258 0.012 -0.037 12.673 -0.016 0.050
-0.022 0.028 0.012 -10.263 0.062 -0.016 12.680 -0.083
0.002 -0.002 -0.037 0.062 -10.359 0.050 -0.083 12.808
0.052 -0.067 12.673 -0.016 0.050 -15.576 0.021 -0.067
0.028 -0.035 -0.016 12.680 -0.083 0.021 -15.585 0.112
-0.002 0.003 0.050 -0.083 12.808 -0.067 0.112 -15.758
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.146 0.075 -0.008 0.059 0.030 -0.003
0.575 0.140 0.135 0.070 -0.005 0.027 0.014 -0.001
0.146 0.135 2.265 -0.023 0.071 0.277 -0.016 0.051
0.075 0.070 -0.023 2.295 -0.124 -0.016 0.288 -0.085
-0.008 -0.005 0.071 -0.124 2.465 0.051 -0.085 0.416
0.059 0.027 0.277 -0.016 0.051 0.038 -0.005 0.014
0.030 0.014 -0.016 0.288 -0.085 -0.005 0.042 -0.024
-0.003 -0.001 0.051 -0.085 0.416 0.014 -0.024 0.078
------------------------ 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 -63.86830 1174.50474 -209.61599 -96.51739 -67.08674 -641.62421
Hartree 692.92819 1581.18743 599.30682 -60.01733 -43.75232 -446.22199
E(xc) -201.58882 -200.55423 -201.72160 -0.21572 -0.26418 -0.61350
Local -1211.41539 -3303.55498 -982.60954 152.10682 108.80292 1071.17831
n-local 13.79387 16.94830 18.69501 -0.07683 0.43105 1.29362
augment 7.58798 5.52689 7.39994 0.46961 0.08448 0.62395
Kinetic 746.87823 703.08328 751.93204 7.26421 3.60278 16.70077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1511752 -15.3255037 -9.0802725 3.0133495 1.8179954 1.3369689
in kB -13.0596281 -24.5541745 -14.5482068 4.8279203 2.9127510 2.1420613
external PRESSURE = -17.3873365 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
-----------------------------------------------------------------------------------------------
-.305E+02 0.179E+03 0.630E+02 0.312E+02 -.196E+03 -.720E+02 -.555E+00 0.169E+02 0.895E+01 -.492E-04 0.907E-04 0.339E-03
-.819E+02 -.445E+02 0.144E+03 0.836E+02 0.445E+02 -.161E+03 -.256E+01 0.883E+00 0.176E+02 0.106E-03 0.284E-03 -.195E-03
0.411E+02 0.474E+02 -.155E+03 -.315E+02 -.513E+02 0.170E+03 -.961E+01 0.454E+01 -.152E+02 -.112E-03 -.123E-04 -.213E-03
0.661E+02 -.126E+03 -.484E+01 -.608E+02 0.127E+03 -.881E+01 -.515E+01 -.128E+01 0.137E+02 0.301E-03 0.127E-03 0.221E-04
0.118E+03 0.133E+03 -.132E+02 -.121E+03 -.135E+03 0.131E+02 0.232E+01 0.251E+01 0.310E+00 -.485E-03 -.329E-03 0.205E-03
-.166E+03 0.636E+02 0.305E+02 0.169E+03 -.658E+02 -.294E+02 -.344E+01 0.257E+01 -.105E+01 0.307E-03 0.801E-03 -.298E-03
0.925E+02 -.681E+02 -.122E+03 -.952E+02 0.673E+02 0.127E+03 0.264E+01 0.113E+01 -.515E+01 0.500E-04 0.521E-03 -.147E-03
-.822E+01 -.125E+03 0.478E+02 0.210E+02 0.130E+03 -.499E+02 -.127E+02 -.468E+01 0.200E+01 0.157E-03 -.446E-03 -.165E-04
0.995E+01 0.406E+02 -.293E+02 -.998E+01 -.431E+02 0.312E+02 0.585E-02 0.253E+01 -.198E+01 -.357E-04 -.748E-04 0.291E-05
0.447E+02 0.140E+02 0.267E+02 -.472E+02 -.139E+02 -.286E+02 0.245E+01 -.588E-01 0.198E+01 -.183E-04 -.437E-04 0.377E-04
-.314E+02 0.262E+02 0.353E+02 0.327E+02 -.276E+02 -.377E+02 -.136E+01 0.164E+01 0.239E+01 0.213E-04 -.299E-04 -.336E-04
-.433E+02 0.423E+01 -.297E+02 0.451E+02 -.387E+01 0.320E+02 -.194E+01 -.314E+00 -.245E+01 0.222E-04 0.295E-04 0.328E-04
0.477E+02 -.424E+01 -.153E+02 -.498E+02 0.432E+01 0.153E+02 0.285E+01 0.302E+00 -.242E+00 -.241E-04 0.132E-04 0.255E-04
-.751E+01 -.149E+02 -.469E+02 0.841E+01 0.155E+02 0.487E+02 -.122E+01 -.498E+00 -.260E+01 0.162E-04 0.674E-04 0.508E-05
0.114E+02 -.248E+02 0.247E+02 -.111E+02 0.245E+02 -.242E+02 0.271E+00 -.503E+00 0.679E+00 0.466E-04 0.312E-04 0.177E-04
-.141E+02 -.269E+02 0.375E+02 0.147E+02 0.280E+02 -.399E+02 -.796E+00 -.141E+01 0.259E+01 0.346E-04 0.102E-04 0.536E-06
-.341E+02 -.280E+02 -.228E+02 0.357E+02 0.291E+02 0.252E+02 -.161E+01 -.118E+01 -.247E+01 -.257E-04 0.710E-05 -.245E-05
0.152E+02 -.668E+02 0.988E+01 -.151E+02 0.663E+02 -.108E+02 0.168E+00 -.228E+01 0.477E+00 0.356E-04 -.142E-03 0.128E-03
-----------------------------------------------------------------------------------------------
0.303E+02 -.208E+02 -.196E+02 0.231E-13 -.284E-13 0.355E-14 -.302E+02 0.209E+02 0.195E+02 0.348E-03 0.906E-03 -.896E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69184 2.27788 4.83081 0.199633 -0.048365 -0.080626
5.56411 4.63899 3.84341 -0.835624 0.926849 0.551371
3.32024 3.66246 6.68288 -0.075117 0.560328 -0.473197
3.29799 6.36122 5.71839 0.140960 0.125270 0.055792
3.31470 2.30970 5.72053 -0.001244 0.409102 0.230028
6.02968 3.12280 4.38904 -0.440934 0.377287 -0.017237
2.79977 5.22542 6.96120 0.018409 0.328952 -0.008452
5.10776 6.25056 4.13897 0.112870 0.683378 -0.047278
3.30560 1.13458 6.62982 -0.028129 -0.008601 -0.051362
2.14924 2.34058 4.78775 0.041869 -0.025628 0.072432
6.67090 2.37488 3.26955 -0.059418 0.200968 0.044416
6.95302 3.27990 5.55429 -0.066561 0.038780 -0.085300
1.26866 5.09976 7.07586 0.725117 0.379796 -0.188315
3.43596 5.52550 8.32643 -0.312775 0.140770 -0.725884
3.54612 7.87886 3.91927 0.552175 -0.869826 1.138406
5.51425 6.90891 2.84618 -0.172768 -0.367632 0.147674
5.88028 6.78843 5.29398 -0.059599 -0.107968 -0.090375
3.25073 7.54476 5.32223 0.261137 -2.743460 -0.472094
-----------------------------------------------------------------------------------
total drift: 0.006783 0.009477 -0.020787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.8387231943 eV
energy without entropy= -86.8503830466 energy(sigma->0) = -86.84260981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.238 2.929 0.004 4.171
3 1.237 2.954 0.005 4.195
4 1.262 2.815 0.004 4.081
5 0.672 0.949 0.299 1.920
6 0.671 0.936 0.289 1.896
7 0.667 0.880 0.243 1.790
8 0.683 0.809 0.170 1.662
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.145 0.001 0.000 0.146
14 0.146 0.001 0.000 0.146
15 0.119 0.000 0.000 0.119
16 0.146 0.001 0.000 0.147
17 0.149 0.001 0.000 0.150
18 0.095 0.002 0.000 0.097
--------------------------------------------------
tot 9.07 15.25 1.02 25.34
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.338
User time (sec): 161.955
System time (sec): 1.384
Elapsed time (sec): 163.519
Maximum memory used (kb): 884668.
Average memory used (kb): N/A
Minor page faults: 182440
Major page faults: 0
Voluntary context switches: 5339