./iterations/neb0_image04_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:33
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 0.470 0.230 0.483- 5 1.63 6 1.64
2 0.527 0.478 0.398- 6 1.64 8 1.66
3 0.334 0.373 0.658- 5 1.62 7 1.65
4 0.333 0.619 0.577- 18 0.96 7 1.63
5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.62 1 1.63
6 0.590 0.331 0.437- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.279 0.523 0.698- 14 1.49 13 1.49 4 1.63 3 1.65
8 0.517 0.643 0.403- 17 1.48 16 1.48 15 1.51 2 1.66
9 0.331 0.119 0.663- 5 1.48
10 0.216 0.233 0.482- 5 1.48
11 0.659 0.255 0.329- 6 1.49
12 0.689 0.335 0.549- 6 1.49
13 0.129 0.523 0.704- 7 1.49
14 0.340 0.562 0.828- 7 1.49
15 0.392 0.729 0.403- 8 1.51
16 0.569 0.688 0.272- 8 1.48
17 0.588 0.684 0.527- 8 1.48
18 0.314 0.709 0.548- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470424110 0.229937990 0.483044950
0.527376300 0.477822060 0.398096210
0.333759440 0.373118870 0.657614250
0.332838260 0.619320000 0.577293690
0.333096580 0.235621950 0.571535430
0.590455210 0.331235710 0.437011590
0.278507930 0.523425760 0.698027650
0.516676330 0.643443170 0.403296470
0.330648550 0.119279670 0.662734470
0.215715070 0.233424260 0.482031160
0.658893640 0.254652770 0.328736610
0.688746550 0.335147460 0.548697850
0.129260820 0.522888680 0.704496900
0.340403050 0.562486060 0.828015130
0.392423880 0.729299400 0.403008510
0.569389410 0.688175730 0.271966190
0.587568730 0.684365150 0.527016100
0.313902280 0.708873250 0.548434860
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)
0.47042411 0.22993799 0.48304495
0.52737630 0.47782206 0.39809621
0.33375944 0.37311887 0.65761425
0.33283826 0.61932000 0.57729369
0.33309658 0.23562195 0.57153543
0.59045521 0.33123571 0.43701159
0.27850793 0.52342576 0.69802765
0.51667633 0.64344317 0.40329647
0.33064855 0.11927967 0.66273447
0.21571507 0.23342426 0.48203116
0.65889364 0.25465277 0.32873661
0.68874655 0.33514746 0.54869785
0.12926082 0.52288868 0.70449690
0.34040305 0.56248606 0.82801513
0.39242388 0.72929940 0.40300851
0.56938941 0.68817573 0.27196619
0.58756873 0.68436515 0.52701610
0.31390228 0.70887325 0.54843486
position of ions in cartesian coordinates (Angst):
4.70424110 2.29937990 4.83044950
5.27376300 4.77822060 3.98096210
3.33759440 3.73118870 6.57614250
3.32838260 6.19320000 5.77293690
3.33096580 2.35621950 5.71535430
5.90455210 3.31235710 4.37011590
2.78507930 5.23425760 6.98027650
5.16676330 6.43443170 4.03296470
3.30648550 1.19279670 6.62734470
2.15715070 2.33424260 4.82031160
6.58893640 2.54652770 3.28736610
6.88746550 3.35147460 5.48697850
1.29260820 5.22888680 7.04496900
3.40403050 5.62486060 8.28015130
3.92423880 7.29299400 4.03008510
5.69389410 6.88175730 2.71966190
5.87568730 6.84365150 5.27016100
3.13902280 7.08873250 5.48434860
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1339
Maximum index for augmentation-charges 4070 (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) : 0.3724409E+03 (-0.1432861E+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 = 1065.67377446
-Hartree energ DENC = -2855.75298793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40863642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01397694
eigenvalues EBANDS = -270.59938867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.44087532 eV
energy without entropy = 372.45485226 energy(sigma->0) = 372.44553430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3676682E+03 (-0.3557583E+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 = 1065.67377446
-Hartree energ DENC = -2855.75298793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40863642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00534549
eigenvalues EBANDS = -638.28695290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.77263352 eV
energy without entropy = 4.76728803 energy(sigma->0) = 4.77085169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9972168E+02 (-0.9937331E+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 = 1065.67377446
-Hartree energ DENC = -2855.75298793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40863642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03296696
eigenvalues EBANDS = -738.03625166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.94904377 eV
energy without entropy = -94.98201073 energy(sigma->0) = -94.96003275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4571033E+01 (-0.4553772E+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 = 1065.67377446
-Hartree energ DENC = -2855.75298793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40863642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03130943
eigenvalues EBANDS = -742.60562732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.52007697 eV
energy without entropy = -99.55138639 energy(sigma->0) = -99.53051344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8750281E-01 (-0.8746702E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6920542 magnetization
Broyden mixing:
rms(total) = 0.22402E+01 rms(broyden)= 0.22391E+01
rms(prec ) = 0.27492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -2855.75298793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40863642
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03115541
eigenvalues EBANDS = -742.69297612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60757978 eV
energy without entropy = -99.63873519 energy(sigma->0) = -99.61796492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8620613E+01 (-0.3019705E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1363214 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
1.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -2958.86542048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08041934
PAW double counting = 3120.23485171 -3058.66816218
entropy T*S EENTRO = 0.02242629
eigenvalues EBANDS = -636.10000695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98696661 eV
energy without entropy = -91.00939290 energy(sigma->0) = -90.99444204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8677103E+00 (-0.1775496E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0444843 magnetization
Broyden mixing:
rms(total) = 0.48160E+00 rms(broyden)= 0.48153E+00
rms(prec ) = 0.59104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.1317 1.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -2986.19944774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20204223
PAW double counting = 4777.62381944 -4716.20322720
entropy T*S EENTRO = 0.02421067
eigenvalues EBANDS = -609.87557939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11925635 eV
energy without entropy = -90.14346702 energy(sigma->0) = -90.12732658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4043999E+00 (-0.5744875E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0654721 magnetization
Broyden mixing:
rms(total) = 0.16807E+00 rms(broyden)= 0.16806E+00
rms(prec ) = 0.23263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1815 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3001.44897709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42819894
PAW double counting = 5492.70756346 -5431.29595988
entropy T*S EENTRO = 0.02840321
eigenvalues EBANDS = -595.44301076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71485647 eV
energy without entropy = -89.74325967 energy(sigma->0) = -89.72432420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9395046E-01 (-0.1444786E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0709331 magnetization
Broyden mixing:
rms(total) = 0.45234E-01 rms(broyden)= 0.45205E-01
rms(prec ) = 0.92441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.3186 1.1578 1.1718 1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3017.61778007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43306760
PAW double counting = 5786.01655942 -5724.65744173
entropy T*S EENTRO = 0.02770061
eigenvalues EBANDS = -580.13193749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62090601 eV
energy without entropy = -89.64860662 energy(sigma->0) = -89.63013954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8843303E-02 (-0.3045803E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0613008 magnetization
Broyden mixing:
rms(total) = 0.32133E-01 rms(broyden)= 0.32121E-01
rms(prec ) = 0.61982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1325 2.1325 1.1095 1.1095 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3025.00412271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73616979
PAW double counting = 5820.33990234 -5758.99510687
entropy T*S EENTRO = 0.02719463
eigenvalues EBANDS = -573.02502554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61206270 eV
energy without entropy = -89.63925733 energy(sigma->0) = -89.62112758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1626295E-02 (-0.6375562E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0612441 magnetization
Broyden mixing:
rms(total) = 0.14684E-01 rms(broyden)= 0.14682E-01
rms(prec ) = 0.37539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.4946 2.4311 1.1222 1.1222 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3028.34320238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79333329
PAW double counting = 5789.29019103 -5727.92151271
entropy T*S EENTRO = 0.02706672
eigenvalues EBANDS = -569.76849060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61368900 eV
energy without entropy = -89.64075572 energy(sigma->0) = -89.62271124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2832626E-02 (-0.2724916E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0640061 magnetization
Broyden mixing:
rms(total) = 0.10406E-01 rms(broyden)= 0.10403E-01
rms(prec ) = 0.24159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
2.8101 2.5915 1.4750 0.9477 0.9477 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3030.79700182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83719274
PAW double counting = 5768.30918462 -5706.92148492
entropy T*S EENTRO = 0.02695171
eigenvalues EBANDS = -567.38028960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61652162 eV
energy without entropy = -89.64347333 energy(sigma->0) = -89.62550553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4539481E-02 (-0.1074266E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0642148 magnetization
Broyden mixing:
rms(total) = 0.60357E-02 rms(broyden)= 0.60350E-02
rms(prec ) = 0.13262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
4.1007 2.5251 2.1976 1.1161 1.1161 0.9506 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3032.76803999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85998584
PAW double counting = 5759.31463782 -5697.91762019
entropy T*S EENTRO = 0.02669505
eigenvalues EBANDS = -565.44564529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62106111 eV
energy without entropy = -89.64775615 energy(sigma->0) = -89.62995945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3729137E-02 (-0.1150658E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0627063 magnetization
Broyden mixing:
rms(total) = 0.37240E-02 rms(broyden)= 0.37215E-02
rms(prec ) = 0.72496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
4.6857 2.6411 2.1497 1.1060 1.1060 1.1157 1.1157 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.11830062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88610020
PAW double counting = 5766.14331822 -5704.74806427
entropy T*S EENTRO = 0.02653416
eigenvalues EBANDS = -564.12330358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62479024 eV
energy without entropy = -89.65132441 energy(sigma->0) = -89.63363496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2594567E-02 (-0.3551802E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0635037 magnetization
Broyden mixing:
rms(total) = 0.21290E-02 rms(broyden)= 0.21283E-02
rms(prec ) = 0.42555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
5.4721 2.6312 2.4669 1.3623 1.3623 1.1268 1.1268 0.9297 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.05618261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86713828
PAW double counting = 5761.31508274 -5699.91762085
entropy T*S EENTRO = 0.02659989
eigenvalues EBANDS = -564.17132791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62738481 eV
energy without entropy = -89.65398470 energy(sigma->0) = -89.63625144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1605443E-02 (-0.2322392E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0634476 magnetization
Broyden mixing:
rms(total) = 0.21768E-02 rms(broyden)= 0.21759E-02
rms(prec ) = 0.31998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
6.0443 2.8186 2.3358 1.8487 1.2117 1.2117 1.1265 1.1265 0.9370 0.9370
0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.26648341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87111244
PAW double counting = 5765.75503045 -5704.35926371
entropy T*S EENTRO = 0.02660439
eigenvalues EBANDS = -563.96491607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62899025 eV
energy without entropy = -89.65559464 energy(sigma->0) = -89.63785838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4495415E-03 (-0.1081353E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0630187 magnetization
Broyden mixing:
rms(total) = 0.12685E-02 rms(broyden)= 0.12674E-02
rms(prec ) = 0.19643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
6.5828 3.2541 2.3347 2.3347 1.1215 1.1215 1.2470 1.1388 1.1388 0.9495
0.9495 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.27546254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87031607
PAW double counting = 5766.28114386 -5704.88606295
entropy T*S EENTRO = 0.02655527
eigenvalues EBANDS = -563.95485516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62943979 eV
energy without entropy = -89.65599506 energy(sigma->0) = -89.63829155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4391666E-03 (-0.5686902E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0632712 magnetization
Broyden mixing:
rms(total) = 0.81852E-03 rms(broyden)= 0.81819E-03
rms(prec ) = 0.11456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.0905 3.5780 2.5333 2.2296 1.4839 1.1063 1.1063 0.9274 0.9274 0.9584
0.9584 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.22340073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86652445
PAW double counting = 5765.42370444 -5704.02776862
entropy T*S EENTRO = 0.02657225
eigenvalues EBANDS = -564.00443641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62987896 eV
energy without entropy = -89.65645121 energy(sigma->0) = -89.63873638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.8904850E-04 (-0.1006926E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0632974 magnetization
Broyden mixing:
rms(total) = 0.39221E-03 rms(broyden)= 0.39206E-03
rms(prec ) = 0.61907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
7.5051 4.0691 2.4662 2.4662 1.4400 1.4400 1.0677 1.0677 1.1413 1.1413
1.1670 0.8951 0.9410 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.23369349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86731642
PAW double counting = 5765.74989276 -5704.35417413
entropy T*S EENTRO = 0.02657810
eigenvalues EBANDS = -563.99481333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62996801 eV
energy without entropy = -89.65654611 energy(sigma->0) = -89.63882738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1177693E-03 (-0.2112044E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0632369 magnetization
Broyden mixing:
rms(total) = 0.47768E-03 rms(broyden)= 0.47727E-03
rms(prec ) = 0.62759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9506
7.5370 4.3873 2.6957 2.4148 1.9081 1.0550 1.0550 1.1217 1.1217 1.1319
1.1319 1.0288 0.9350 0.9350 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.23015037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86748295
PAW double counting = 5765.55581395 -5704.16023488
entropy T*S EENTRO = 0.02658510
eigenvalues EBANDS = -563.99850818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63008578 eV
energy without entropy = -89.65667088 energy(sigma->0) = -89.63894748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1794628E-04 (-0.2201007E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0632479 magnetization
Broyden mixing:
rms(total) = 0.29944E-03 rms(broyden)= 0.29941E-03
rms(prec ) = 0.39226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
7.6279 4.5481 2.7418 2.4594 1.9534 1.1943 1.1943 1.0646 1.0646 1.1177
1.1177 0.9236 0.9236 0.9677 0.9924 0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.22910031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86756878
PAW double counting = 5765.56268023 -5704.16707890
entropy T*S EENTRO = 0.02657895
eigenvalues EBANDS = -563.99967813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63010372 eV
energy without entropy = -89.65668268 energy(sigma->0) = -89.63896337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1349405E-04 (-0.5562369E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0632591 magnetization
Broyden mixing:
rms(total) = 0.24235E-03 rms(broyden)= 0.24197E-03
rms(prec ) = 0.31554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.8429 4.8164 2.9822 2.5032 1.9896 1.9896 1.1245 1.1245 1.0526 1.0526
1.0950 1.0950 0.8980 0.9241 0.9241 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.22968322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86760274
PAW double counting = 5765.47367280 -5704.07813317
entropy T*S EENTRO = 0.02657263
eigenvalues EBANDS = -563.99907465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63011722 eV
energy without entropy = -89.65668985 energy(sigma->0) = -89.63897476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.8963134E-05 (-0.1416926E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0632591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67377446
-Hartree energ DENC = -3034.23039552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86760570
PAW double counting = 5765.37211361 -5703.97663429
entropy T*S EENTRO = 0.02657635
eigenvalues EBANDS = -563.99831768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63012618 eV
energy without entropy = -89.65670253 energy(sigma->0) = -89.63898497
--------------------------------------------------------------------------------------------------------
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 -79.5522 2 -79.6355 3 -79.7131 4 -79.9884 5 -93.0151
6 -93.0440 7 -93.2131 8 -92.6371 9 -39.7092 10 -39.6529
11 -39.5538 12 -39.5161 13 -39.7578 14 -39.6820 15 -39.3640
16 -39.2250 17 -39.4412 18 -44.3778
E-fermi : -5.6403 XC(G=0): -2.6119 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5427 2.00000
2 -24.0579 2.00000
3 -23.6546 2.00000
4 -23.2775 2.00000
5 -14.3457 2.00000
6 -13.5349 2.00000
7 -12.9067 2.00000
8 -11.5687 2.00000
9 -10.4769 2.00000
10 -10.1481 2.00000
11 -9.4474 2.00000
12 -9.3853 2.00000
13 -8.8939 2.00000
14 -8.8163 2.00000
15 -8.3445 2.00000
16 -8.2478 2.00000
17 -7.9434 2.00000
18 -7.3297 2.00000
19 -7.1303 2.00000
20 -7.0686 2.00000
21 -6.8225 2.00000
22 -6.2074 2.00045
23 -6.1611 2.00144
24 -5.8901 2.07074
25 -5.7838 1.93135
26 -0.0766 0.00000
27 0.1147 0.00000
28 0.3804 0.00000
29 0.6687 0.00000
30 0.8733 0.00000
31 1.1749 0.00000
32 1.3562 0.00000
33 1.5129 0.00000
34 1.6438 0.00000
35 1.7355 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5431 2.00000
2 -24.0585 2.00000
3 -23.6550 2.00000
4 -23.2780 2.00000
5 -14.3460 2.00000
6 -13.5352 2.00000
7 -12.9071 2.00000
8 -11.5693 2.00000
9 -10.4757 2.00000
10 -10.1489 2.00000
11 -9.4491 2.00000
12 -9.3860 2.00000
13 -8.8941 2.00000
14 -8.8154 2.00000
15 -8.3449 2.00000
16 -8.2485 2.00000
17 -7.9445 2.00000
18 -7.3304 2.00000
19 -7.1317 2.00000
20 -7.0704 2.00000
21 -6.8238 2.00000
22 -6.2088 2.00044
23 -6.1579 2.00155
24 -5.8914 2.07064
25 -5.7875 1.94340
26 -0.0211 0.00000
27 0.2357 0.00000
28 0.4174 0.00000
29 0.6490 0.00000
30 0.7574 0.00000
31 1.0009 0.00000
32 1.1920 0.00000
33 1.4719 0.00000
34 1.6820 0.00000
35 1.7461 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5432 2.00000
2 -24.0583 2.00000
3 -23.6551 2.00000
4 -23.2781 2.00000
5 -14.3450 2.00000
6 -13.5356 2.00000
7 -12.9089 2.00000
8 -11.5688 2.00000
9 -10.4720 2.00000
10 -10.1488 2.00000
11 -9.4476 2.00000
12 -9.3942 2.00000
13 -8.8933 2.00000
14 -8.8157 2.00000
15 -8.3462 2.00000
16 -8.2502 2.00000
17 -7.9438 2.00000
18 -7.3312 2.00000
19 -7.1257 2.00000
20 -7.0668 2.00000
21 -6.8203 2.00000
22 -6.2079 2.00045
23 -6.1623 2.00140
24 -5.8980 2.06977
25 -5.7777 1.91032
26 -0.0702 0.00000
27 0.1573 0.00000
28 0.3218 0.00000
29 0.6847 0.00000
30 0.9407 0.00000
31 1.0343 0.00000
32 1.1974 0.00000
33 1.5160 0.00000
34 1.5989 0.00000
35 1.7046 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5432 2.00000
2 -24.0584 2.00000
3 -23.6551 2.00000
4 -23.2780 2.00000
5 -14.3460 2.00000
6 -13.5351 2.00000
7 -12.9071 2.00000
8 -11.5693 2.00000
9 -10.4766 2.00000
10 -10.1487 2.00000
11 -9.4482 2.00000
12 -9.3853 2.00000
13 -8.8952 2.00000
14 -8.8166 2.00000
15 -8.3447 2.00000
16 -8.2484 2.00000
17 -7.9449 2.00000
18 -7.3299 2.00000
19 -7.1315 2.00000
20 -7.0697 2.00000
21 -6.8219 2.00000
22 -6.2095 2.00043
23 -6.1624 2.00140
24 -5.8887 2.07083
25 -5.7851 1.93583
26 -0.0520 0.00000
27 0.1998 0.00000
28 0.4119 0.00000
29 0.5972 0.00000
30 0.8283 0.00000
31 1.2063 0.00000
32 1.2830 0.00000
33 1.3970 0.00000
34 1.5215 0.00000
35 1.7935 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5431 2.00000
2 -24.0584 2.00000
3 -23.6549 2.00000
4 -23.2780 2.00000
5 -14.3450 2.00000
6 -13.5356 2.00000
7 -12.9090 2.00000
8 -11.5689 2.00000
9 -10.4705 2.00000
10 -10.1491 2.00000
11 -9.4488 2.00000
12 -9.3944 2.00000
13 -8.8929 2.00000
14 -8.8143 2.00000
15 -8.3461 2.00000
16 -8.2503 2.00000
17 -7.9444 2.00000
18 -7.3308 2.00000
19 -7.1262 2.00000
20 -7.0676 2.00000
21 -6.8211 2.00000
22 -6.2086 2.00044
23 -6.1583 2.00154
24 -5.8990 2.06961
25 -5.7809 1.92175
26 -0.0259 0.00000
27 0.2463 0.00000
28 0.4198 0.00000
29 0.5804 0.00000
30 0.8279 0.00000
31 1.1637 0.00000
32 1.1905 0.00000
33 1.2904 0.00000
34 1.4820 0.00000
35 1.6896 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5431 2.00000
2 -24.0584 2.00000
3 -23.6551 2.00000
4 -23.2780 2.00000
5 -14.3450 2.00000
6 -13.5355 2.00000
7 -12.9090 2.00000
8 -11.5689 2.00000
9 -10.4714 2.00000
10 -10.1489 2.00000
11 -9.4480 2.00000
12 -9.3937 2.00000
13 -8.8942 2.00000
14 -8.8154 2.00000
15 -8.3459 2.00000
16 -8.2502 2.00000
17 -7.9444 2.00000
18 -7.3305 2.00000
19 -7.1261 2.00000
20 -7.0670 2.00000
21 -6.8190 2.00000
22 -6.2093 2.00043
23 -6.1628 2.00138
24 -5.8962 2.07007
25 -5.7784 1.91288
26 -0.0627 0.00000
27 0.1702 0.00000
28 0.4314 0.00000
29 0.7089 0.00000
30 0.8816 0.00000
31 1.0058 0.00000
32 1.2812 0.00000
33 1.3844 0.00000
34 1.5028 0.00000
35 1.5840 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5432 2.00000
2 -24.0584 2.00000
3 -23.6550 2.00000
4 -23.2780 2.00000
5 -14.3460 2.00000
6 -13.5352 2.00000
7 -12.9071 2.00000
8 -11.5695 2.00000
9 -10.4752 2.00000
10 -10.1490 2.00000
11 -9.4495 2.00000
12 -9.3856 2.00000
13 -8.8948 2.00000
14 -8.8152 2.00000
15 -8.3446 2.00000
16 -8.2487 2.00000
17 -7.9453 2.00000
18 -7.3297 2.00000
19 -7.1318 2.00000
20 -7.0705 2.00000
21 -6.8226 2.00000
22 -6.2100 2.00043
23 -6.1585 2.00153
24 -5.8896 2.07078
25 -5.7882 1.94552
26 -0.0225 0.00000
27 0.2865 0.00000
28 0.4854 0.00000
29 0.6408 0.00000
30 0.8473 0.00000
31 0.9801 0.00000
32 1.2121 0.00000
33 1.3519 0.00000
34 1.5683 0.00000
35 1.6712 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5427 2.00000
2 -24.0580 2.00000
3 -23.6546 2.00000
4 -23.2776 2.00000
5 -14.3448 2.00000
6 -13.5353 2.00000
7 -12.9086 2.00000
8 -11.5687 2.00000
9 -10.4698 2.00000
10 -10.1488 2.00000
11 -9.4489 2.00000
12 -9.3938 2.00000
13 -8.8935 2.00000
14 -8.8138 2.00000
15 -8.3454 2.00000
16 -8.2501 2.00000
17 -7.9446 2.00000
18 -7.3297 2.00000
19 -7.1258 2.00000
20 -7.0670 2.00000
21 -6.8193 2.00000
22 -6.2093 2.00043
23 -6.1584 2.00153
24 -5.8968 2.06997
25 -5.7808 1.92126
26 -0.0289 0.00000
27 0.2582 0.00000
28 0.4697 0.00000
29 0.6029 0.00000
30 0.9480 0.00000
31 1.1448 0.00000
32 1.2566 0.00000
33 1.3070 0.00000
34 1.4217 0.00000
35 1.6368 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
13.655 -16.730 -0.050 -0.021 0.010 0.063 0.026 -0.012
-16.730 20.526 0.064 0.026 -0.013 -0.081 -0.033 0.016
-0.050 0.064 -10.229 0.016 -0.040 12.631 -0.022 0.054
-0.021 0.026 0.016 -10.225 0.061 -0.022 12.626 -0.081
0.010 -0.013 -0.040 0.061 -10.307 0.054 -0.081 12.736
0.063 -0.081 12.631 -0.022 0.054 -15.516 0.029 -0.072
0.026 -0.033 -0.022 12.626 -0.081 0.029 -15.510 0.109
-0.012 0.016 0.054 -0.081 12.736 -0.072 0.109 -15.657
total augmentation occupancy for first ion, spin component: 1
3.021 0.577 0.179 0.072 -0.032 0.072 0.029 -0.013
0.577 0.143 0.163 0.066 -0.032 0.033 0.013 -0.006
0.179 0.163 2.294 -0.023 0.077 0.295 -0.020 0.054
0.072 0.066 -0.023 2.293 -0.128 -0.020 0.290 -0.084
-0.032 -0.032 0.077 -0.128 2.454 0.054 -0.085 0.402
0.072 0.033 0.295 -0.020 0.054 0.043 -0.006 0.015
0.029 0.013 -0.020 0.290 -0.085 -0.006 0.043 -0.023
-0.013 -0.006 0.054 -0.084 0.402 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -59.71967 1285.99349 -160.60215 -91.27797 -90.69998 -691.34859
Hartree 721.33850 1648.34452 664.54512 -55.12219 -47.24161 -488.76314
E(xc) -204.72794 -203.64356 -204.78175 -0.06500 -0.20995 -0.53944
Local -1252.48768 -3472.00565 -1099.88243 141.19623 129.73752 1166.38563
n-local 14.67551 15.71656 15.87869 -2.04706 -0.04967 0.79778
augment 8.17818 5.85528 8.28008 0.61161 0.45389 0.43138
Kinetic 764.15918 708.40642 769.18702 9.53597 7.12451 11.17768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0508617 -3.7998834 0.1576467 2.8315901 -0.8852940 -1.8587045
in kB -1.6836667 -6.0880870 0.2525779 4.5367095 -1.4183980 -2.9779742
external PRESSURE = -2.5063919 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.203E+03 0.654E+02 0.498E+02 -.224E+03 -.738E+02 -.428E+01 0.204E+02 0.837E+01 0.631E-04 -.377E-03 -.206E-03
-.607E+02 -.383E+02 0.143E+03 0.514E+02 0.357E+02 -.151E+03 0.928E+01 0.233E+01 0.841E+01 0.169E-03 -.616E-04 -.364E-03
0.472E+02 0.580E+02 -.159E+03 -.360E+02 -.589E+02 0.169E+03 -.114E+02 0.165E+01 -.894E+01 -.159E-03 -.131E-03 0.173E-03
0.570E+02 -.135E+03 -.592E+01 -.387E+02 0.116E+03 -.685E+01 -.183E+02 0.180E+02 0.131E+02 -.255E-03 0.253E-03 0.484E-03
0.119E+03 0.148E+03 -.174E+02 -.121E+03 -.150E+03 0.170E+02 0.229E+01 0.147E+01 0.193E+00 0.593E-04 -.121E-05 0.107E-04
-.174E+03 0.532E+02 0.467E+02 0.177E+03 -.565E+02 -.452E+02 -.347E+01 0.312E+01 -.141E+01 -.221E-03 0.309E-03 -.207E-03
0.109E+03 -.556E+02 -.155E+03 -.111E+03 0.574E+02 0.158E+03 0.205E+01 -.235E+01 -.227E+01 -.196E-03 -.373E-03 0.479E-03
-.460E+02 -.140E+03 0.630E+02 0.494E+02 0.147E+03 -.640E+02 -.331E+01 -.618E+01 0.940E+00 0.174E-03 -.347E-03 -.256E-03
0.104E+02 0.416E+02 -.299E+02 -.104E+02 -.443E+02 0.321E+02 0.509E-01 0.253E+01 -.199E+01 -.164E-04 -.272E-04 -.184E-04
0.463E+02 0.170E+02 0.262E+02 -.491E+02 -.170E+02 -.284E+02 0.256E+01 0.454E-01 0.196E+01 -.429E-05 -.228E-04 0.671E-05
-.333E+02 0.251E+02 0.360E+02 0.346E+02 -.263E+02 -.385E+02 -.145E+01 0.172E+01 0.219E+01 0.723E-05 -.195E-04 -.168E-04
-.464E+02 0.594E+01 -.276E+02 0.485E+02 -.555E+01 0.301E+02 -.208E+01 0.194E-01 -.234E+01 0.260E-04 0.894E-06 -.179E-04
0.504E+02 -.615E+01 -.157E+02 -.535E+02 0.615E+01 0.159E+02 0.313E+01 0.230E-01 -.131E+00 -.270E-04 -.258E-04 0.581E-04
-.726E+01 -.166E+02 -.492E+02 0.852E+01 0.174E+02 0.519E+02 -.133E+01 -.832E+00 -.275E+01 -.263E-04 0.418E-05 0.525E-04
0.194E+02 -.380E+02 0.251E+02 -.215E+02 0.394E+02 -.258E+02 0.225E+01 -.172E+01 0.144E+00 0.578E-04 0.690E-04 -.768E-04
-.182E+02 -.239E+02 0.394E+02 0.197E+02 0.248E+02 -.422E+02 -.993E+00 -.972E+00 0.278E+01 0.288E-05 0.624E-05 -.107E-04
-.349E+02 -.287E+02 -.246E+02 0.367E+02 0.297E+02 0.271E+02 -.142E+01 -.834E+00 -.268E+01 0.748E-05 0.128E-04 -.447E-04
0.320E+02 -.100E+03 0.217E+02 -.339E+02 0.108E+03 -.243E+02 0.153E+01 -.804E+01 0.281E+01 -.725E-04 0.412E-03 -.916E-04
-----------------------------------------------------------------------------------------------
0.250E+02 -.304E+02 -.184E+02 0.142E-13 -.568E-13 -.249E-13 -.250E+02 0.304E+02 0.184E+02 -.410E-03 -.319E-03 -.457E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70424 2.29938 4.83045 -0.245613 -0.269876 -0.035870
5.27376 4.77822 3.98096 -0.107250 -0.234677 -0.147529
3.33759 3.73119 6.57614 -0.284814 0.788917 0.697268
3.32838 6.19320 5.77294 0.024069 -0.666818 0.348501
3.33097 2.35622 5.71535 0.018452 -0.165330 -0.178029
5.90455 3.31236 4.37012 0.116260 -0.131509 0.045688
2.78508 5.23426 6.98028 -0.012328 -0.564712 0.229629
5.16676 6.43443 4.03296 0.134553 0.408958 -0.072657
3.30649 1.19280 6.62734 0.039438 -0.126903 0.127356
2.15715 2.33424 4.82031 -0.200712 -0.022030 -0.183100
6.58894 2.54653 3.28737 -0.119495 0.438500 -0.320651
6.88747 3.35147 5.48698 -0.000994 0.404641 0.127711
1.29261 5.22889 7.04497 0.046829 0.022243 0.022699
3.40403 5.62486 8.28015 -0.077189 -0.075664 -0.041358
3.92424 7.29299 4.03009 0.097838 -0.303601 -0.541501
5.69389 6.88176 2.71966 0.558612 -0.045866 -0.056211
5.87569 6.84365 5.27016 0.366882 0.201525 -0.159736
3.13902 7.08873 5.48435 -0.354537 0.342201 0.137790
-----------------------------------------------------------------------------------
total drift: 0.009814 -0.000210 -0.018082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6301261812 eV
energy without entropy= -89.6567025345 energy(sigma->0) = -89.63898497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.977 0.006 4.221
2 1.230 2.973 0.004 4.207
3 1.232 2.987 0.004 4.223
4 1.241 2.985 0.009 4.234
5 0.674 0.977 0.322 1.973
6 0.668 0.957 0.310 1.935
7 0.671 0.957 0.302 1.931
8 0.680 0.954 0.209 1.843
9 0.154 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.507
User time (sec): 161.623
System time (sec): 0.884
Elapsed time (sec): 162.690
Maximum memory used (kb): 891140.
Average memory used (kb): N/A
Minor page faults: 177015
Major page faults: 0
Voluntary context switches: 2583