iterations/neb0_image01_iter73_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:52:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.473- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.331 0.430- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.264 0.515 0.722- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.320 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.48
14 0.340 0.546 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.700 0.620- 4 0.98
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)
0.467852520 0.240882360 0.472823000
0.551629480 0.475206910 0.367612290
0.331671710 0.379530160 0.658782510
0.268535990 0.644055940 0.619295720
0.328377090 0.249004220 0.559455830
0.598534130 0.331470410 0.430403140
0.264066580 0.515447400 0.722447020
0.530303310 0.638144740 0.374155700
0.319504120 0.125913330 0.642385720
0.213245710 0.259992220 0.465724100
0.671299170 0.256775390 0.324545240
0.682370620 0.356291520 0.551260060
0.119937480 0.489538540 0.746458080
0.340331650 0.546350740 0.846694940
0.387582490 0.670118250 0.344938470
0.619446570 0.702805100 0.274034190
0.566185300 0.690740770 0.510000000
0.349212230 0.700249930 0.620041990
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)
0.46785252 0.24088236 0.47282300
0.55162948 0.47520691 0.36761229
0.33167171 0.37953016 0.65878251
0.26853599 0.64405594 0.61929572
0.32837709 0.24900422 0.55945583
0.59853413 0.33147041 0.43040314
0.26406658 0.51544740 0.72244702
0.53030331 0.63814474 0.37415570
0.31950412 0.12591333 0.64238572
0.21324571 0.25999222 0.46572410
0.67129917 0.25677539 0.32454524
0.68237062 0.35629152 0.55126006
0.11993748 0.48953854 0.74645808
0.34033165 0.54635074 0.84669494
0.38758249 0.67011825 0.34493847
0.61944657 0.70280510 0.27403419
0.56618530 0.69074077 0.51000000
0.34921223 0.70024993 0.62004199
position of ions in cartesian coordinates (Angst):
4.67852520 2.40882360 4.72823000
5.51629480 4.75206910 3.67612290
3.31671710 3.79530160 6.58782510
2.68535990 6.44055940 6.19295720
3.28377090 2.49004220 5.59455830
5.98534130 3.31470410 4.30403140
2.64066580 5.15447400 7.22447020
5.30303310 6.38144740 3.74155700
3.19504120 1.25913330 6.42385720
2.13245710 2.59992220 4.65724100
6.71299170 2.56775390 3.24545240
6.82370620 3.56291520 5.51260060
1.19937480 4.89538540 7.46458080
3.40331650 5.46350740 8.46694940
3.87582490 6.70118250 3.44938470
6.19446570 7.02805100 2.74034190
5.66185300 6.90740770 5.10000000
3.49212230 7.00249930 6.20041990
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663806E+03 (-0.1429537E+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 = 873.97597985
-Hartree energ DENC = -2668.95652845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85940276
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00590072
eigenvalues EBANDS = -271.21715667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.38061476 eV
energy without entropy = 366.38651548 energy(sigma->0) = 366.38258167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629721E+03 (-0.3495692E+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 = 873.97597985
-Hartree energ DENC = -2668.95652845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85940276
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222559
eigenvalues EBANDS = -634.19738587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40851187 eV
energy without entropy = 3.40628628 energy(sigma->0) = 3.40777001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9915908E+02 (-0.9881834E+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 = 873.97597985
-Hartree energ DENC = -2668.95652845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85940276
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025302
eigenvalues EBANDS = -733.37449797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75057280 eV
energy without entropy = -95.77082582 energy(sigma->0) = -95.75732381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4420291E+01 (-0.4411042E+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 = 873.97597985
-Hartree energ DENC = -2668.95652845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85940276
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627247
eigenvalues EBANDS = -737.80080824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17086361 eV
energy without entropy = -100.19713609 energy(sigma->0) = -100.17962110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8757947E-01 (-0.8752884E-01)
number of electron 50.0000136 magnetization
augmentation part 2.6677346 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2668.95652845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85940276
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582235
eigenvalues EBANDS = -737.88793759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25844309 eV
energy without entropy = -100.28426543 energy(sigma->0) = -100.26705054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8585293E+01 (-0.3109808E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1041079 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2771.71339624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60507796
PAW double counting = 3104.73807717 -3043.14620063
entropy T*S EENTRO = 0.01798982
eigenvalues EBANDS = -631.78582902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67314989 eV
energy without entropy = -91.69113972 energy(sigma->0) = -91.67914650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8126813E+00 (-0.1808549E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0190015 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1345 1.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2797.64030806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67563436
PAW double counting = 4723.85213299 -4662.36648187
entropy T*S EENTRO = 0.01679269
eigenvalues EBANDS = -607.00936978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86046862 eV
energy without entropy = -90.87726131 energy(sigma->0) = -90.86606618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812766E+00 (-0.5614970E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0418355 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16726E+00
rms(prec ) = 0.22759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2073 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2812.73124199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92159949
PAW double counting = 5444.46738912 -5382.98387386
entropy T*S EENTRO = 0.01629858
eigenvalues EBANDS = -592.78049439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47919200 eV
energy without entropy = -90.49549058 energy(sigma->0) = -90.48462486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8434481E-01 (-0.1366903E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0451778 magnetization
Broyden mixing:
rms(total) = 0.43001E-01 rms(broyden)= 0.42978E-01
rms(prec ) = 0.85194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.3605 1.1098 1.1098 1.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2828.72265458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94917984
PAW double counting = 5753.07708099 -5691.64827163
entropy T*S EENTRO = 0.01603425
eigenvalues EBANDS = -577.67734712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39484720 eV
energy without entropy = -90.41088145 energy(sigma->0) = -90.40019195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5629393E-02 (-0.4447329E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0343256 magnetization
Broyden mixing:
rms(total) = 0.31327E-01 rms(broyden)= 0.31314E-01
rms(prec ) = 0.53868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
2.2736 2.2736 0.8954 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2837.24959080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30629630
PAW double counting = 5787.62595194 -5726.21091176
entropy T*S EENTRO = 0.01579208
eigenvalues EBANDS = -569.48788661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38921780 eV
energy without entropy = -90.40500988 energy(sigma->0) = -90.39448183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3729533E-02 (-0.6491249E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0359481 magnetization
Broyden mixing:
rms(total) = 0.15352E-01 rms(broyden)= 0.15351E-01
rms(prec ) = 0.33580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6756 1.9718 1.0773 1.0773 1.2174 1.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2838.56097005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27594811
PAW double counting = 5739.27322522 -5677.82790246
entropy T*S EENTRO = 0.01565426
eigenvalues EBANDS = -568.18003346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39294733 eV
energy without entropy = -90.40860159 energy(sigma->0) = -90.39816542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3470762E-02 (-0.6920441E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0405360 magnetization
Broyden mixing:
rms(total) = 0.12347E-01 rms(broyden)= 0.12336E-01
rms(prec ) = 0.22798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.6301 2.6301 0.9556 1.1327 1.1327 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2840.85398851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33865819
PAW double counting = 5733.92511673 -5672.46542593
entropy T*S EENTRO = 0.01552956
eigenvalues EBANDS = -565.96743919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39641810 eV
energy without entropy = -90.41194766 energy(sigma->0) = -90.40159462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2914568E-02 (-0.1172078E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0401114 magnetization
Broyden mixing:
rms(total) = 0.79105E-02 rms(broyden)= 0.79099E-02
rms(prec ) = 0.14781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
3.4621 2.4810 2.0723 0.9267 1.0868 1.0868 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2841.77367203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32357649
PAW double counting = 5713.36087575 -5651.89737012
entropy T*S EENTRO = 0.01551831
eigenvalues EBANDS = -565.03939212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933267 eV
energy without entropy = -90.41485098 energy(sigma->0) = -90.40450544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2861296E-02 (-0.1646369E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0382233 magnetization
Broyden mixing:
rms(total) = 0.58203E-02 rms(broyden)= 0.58162E-02
rms(prec ) = 0.93153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
4.4271 2.6072 2.2340 1.1396 1.1396 1.0890 0.9174 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.22911681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36082211
PAW double counting = 5726.15047282 -5664.68865515
entropy T*S EENTRO = 0.01547416
eigenvalues EBANDS = -563.62232214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40219396 eV
energy without entropy = -90.41766812 energy(sigma->0) = -90.40735201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2237954E-02 (-0.4323744E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0374145 magnetization
Broyden mixing:
rms(total) = 0.39392E-02 rms(broyden)= 0.39378E-02
rms(prec ) = 0.59336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
5.1354 2.6663 2.3303 1.0620 1.0620 1.3649 1.0823 1.0823 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.66512995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36856372
PAW double counting = 5728.78291690 -5667.32345161
entropy T*S EENTRO = 0.01542785
eigenvalues EBANDS = -563.19388988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40443192 eV
energy without entropy = -90.41985977 energy(sigma->0) = -90.40957453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1155027E-02 (-0.5042966E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0387416 magnetization
Broyden mixing:
rms(total) = 0.33488E-02 rms(broyden)= 0.33458E-02
rms(prec ) = 0.47149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
5.8033 2.9538 2.5917 1.7216 1.1185 1.1185 1.0366 1.0366 0.8877 0.9808
0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.69980767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36207845
PAW double counting = 5726.09845259 -5664.63597555
entropy T*S EENTRO = 0.01541432
eigenvalues EBANDS = -563.15688014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40558694 eV
energy without entropy = -90.42100126 energy(sigma->0) = -90.41072505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.9065480E-03 (-0.1760153E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0390166 magnetization
Broyden mixing:
rms(total) = 0.18711E-02 rms(broyden)= 0.18704E-02
rms(prec ) = 0.24597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
6.4399 3.0560 2.4941 2.0300 0.9839 0.9839 1.1188 1.1188 0.9927 0.9927
0.9919 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.75189356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35972760
PAW double counting = 5726.85673230 -5665.39386471
entropy T*S EENTRO = 0.01542780
eigenvalues EBANDS = -563.10375397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40649349 eV
energy without entropy = -90.42192129 energy(sigma->0) = -90.41163609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2049126E-03 (-0.5062049E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0390292 magnetization
Broyden mixing:
rms(total) = 0.13326E-02 rms(broyden)= 0.13321E-02
rms(prec ) = 0.17613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9019
6.6690 3.5066 2.5326 2.3644 1.5478 1.1162 1.1162 1.0713 1.0713 0.9063
0.9063 0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.69448403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35603566
PAW double counting = 5726.22623883 -5664.76276648
entropy T*S EENTRO = 0.01542505
eigenvalues EBANDS = -563.15827847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40669840 eV
energy without entropy = -90.42212345 energy(sigma->0) = -90.41184009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2239746E-03 (-0.5006016E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0385572 magnetization
Broyden mixing:
rms(total) = 0.64692E-03 rms(broyden)= 0.64611E-03
rms(prec ) = 0.87573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.3111 3.9742 2.6215 2.3666 1.6411 0.9719 0.9719 1.1084 1.1084 1.0582
1.0582 0.9796 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.71962632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35775754
PAW double counting = 5727.86411226 -5666.40127828
entropy T*S EENTRO = 0.01542216
eigenvalues EBANDS = -563.13444077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40692238 eV
energy without entropy = -90.42234454 energy(sigma->0) = -90.41206310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4318271E-04 (-0.3725215E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0385362 magnetization
Broyden mixing:
rms(total) = 0.47667E-03 rms(broyden)= 0.47662E-03
rms(prec ) = 0.62379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.5164 4.2954 2.6384 2.4233 2.0466 0.9755 0.9755 1.1184 1.1184 1.1859
1.1859 1.0387 1.0387 0.9038 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.70600628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35728518
PAW double counting = 5727.77783875 -5666.31504703
entropy T*S EENTRO = 0.01541989
eigenvalues EBANDS = -563.14758712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40696556 eV
energy without entropy = -90.42238545 energy(sigma->0) = -90.41210552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4373101E-04 (-0.1158542E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0386164 magnetization
Broyden mixing:
rms(total) = 0.24800E-03 rms(broyden)= 0.24754E-03
rms(prec ) = 0.32304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.7033 4.6433 2.7023 2.6025 2.0492 1.5599 0.9818 0.9818 1.1178 1.1178
1.1212 1.1212 0.9606 0.9606 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.69384508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35694716
PAW double counting = 5727.27088216 -5665.80806941
entropy T*S EENTRO = 0.01541665
eigenvalues EBANDS = -563.15947181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40700929 eV
energy without entropy = -90.42242594 energy(sigma->0) = -90.41214817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1097817E-04 (-0.2166186E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0386410 magnetization
Broyden mixing:
rms(total) = 0.18496E-03 rms(broyden)= 0.18492E-03
rms(prec ) = 0.23772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
7.8324 4.7654 2.7633 2.5772 2.0960 1.9408 0.9851 0.9851 1.1014 1.1014
1.1297 1.1297 1.0098 1.0098 0.9337 0.9337 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.69239892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35683701
PAW double counting = 5727.08423363 -5665.62143661
entropy T*S EENTRO = 0.01541726
eigenvalues EBANDS = -563.16080369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40702027 eV
energy without entropy = -90.42243752 energy(sigma->0) = -90.41215935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3243428E-05 (-0.8765672E-07)
number of electron 50.0000117 magnetization
augmentation part 2.0386410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.97597985
-Hartree energ DENC = -2843.69333505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35685619
PAW double counting = 5727.08081148 -5665.61803614
entropy T*S EENTRO = 0.01541785
eigenvalues EBANDS = -563.15986890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40702351 eV
energy without entropy = -90.42244136 energy(sigma->0) = -90.41216280
--------------------------------------------------------------------------------------------------------
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 -79.6462 2 -79.7013 3 -79.6682 4 -79.6651 5 -93.1068
6 -93.0979 7 -92.9863 8 -92.8205 9 -39.6529 10 -39.6356
11 -39.6449 12 -39.6204 13 -39.6180 14 -39.6324 15 -39.7083
16 -39.7390 17 -39.8607 18 -43.8322
E-fermi : -5.7761 XC(G=0): -2.6521 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2025 2.00000
2 -24.0024 2.00000
3 -23.6653 2.00000
4 -23.3282 2.00000
5 -14.0597 2.00000
6 -13.4362 2.00000
7 -12.5682 2.00000
8 -11.5601 2.00000
9 -10.5528 2.00000
10 -9.7800 2.00000
11 -9.4416 2.00000
12 -9.3255 2.00000
13 -8.9910 2.00000
14 -8.6257 2.00000
15 -8.4556 2.00000
16 -8.2129 2.00000
17 -7.8792 2.00000
18 -7.7005 2.00000
19 -7.1033 2.00000
20 -6.9420 2.00000
21 -6.7296 2.00000
22 -6.5296 2.00000
23 -6.3415 2.00048
24 -6.1956 2.01152
25 -5.9402 1.99021
26 -0.0079 0.00000
27 0.0194 0.00000
28 0.5565 0.00000
29 0.6279 0.00000
30 0.7282 0.00000
31 1.1404 0.00000
32 1.3771 0.00000
33 1.5091 0.00000
34 1.6261 0.00000
35 1.7095 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0031 2.00000
3 -23.6657 2.00000
4 -23.3287 2.00000
5 -14.0600 2.00000
6 -13.4364 2.00000
7 -12.5687 2.00000
8 -11.5605 2.00000
9 -10.5524 2.00000
10 -9.7799 2.00000
11 -9.4436 2.00000
12 -9.3263 2.00000
13 -8.9909 2.00000
14 -8.6262 2.00000
15 -8.4554 2.00000
16 -8.2128 2.00000
17 -7.8804 2.00000
18 -7.7010 2.00000
19 -7.1058 2.00000
20 -6.9436 2.00000
21 -6.7304 2.00000
22 -6.5307 2.00000
23 -6.3436 2.00045
24 -6.1915 2.01238
25 -5.9441 1.99910
26 0.0277 0.00000
27 0.1159 0.00000
28 0.5568 0.00000
29 0.6716 0.00000
30 0.7773 0.00000
31 0.9400 0.00000
32 1.2775 0.00000
33 1.4508 0.00000
34 1.6515 0.00000
35 1.6981 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0030 2.00000
3 -23.6656 2.00000
4 -23.3287 2.00000
5 -14.0595 2.00000
6 -13.4362 2.00000
7 -12.5703 2.00000
8 -11.5608 2.00000
9 -10.5502 2.00000
10 -9.7801 2.00000
11 -9.4415 2.00000
12 -9.3284 2.00000
13 -8.9907 2.00000
14 -8.6249 2.00000
15 -8.4599 2.00000
16 -8.2149 2.00000
17 -7.8824 2.00000
18 -7.7004 2.00000
19 -7.1023 2.00000
20 -6.9437 2.00000
21 -6.7278 2.00000
22 -6.5335 2.00000
23 -6.3393 2.00050
24 -6.1962 2.01141
25 -5.9346 1.97608
26 -0.0175 0.00000
27 0.0493 0.00000
28 0.5105 0.00000
29 0.6618 0.00000
30 0.9449 0.00000
31 0.9803 0.00000
32 1.1241 0.00000
33 1.5019 0.00000
34 1.5672 0.00000
35 1.7122 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0030 2.00000
3 -23.6657 2.00000
4 -23.3286 2.00000
5 -14.0601 2.00000
6 -13.4363 2.00000
7 -12.5687 2.00000
8 -11.5608 2.00000
9 -10.5526 2.00000
10 -9.7807 2.00000
11 -9.4432 2.00000
12 -9.3257 2.00000
13 -8.9906 2.00000
14 -8.6253 2.00000
15 -8.4559 2.00000
16 -8.2137 2.00000
17 -7.8802 2.00000
18 -7.7014 2.00000
19 -7.1054 2.00000
20 -6.9405 2.00000
21 -6.7299 2.00000
22 -6.5307 2.00000
23 -6.3435 2.00045
24 -6.1966 2.01133
25 -5.9413 1.99284
26 0.0334 0.00000
27 0.1176 0.00000
28 0.4845 0.00000
29 0.6905 0.00000
30 0.7641 0.00000
31 1.0095 0.00000
32 1.2349 0.00000
33 1.4402 0.00000
34 1.5840 0.00000
35 1.7194 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0030 2.00000
3 -23.6657 2.00000
4 -23.3286 2.00000
5 -14.0595 2.00000
6 -13.4361 2.00000
7 -12.5704 2.00000
8 -11.5605 2.00000
9 -10.5495 2.00000
10 -9.7796 2.00000
11 -9.4432 2.00000
12 -9.3287 2.00000
13 -8.9901 2.00000
14 -8.6247 2.00000
15 -8.4594 2.00000
16 -8.2141 2.00000
17 -7.8829 2.00000
18 -7.7003 2.00000
19 -7.1042 2.00000
20 -6.9444 2.00000
21 -6.7277 2.00000
22 -6.5338 2.00000
23 -6.3408 2.00048
24 -6.1910 2.01247
25 -5.9378 1.98434
26 0.0116 0.00000
27 0.1163 0.00000
28 0.5851 0.00000
29 0.7198 0.00000
30 0.8389 0.00000
31 1.0248 0.00000
32 1.1981 0.00000
33 1.3049 0.00000
34 1.5464 0.00000
35 1.5626 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0029 2.00000
3 -23.6657 2.00000
4 -23.3288 2.00000
5 -14.0596 2.00000
6 -13.4359 2.00000
7 -12.5705 2.00000
8 -11.5609 2.00000
9 -10.5497 2.00000
10 -9.7805 2.00000
11 -9.4427 2.00000
12 -9.3283 2.00000
13 -8.9897 2.00000
14 -8.6240 2.00000
15 -8.4600 2.00000
16 -8.2151 2.00000
17 -7.8828 2.00000
18 -7.7007 2.00000
19 -7.1035 2.00000
20 -6.9415 2.00000
21 -6.7273 2.00000
22 -6.5340 2.00000
23 -6.3406 2.00049
24 -6.1962 2.01141
25 -5.9344 1.97566
26 0.0530 0.00000
27 0.0952 0.00000
28 0.4985 0.00000
29 0.7032 0.00000
30 0.8207 0.00000
31 1.0331 0.00000
32 1.1557 0.00000
33 1.3586 0.00000
34 1.5010 0.00000
35 1.7361 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0030 2.00000
3 -23.6656 2.00000
4 -23.3287 2.00000
5 -14.0600 2.00000
6 -13.4362 2.00000
7 -12.5689 2.00000
8 -11.5606 2.00000
9 -10.5518 2.00000
10 -9.7802 2.00000
11 -9.4446 2.00000
12 -9.3261 2.00000
13 -8.9900 2.00000
14 -8.6252 2.00000
15 -8.4555 2.00000
16 -8.2130 2.00000
17 -7.8809 2.00000
18 -7.7012 2.00000
19 -7.1071 2.00000
20 -6.9414 2.00000
21 -6.7295 2.00000
22 -6.5313 2.00000
23 -6.3449 2.00043
24 -6.1914 2.01239
25 -5.9443 1.99952
26 0.0419 0.00000
27 0.2053 0.00000
28 0.6064 0.00000
29 0.6822 0.00000
30 0.8258 0.00000
31 0.9725 0.00000
32 1.2014 0.00000
33 1.2956 0.00000
34 1.4356 0.00000
35 1.5935 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -24.0026 2.00000
3 -23.6653 2.00000
4 -23.3283 2.00000
5 -14.0594 2.00000
6 -13.4358 2.00000
7 -12.5702 2.00000
8 -11.5604 2.00000
9 -10.5488 2.00000
10 -9.7796 2.00000
11 -9.4439 2.00000
12 -9.3283 2.00000
13 -8.9887 2.00000
14 -8.6234 2.00000
15 -8.4590 2.00000
16 -8.2140 2.00000
17 -7.8830 2.00000
18 -7.7000 2.00000
19 -7.1049 2.00000
20 -6.9417 2.00000
21 -6.7264 2.00000
22 -6.5341 2.00000
23 -6.3414 2.00048
24 -6.1905 2.01259
25 -5.9373 1.98298
26 0.0662 0.00000
27 0.1615 0.00000
28 0.5825 0.00000
29 0.6478 0.00000
30 0.9359 0.00000
31 1.1058 0.00000
32 1.1706 0.00000
33 1.3113 0.00000
34 1.5038 0.00000
35 1.5690 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
13.672 -16.751 -0.046 -0.021 0.005 0.058 0.027 -0.006
-16.751 20.554 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.242 0.011 -0.036 12.651 -0.014 0.048
-0.021 0.027 0.011 -10.242 0.060 -0.014 12.651 -0.080
0.005 -0.006 -0.036 0.060 -10.337 0.048 -0.080 12.778
0.058 -0.074 12.651 -0.014 0.048 -15.545 0.019 -0.065
0.027 -0.034 -0.014 12.651 -0.080 0.019 -15.545 0.108
-0.006 0.007 0.048 -0.080 12.778 -0.065 0.108 -15.716
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.161 0.073 -0.016 0.065 0.030 -0.006
0.570 0.140 0.151 0.069 -0.015 0.030 0.014 -0.003
0.161 0.151 2.270 -0.021 0.071 0.282 -0.014 0.049
0.073 0.069 -0.021 2.285 -0.119 -0.014 0.285 -0.082
-0.016 -0.015 0.071 -0.119 2.456 0.049 -0.083 0.412
0.065 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 4.12300 994.56435 -124.71342 -60.64814 -28.99893 -579.03921
Hartree 738.83639 1410.80069 694.06677 -60.58293 -15.02059 -423.90703
E(xc) -204.12815 -203.43215 -204.42729 0.07191 0.00039 -0.27994
Local -1320.39070 -2957.12981 -1166.34813 129.11658 42.72007 992.54257
n-local 17.34180 16.71727 15.97942 0.60864 -0.58818 -0.22307
augment 7.01792 6.37324 8.28698 -0.63304 0.14010 0.36394
Kinetic 746.20861 721.51159 766.81209 -8.15028 1.44813 10.29980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4580661 -3.0617653 -2.8105164 -0.2172682 -0.2990142 -0.2429414
in kB -5.5404351 -4.9054910 -4.5029456 -0.3481022 -0.4790738 -0.3892352
external PRESSURE = -4.9829572 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.186E+03 0.620E+02 0.342E+02 -.205E+03 -.707E+02 -.189E+01 0.190E+02 0.869E+01 0.151E-03 -.219E-03 0.245E-03
-.587E+02 -.434E+02 0.135E+03 0.538E+02 0.393E+02 -.149E+03 0.498E+01 0.420E+01 0.142E+02 0.261E-03 0.133E-03 0.513E-03
0.139E+02 0.477E+02 -.126E+03 -.386E+00 -.484E+02 0.134E+03 -.135E+02 0.760E+00 -.760E+01 -.187E-03 -.214E-03 0.248E-03
0.110E+03 -.155E+03 0.271E+02 -.142E+03 0.159E+03 -.475E+02 0.322E+02 -.294E+01 0.204E+02 0.185E-03 0.340E-03 0.383E-03
0.116E+03 0.132E+03 -.135E+01 -.119E+03 -.134E+03 0.112E+01 0.283E+01 0.210E+01 0.229E+00 -.244E-03 -.331E-03 0.146E-03
-.163E+03 0.643E+02 0.185E+02 0.166E+03 -.651E+02 -.180E+02 -.352E+01 0.748E+00 -.560E+00 0.350E-03 -.371E-03 0.233E-03
0.783E+02 -.258E+02 -.147E+03 -.799E+02 0.272E+02 0.150E+03 0.162E+01 -.158E+01 -.280E+01 -.108E-03 0.197E-03 0.252E-03
-.205E+02 -.144E+03 0.438E+02 0.200E+02 0.148E+03 -.441E+02 0.504E+00 -.335E+01 0.224E+00 -.694E-04 0.635E-03 0.832E-04
0.119E+02 0.426E+02 -.253E+02 -.121E+02 -.453E+02 0.271E+02 0.189E+00 0.263E+01 -.178E+01 -.386E-04 -.498E-04 0.217E-04
0.443E+02 0.125E+02 0.284E+02 -.468E+02 -.122E+02 -.304E+02 0.244E+01 -.232E+00 0.200E+01 -.233E-04 -.465E-04 0.567E-04
-.336E+02 0.268E+02 0.331E+02 0.352E+02 -.284E+02 -.353E+02 -.156E+01 0.161E+01 0.229E+01 0.305E-04 -.649E-04 0.141E-04
-.419E+02 0.127E+01 -.318E+02 0.436E+02 -.765E+00 0.343E+02 -.176E+01 -.517E+00 -.255E+01 0.297E-04 -.357E-04 0.266E-04
0.479E+02 0.346E+01 -.210E+02 -.511E+02 -.399E+01 0.215E+02 0.311E+01 0.545E+00 -.517E+00 -.929E-05 -.359E-05 0.317E-04
-.129E+02 -.123E+02 -.466E+02 0.145E+02 0.129E+02 0.492E+02 -.160E+01 -.640E+00 -.263E+01 -.336E-05 0.250E-04 0.224E-04
0.299E+02 -.232E+02 0.232E+02 -.329E+02 0.239E+02 -.238E+02 0.302E+01 -.653E+00 0.602E+00 0.294E-04 0.906E-04 0.172E-04
-.246E+02 -.266E+02 0.290E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.226E-04 0.811E-04 0.466E-06
-.216E+02 -.290E+02 -.243E+02 0.224E+02 0.301E+02 0.270E+02 -.788E+00 -.106E+01 -.269E+01 -.386E-04 0.725E-04 0.791E-05
-.623E+02 -.703E+02 -.581E+01 0.683E+02 0.747E+02 0.567E+01 -.639E+01 -.469E+01 0.104E+00 0.310E-04 0.637E-04 0.410E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.145E+02 -.297E+02 0.000E+00 0.000E+00 -.586E-13 0.180E+02 0.145E+02 0.297E+02 0.324E-03 0.303E-03 0.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67853 2.40882 4.72823 0.020901 0.040322 -0.006565
5.51629 4.75207 3.67612 -0.003395 0.046375 -0.017292
3.31672 3.79530 6.58783 0.033254 0.060643 0.032473
2.68536 6.44056 6.19296 0.492524 0.421516 -0.030889
3.28377 2.49004 5.59456 -0.004174 -0.009768 -0.000782
5.98534 3.31470 4.30403 -0.028696 -0.027298 0.015260
2.64067 5.15447 7.22447 -0.042348 -0.142649 0.108447
5.30303 6.38145 3.74156 -0.025181 -0.019418 -0.050168
3.19504 1.25913 6.42386 0.005931 -0.013162 -0.001989
2.13246 2.59992 4.65724 -0.003543 -0.008317 -0.024869
6.71299 2.56775 3.24545 -0.004955 -0.009083 0.042723
6.82371 3.56292 5.51260 0.013148 -0.013312 -0.022737
1.19937 4.89539 7.46458 -0.031681 0.012644 0.023435
3.40332 5.46351 8.46695 -0.016077 -0.016445 -0.001013
3.87582 6.70118 3.44938 0.065629 0.010508 -0.010655
6.19447 7.02805 2.74034 0.019971 0.026595 -0.029221
5.66185 6.90741 5.10000 -0.036190 -0.018582 0.012716
3.49212 7.00250 6.20042 -0.455116 -0.340569 -0.038873
-----------------------------------------------------------------------------------
total drift: -0.011688 0.005399 0.012857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4070235127 eV
energy without entropy= -90.4224413604 energy(sigma->0) = -90.41216280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.938 0.010 4.195
5 0.671 0.957 0.307 1.936
6 0.671 0.956 0.308 1.935
7 0.674 0.963 0.302 1.940
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 161.411
User time (sec): 160.604
System time (sec): 0.808
Elapsed time (sec): 161.596
Maximum memory used (kb): 890036.
Average memory used (kb): N/A
Minor page faults: 141842
Major page faults: 0
Voluntary context switches: 2610