[Octopus-users] Any tips for big systems (protein)?
cheng at simulatio.jp
Mon Jul 14 06:46:19 WEST 2008
I am a new user of octopus, and I am doing a gs/td calculation of a
protein which includes 230 atoms. but the calculation always
automatically stopped at the Hartree part (in output file). The reason
is come from Poission solutions.
This is my input file, would you like to give me any hints on that
calculations for big system? How many atoms can be calculated in Octopus?
# Consult the manual for a brief explanation of the variables.
DebugLevel = 2
CalculationMode = gs
Units = ev_angstrom
UnitsInput = ev_angstrom
UnitsOutput = ev_angstrom
FromScratch = yes
#ParallelizationStrategy = par_domains + par_states
XYZCoordinates = "adjusted.xyz"
BoxShape = minimum
radius = 16
spacing = 0.22
XCFunctional = lda_x + lda_c_pz_mod
MaximumIter = 200
ConvAbsDens = 1e-5
LCAOStart = yes
PoissonSolver = multigrid
EigenSolver = cg_new
EigenSolverInitTolerance = 1e-2
EigenSolverFinalTolerance = 1e-6
EigenSolverFinalToleranceIteration = 6
EigenSolverMaxIter = 25
TypeOfMixing = broyden
siesta PSF format is used for pseudopotential, I know local basis is
faster. Is there any other way to deal with big system?
Thank you in advance
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