[Octopus-users] Any tips for big systems (protein)?

[Nicola Spallanzani]

Hi Cheng,

with this input the simulation runs, then you can find the optimum 
variables starting from it:

*************************
CalculationMode = gs
Units = ev_angstrom
UnitsInput = ev_angstrom
UnitsOutput = ev_angstrom
FromScratch = yes
ParallelizationStrategy = par_domains
XYZCoordinates = "adjusted.xyz"
%Species
"C"  | 12.0107000 | spec_ps_psf |  6 | 1 | 0
"H"  | 1.00794000 | spec_ps_psf |  1 | 0 | 0
"O"  | 15.9994000 | spec_ps_psf |  8 | 1 | 0
"N"  | 14.0067400 | spec_ps_psf |  7 | 1 | 0
%
BoxShape = minimum
Radius = 5.0
Spacing  =  0.25
XCFunctional = lda_x + lda_c_pz_mod
MaximumIter = 200
ConvAbsDens = 1e-5
LCAOStart = yes
PoissonSolver = isf
Output = density
OutputHow = dx
******************************

Cheers,
Nicola



Cheng. W wrote:
> Dear Nicola,
> 
> Thanks for your patient answer. Attached is my input/output file.
> Any suggestions are welcomed.
> 
> Cheers
> Cheng