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

[Cheng. W]

Hi, Nicola,

Thank you very much, the job works fine!

Cheers
Cheng

Nicola Spallanzani wrote:
> 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
>>     
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>
>