Hi Aulia Sukma Hutama What you need to do is renaming the C.hsc.psf and the C.tm2.psf. C.psf is OK. Best wishes! 2010/11/4 cornil david <[email protected]>
> Hi Aulia, > > I guess the problem comes from the fact that you have surely written "C" > for carbon in the ChemicalSpecies block while the name of the element and > the name of the pseudopotential files should be exactly the same. > So, as Marty said you can resolve this problem by written C.tm2 or C.hsc in > the block, function of the pseudopotential you used. Or also you can rename > the pseudopotential you used as C.psf and using the chemical symbol for the > element in the block > > Regards; > > > David "Pocket" Cornil > > > ------------------------------ > *De :* Marty Blaber <[email protected]> > *À :* [email protected] > *Envoyé le :* Mer 3 novembre 2010, 10h 57min 10s > *Objet :* Re: [SIESTA-L] Carbon pseudopotential > > Hi Aulia, > > In general, it is difficult to figure out your problem without the input > and output files. > > However, maybe this will help: > In the species block, you must include everything in the file name except > the extension, eg: > %block ChemicalSpeciesLabel > 1 6 C.tm2 > 2 6 C.hsc > %endblock ChemicalSpeciesLabel > > Cheers, > Marty > > > On 3 November 2010 09:42, Aulia Hutama <[email protected]> wrote: > >> Dear all, >> >> I'm a new user of Siesta >> I'm about to calculate carbon based material such as diamond and carbon >> nanotube >> >> when run the program, I used the C pseudopotential from the Tutorial >> directory, either C.hsc.psf or C.tm2.psf, it stopped working. It said >> "Please generate the pseudopotential" >> >> Can anyone tell me how to solve this problem? >> >> Regards, >> Aulia Sukma Hutama >> >> > >
