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 >
