Hi Eric, You must sign up for a user account on the SIESTA website to access the pseudopotentials: this took a day or two for me. Then, once you log in, on your user menu on the left you will see an option for pseudos and bases. Regards, Chris
2009/6/8 Eric Perim <eric.pe...@gmail.com>: > Thanks for the helpful tutorial. But where is this Siesta pseudopotential > database you mention on it? > > Regards, > Eric > > 2009/6/4 Zhong-Li Liu <zl.liu.c...@gmail.com> >> >> Dear Andrei, >> Thank you for your kind reply, and I shall have some tests >> according your suggestion. >> >> Best regards, >> >> Zhongli >> >> On 04/06/2009, apost...@uni-osnabrueck.de <apost...@uni-osnabrueck.de> >> wrote: >> >> Dear Andrei, >> >> You said in your SIESTA-tuto that the frozen phonon calculations >> >> usually >> >> proceed after CG relaxation. >> > >> > Dear Zhongli, >> > this is not obligatory, techniclly speaking, but any book on phonons >> > tells you how they are introduced from Taylor expansion arond >> > the equilibrium. So, this equilibrium first has to be found. >> > If your system does not have internal coordiates you don't have >> > to worry (say, for pure NaCl you can calculate phonons right away >> > for any lattice constant without a need to relax), but if the internal >> > cordinates are present (as say in wurtzite or rutile) - yes, >> > the relaxation in principle should be done first. >> > Oterwise, you have a chance to get imaginary modes >> > with eigenector pointing towards the relaxed >> > geometry, where the system would be able to lower its energy. >> > >> >> Is that means we should >> >> first set "MD.TypeOfRun CG" to relax >> > >> > yes >> > >> >> and then change it to "MD.TypeOfRun FC" >> >> with "UseSaveData T" >> > >> > yes >> > >> >> and "MD. UseSaveXV T" to calculate the force constants? >> > >> > No, in fact I suggested to copy the relaxed coordinates >> > into the .fdf file and then proceed phonons with >> > MD. UseSaveXV F >> > But it is just a suggestion. >> > >> > Best regards >> > >> > Andrei >> > >> >> >> -- >> PhD. student of IAMP, Sichuan University, China >> E-mail: zl.liu.c...@gmail.com > > > > -- > ========================================== > Eric Perim Martins > Universidade Estadual de Campinas - UNICAMP > Instituto de Física Gleb Wataghin - IFGW > Grupo de Sólidos Orgânicos e Novos Materiais - GSONM > Departamento de Física Aplicada (DFA) - Sala 19 > Campinas - São Paulo - Brasil > CEP 13083-970 > Telefone: (19)3521-0289 - Ramal 10289 > MSN: pe...@nextwave.com.br > ========================================== >
