I have just given a brief look at the input file for the fcc phase, but I already see three things that caught my eye.
1) Have you performed a convergence study on the mesh cutoff? I'd say 120 Ry would be a bit too low. 2) Most important of all, I think your calculation could be made only for the gamma point. If you look at the kgrid_Monkhorst_Pack block, you have written "kgrid_Alnhorst_Pack" :) 3) This might not be so important, but since we're dealing with a metal, I'd have more extended orbitals. The Energy Shift you use, which is roughly 340 meV, leads to quite localized orbitals. Nevertheless, I'd guess that once you correct the typo for the MP grid, the next most important item would be (1). Just remember to make convergence studies for both the mesh cutoff and the MP grid fineness, if you haven't done so. How do the values for the bulk modulus come out, in comparison to other DFT calculations? Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Haiyan > > Hi Marcos, > > Thanks a lot for your reply. > > The PP is one of the pseudos translated from the abinit database. > > Attached Please find the psedoptential file, one input file for fcc phase > of Al, and one for hcp phase for Al. > > Looking forward to your good news. Thanks. > > > > Helien > > > >> Date: Mon, 2 Mar 2009 15:29:09 +0100 >> From: marcos.veriss...@uclouvain.be >> Subject: Re: [SIESTA-L] PP and basis set for Aluminum >> To: SIESTA-L@listserv.uam.es >> >> Can you send more details on your calculations (inputs and outputs so >> we >> can check parameters)? I'd guess the pseudo potentials provided "by the >> code" (I couldn't find any pseudo for Al either in the Tests or >> Examples... is it one of the pseudos translated from the abinit >> database?) >> should be sufficiently good to describe the energetics of bulk Al - >> would >> test them, anyway, as you are doing. >> >> Cheers, >> >> Marcos >> >> >> Vous avez écrit / You have written / Lei ha scritto / Você >> escreveu... >> XiaoHaiyan >> > >> > Dear Siesta users, >> > >> > Does anyone have accurate Pseudopotential and basis set for bulk fcc >> Al? >> > >> > Using the PP of Al provided by the code, the hcp phase of bulk Al is >> much >> > more stable than its fcc phase, which is in contrast to experiments. >> I >> > also tried to generate the PP by myself, while the situation is the >> same. >> > >> > If anyone can share the PP with us and the result is consistent with >> > experiments, we can list you as the co-author when we publish the >> > work.Thanks. >> > >> > >> > >> > Helien >> > >> > _________________________________________________________________ >> > Live >> SearchÃÃõÃÃÃ÷£¬¿ìÃüìÃ÷ÃÃõµÃÃûÃ÷£¡ >> > http://www.live.com/?scope=video >> > >> >> >> -- >> Dr. Marcos Verissimo Alves >> Post-Doctoral Fellow >> Unité de Physico-Chimie et de Physique des Matériaux (PCPM) >> Université Catholique de Louvain >> 1 Place Croix du Sud, B-1348 >> Louvain-la-Neuve >> Belgique >> >> ------ >> >> Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. >> >> Free translation: >> >> Gort, Google is your friend. Google is your friend. Google is your >> friend. > > _________________________________________________________________ > ä¸Windows Live ä¸å½é¦é¡µï¼ä¸è½½ææ°ç MSNï¼ > http://im.live.cn/ -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. Free translation: Gort, Google is your friend. Google is your friend. Google is your friend.
