Hi Bozidar, That really depends on the kind of error you are obtaining on the reading of the pesudo by siesta. There are several points in which your e-mail provides incomplete information:
1) Have you downloaded the pseudopotential itself? If it's giving an error, then it might be corrupted. Difficult to happen, but could be. 2) Have you downloaded the input file and then generated the pseudo using atom? If so, then you may (inappropriately) be getting ghost states and this is the kind of error Chun is referring to; it has been discussed on the list a while ago. If this is the case (ghost states from a pseudo which is known to have none), then you should recompile atom with a good compiler (intel is very good), with -O2 optimization, and NOT -O3, which is known to, in some cases, induce to numerical errors. So, to really help you, you should provide more information on what you have actually done. Best regards, Marcos > Hi, I think you must have used the different compilers to make the siesta > and the atom. You can recompile the atom using the same compiler you used > to make siesta, than generate the pseudopotential again. > > Good luck. > > Chun > > ----- Original Message ----- > From: "Bozidar Butorac" <[EMAIL PROTECTED]> > To: <SIESTA-L@listserv.uam.es> > Sent: Thursday, October 05, 2006 4:48 PM > Subject: [SIESTA-L] pseudopotential problem > > >> Dear Siesta users >> >> I started calculation about Bismuth in Silicon. I downloaded >> pseudopotential for Bi from the SIESTA webpage, but after siesta reads >> input file, the calculation suddenly stops when the pseudopotentil for >> Bi is being read. >> >> I know that pseudopotential for Si is ok, because I did some simulations >> involving silicon before and everything was good. >> >> I think the problem is about the format of pseudopotential file for Bi, >> but I don't know how to fix it. >> >> Does anybody have an idea how to solve it? >> >> I also attached the output file. >> >> Thank you very much in advance. >> >> Cheers, >> >> Bozo >> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
