I just can't understand why you need to do vc-relax to an single atom system. Usually, you need to put the atom in a big enough supercell, do you think there are any geometric parameters need to be optimized in such a case?
What you need to do is to determine how big the supercell should be. dr. zhou huiqun @earth sciences, nanjing university, china ----- Original Message ----- From: Ali ALLAM To: pw_forum at pwscf.org ; giannozz at democritos.it Sent: Wednesday, November 23, 2011 4:06 PM Subject: [Pw_forum] vc-relax for a Magnetic atom Dear All I want to calculate the vc-relax for a magnetic atom, like the manganese Mn. I try to do it, but always , i obtain errors and the calculation is not good at all. So what should i add in my input to obtain a better calculation for Mn. Can anybody send for me to ali.allam2 at hotmail.com an example for the vc-relax for a magnetic atom. Thanks Ali ------------------------------------------------------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111125/23a63183/attachment-0001.htm