[Pw_forum] vc-relax for a Magnetic atom
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/2025/23a63183/attachment-0001.htm
[Pw_forum] vc-relax for a Magnetic atom
Dear Ali, It is bad habit. This is forum, where you can put input file, so expert can find the mistake. Another, thing it is good if you provide your affiliation, so we can know whom i am talking. My best suggestion, read tutorial and do examples. Really very helpful. Thanks Sanjeev On Wed, Nov 23, 2011 at 1:36 PM, Ali ALLAM wrote: > > > 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 > > -- *Dr. Sanjeev Kumar Gupta* *Post Doctoral Fellow, (Ministry of New and Renewable Energy) Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, India* -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2023/24690edb/attachment.htm
[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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2023/da24ae06/attachment.htm
