[Pw_forum] vc-relax for a Magnetic atom

Huiqun Zhou hqzhou at nju.edu.cn
Fri Nov 25 06:55:52 CET 2011

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.


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