[Pw_forum] Pw_forum Digest, Vol 9, Issue 14

Viet Bac vietbacchemist at gmail.com
Fri Mar 14 05:16:02 CET 2008

Dear Pw_forum,

I am confusing when using mass of the atomic species for relaxation. In the
Doc/INPUT_PW, it was said that:

Mass_X      REAL      : mass of the atomic species [amu: mass of C = 12]
                                  *not used if calculation='scf','nscf',
'bands', 'phonon'*
So for  VCS calculation, which is better when using this parameter?

Phung Viet Bac
Division of Mathematical and Physical Science,
Graduate School of Natural Science and Technology,
Kanazawa University,
Kakuma, Kanazawa 920-1192, JAPAN
TEL: +81-76-264-5492
FAX: +81-76-264-6065
E-mail: vietbac at wriron1.s.kanazawa-u.ac.jp
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