[Pw_forum] Pw_forum Digest, Vol 9, Issue 14

[Viet Bac]

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?





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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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