Dear Bipul,
i am using the nose MD calculation for liquid tin, with 120 atoms....
But the calculations are going really slow. Since siesta can made mainly
for MD calculations, so the calculations must be fast. SIESTA able to do
only 300 or 400 step in a whole day with 8 processors.................
If you refer to ionic steps (I mean, if you get a MD step = 400) I would
say this is not that bad if you stick to the DFT level.
I can't say that it's fast, but it's not slow either.
Riccardo
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Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
fax.: +34 93 581 2600
e-mail: [EMAIL PROTECTED]
