[Pw_forum] Confused by BO/FPMD/CP
naivebamboo at hotmail.com
Thu Mar 22 15:55:22 CET 2007
Dear ESPRESSO users,
I am confused by the MD methods in pwscf and those in CP. I hope I
can get some help from you and clarify my questions:
1. Is the "MD" or "VCMD" in pwscf (I found them in PWGUI) BO MD
2. What's' fpmd'? Is it the same as Ehrenfest MD?
3. If I want to get the energy of a serial of configures(I want to use
MD to produce those configurations automatically), which method should I
choose? (BO MD is better?) If the "MD" in PWSCF is actually BO MD, should I
use pw.x or cp.x to run the MD?
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