[Pw_forum] *.fc file in PW_SCF help.
Mikiyas Tsegaye
mastermik at gmail.com
Fri Jul 31 16:45:02 CEST 2009
Dear Professor Isaev,
I was hoping you could help me with the Force Constants file in
Quantum espresso. I have read your description of this *.fc output on
the forum, and it's very clear. However, my question is this: if R is
given as, R = a*m1+b*m2+c*m3, then the nearest neighbors would be at
R(1,1,1), which is the next unit cell. But what about the interaction
terms for the atoms within the same unit cell?
- Mikiyas Tsegaye
ECE dept, UVA
charlottesville, VA, USA
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