[Pw_forum] QHA - phase transition
elefthe at mail.ntua.gr
Sat Jan 9 08:33:17 CET 2016
I have been trying to implement Sn structural phase transition in
Quantum espresso, as in the following link:
I have tried adjusting various parameters (UPF files, relaxation, k-
and q-points, ecut-rho, etc) but my free-energy graphs never cross at
the correct point.
Maybe something wrong with the method I follow.
Is there a tutorial available in QE, specifically for structural phase
transition with temperature?
I could also dispatch my calculations if one had the time to check.
Thank you very much
Applied Mathematics & Physics Dept.
National Technical University of Athens
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