[Pw_forum] QHA - phase transition

Eleftheria Gkogkosi elefthe at mail.ntua.gr
Sat Jan 9 08:33:17 CET 2016

 Dear All,

 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
 Eleftheria Gkogkosi
 Phd Student
 Applied Mathematics & Physics Dept.
 National Technical University of Athens

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