[Pw_forum] Problem in QHA

[zafar rasheed]

Dear All Users
I am working on pure ZnO and by
creating some defects in ZB phase (Using 8 atoms). I want to calculate thermal
properties using QHA. But in output file internal energy and entropy
appears but output in case of Cv and vibrational energy NaN appears.
I am suffering from this problem last three months. I have reduced
Cutoff energy upto 20 Ryd in scf file and, tr2_ph up to 10^-20 in
phonon input file but output is same (NaN).

Would any body help me to solve this problem. 



Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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