[Pw_forum] Problem in QHA

[Paolo Giannozzi]

"NaN appears". Where do they appear, in which file, after which
calculation ...

P.
On Tue, 2013-04-02 at 03:28 -0700, zafar rasheed wrote:
> 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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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222