"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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
