On Wed, 2013-04-10 at 04:18 -0700, zafar rasheed wrote: > > First I performs 1. scf calculation then 2. phonon calculation and > produce ZnO1S.fc file then 3. This ZnO1S.fc file use in QHA code and > run this QHA code.
the QHA code is currently not maintained. It shouldn't be difficult anyway to look into the various steps performed by the QHA codes and scripts and see where the NaN (Not a Number: the result of a forbidden operation, like a divide by zero) start to appear. A likely candidate for trouble is the T=0 case: notice that it is the only case where E_internal and C_v are NaN P.
