you could try with non zero value of starting temperature i.e T=0.1K or 1K, then see what happened.
On Thu, Apr 4, 2013 at 4:39 PM, zafar rasheed <zafartariq2003 at yahoo.com>wrote: > Dear paolo > > Actually I want to calculate thermal properties of ZnO by introducing > sulphur in zinc-blende phase (Using eight atoms with ibrav = 1). > > 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 ZnO1S.QHA.out file shows the following results. > > > > # Zero vibration energy: 0.0293277437 (Ry/cell) > # Phonon DOS norm : 24.011082 ! 3N for check purpose, N > number of atoms in the unit cell > # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N > modes), S in R > # C_v or S in J/(mol K): multiply by 8.314 > # C_v or S in cal/(mol K): multiply by 1.985 > # > # T E_internal F_vibration Specific heat > (C_v) Entropy > > ############################################################################################################ > 0.00 NaN NaN > NaN NaN > 5.00 0.0300793317 NaN > 0.2788638477 NaN > 10.00 0.0300935651 NaN > 0.6381682839 NaN > 15.00 0.0301210193 NaN > 1.1172445355 NaN > 20.00 0.0301656302 NaN > 1.7181841655 NaN > 25.00 0.0302306777 NaN > 2.3983538147 NaN > 30.00 0.0303177635 NaN > 3.1017242975 NaN > 35.00 0.0304269434 NaN > 3.7890528211 NaN > 40.00 0.0305573582 NaN > 4.4409710005 NaN > 45.00 0.0307077649 NaN > 5.0514603287 NaN > 50.00 0.0308768600 NaN > 5.6219140746 NaN > 55.00 0.0310634489 NaN > 6.1573325722 NaN > 60.00 0.0312665211 NaN > 6.6640406791 NaN > > 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 > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130404/39e903b5/attachment.html
