Dear Denis, Firstly you have to check your Phonon dos norm is coming correct or not??? I think there is a problem calculating with phonon frequency(Omega). Here i am giving you a reference from where you can get the important clue.
""""First-principles calculations of phonon and thermodynamic properties of AlRE (RE= Y, Gd, Pr, Yb) intermetallic compounds ? Rui Wang? Shaofeng Wang, and Xiaozhi Wu"""""" , Department of Physics and Institute for Structure and Function, Chongqing University, Chongqing 400044, P. R. China. On Mon, Jul 30, 2012 at 2:57 PM, DENIS MAGERO <magerode at gmail.com> wrote: > Dear all, > I,m calculating thermodynamic properties using QHA for magnesium hydride. > There is however a value of NaN for values of entropy and F_vibration. > Could someone please help. > > Attached is the file. > > # Zero vibration energy: 0.0053709107 (Ry/cell) > # Phonon DOS norm : 1.998766 ! 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 k_B > # > # T E_internal F_vibration Specific heat > (C_v) Entropy > > ############################################################################################################ > 5.00 0.0053761511 NaN > 0.0024038079 NaN > 10.00 0.0053762656 NaN > 0.0048307667 NaN > 15.00 0.0053764576 NaN > 0.0073049072 NaN > 20.00 0.0053767292 NaN > 0.0098829693 NaN > 25.00 0.0053770872 NaN > 0.0128304742 NaN > 30.00 0.0053775527 NaN > 0.0168191020 NaN > 35.00 0.0053781734 NaN > 0.0227957550 NaN > 40.00 0.0053790267 NaN > 0.0316241179 NaN > 45.00 0.0053802120 NaN > 0.0438189128 NaN > 50.00 0.0053818386 NaN > 0.0594854231 NaN > 55.00 0.0053840137 NaN > 0.0783989719 NaN > 60.00 0.0053868337 NaN > 0.1001298120 NaN > 65.00 0.0053903795 NaN > 0.1241557017 NaN > 70.00 0.0053947154 NaN > 0.1499421117 NaN > 75.00 0.0053998891 NaN > 0.1769907068 NaN > 80.00 0.0054059335 NaN > 0.2048639362 NaN > 85.00 0.0054128686 NaN > 0.2331939897 NaN > 90.00 0.0054207041 NaN > 0.2616824973 NaN > 95.00 0.0054294410 NaN > 0.2900952630 NaN > 100.00 0.0054390741 NaN > 0.3182546901 NaN > > > -- > Dennis Magero, > M.Sc Student, > Computational group, > Chepkoilel University College, ELDORET > KENYA. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120730/bc8945be/attachment.htm
