Dear Denis,<br>Firstly you have to check your Phonon dos norm is coming correct or not???<br>I think there is a problem calculating with phonon frequency(Omega).<br>Here i am giving you a reference from where you can get the important clue.<br>
<br>""""First-principles calculations of phonon and thermodynamic properties<br>of AlRE (RE= Y, Gd, Pr, Yb) intermetallic compounds ∗<br>Rui Wang† Shaofeng Wang, and Xiaozhi Wu""""""<br>
,<br><br><br><br>Department of Physics and Institute for Structure and Function, Chongqing University,<br>Chongqing 400044, P. R. China.<br><br><br><div class="gmail_quote">On Mon, Jul 30, 2012 at 2:57 PM, DENIS MAGERO <span dir="ltr"><<a href="mailto:magerode@gmail.com" target="_blank">magerode@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>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. <br>
<br>Attached is the file.<br> <br>
# Zero vibration energy: 0.0053709107 (Ry/cell)<br># Phonon DOS norm : 1.998766 ! 3N for check purpose, N number of atoms in the unit cell<br># T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B <br>
#<br># T E_internal F_vibration Specific heat (C_v) Entropy<br>############################################################################################################<br> 5.00 0.0053761511 NaN 0.0024038079 NaN<br>
10.00 0.0053762656 NaN 0.0048307667 NaN<br> 15.00 0.0053764576 NaN 0.0073049072 NaN<br> 20.00 0.0053767292 NaN 0.0098829693 NaN<br>
25.00 0.0053770872 NaN 0.0128304742 NaN<br> 30.00 0.0053775527 NaN 0.0168191020 NaN<br> 35.00 0.0053781734 NaN 0.0227957550 NaN<br>
40.00 0.0053790267 NaN 0.0316241179 NaN<br> 45.00 0.0053802120 NaN 0.0438189128 NaN<br> 50.00 0.0053818386 NaN 0.0594854231 NaN<br>
55.00 0.0053840137 NaN 0.0783989719 NaN<br> 60.00 0.0053868337 NaN 0.1001298120 NaN<br> 65.00 0.0053903795 NaN 0.1241557017 NaN<br>
70.00 0.0053947154 NaN 0.1499421117 NaN<br> 75.00 0.0053998891 NaN 0.1769907068 NaN<br> 80.00 0.0054059335 NaN 0.2048639362 NaN<br>
85.00 0.0054128686 NaN 0.2331939897 NaN<br> 90.00 0.0054207041 NaN 0.2616824973 NaN<br> 95.00 0.0054294410 NaN 0.2900952630 NaN<br>
100.00 0.0054390741 NaN 0.3182546901 NaN<span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div style="font-family:lucida console,sans-serif"><font size="3"><span><span><span>Dennis Magero,</span></span></span></font></div>
<div style="font-size:13px;background-color:transparent;font-family:lucida console,sans-serif"><font size="3"><span><span><span>M.Sc Student,<br>Computational group,<br></span></span></span></font></div><div style="font-size:13px;background-color:transparent;font-family:lucida console,sans-serif">
<font size="3"><span>Chepkoilel University College, ELDORET</span></font></div><div style="font-size:13px;background-color:transparent;font-family:lucida console,sans-serif"><font size="3"><span>KENYA.</span></font></div>
<br>
</font></span><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>