<div dir="ltr">you could try with non zero value of starting temperature i.e T=0.1K or 1K, then see what happened.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 4, 2013 at 4:39 PM, zafar rasheed <span dir="ltr"><<a href="mailto:zafartariq2003@yahoo.com" target="_blank">zafartariq2003@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit" valign="top">Dear paolo<br>
<br>
<p style="margin-bottom:0in">Actually I want to calculate thermal
properties of ZnO by introducing sulphur in zinc-blende phase (Using
eight atoms with ibrav = 1).
</p>
<p style="margin-bottom:0in">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.</p>
<p style="margin-bottom:0in"><br>
</p>
<p style="margin-bottom:0in"><br>
</p># Zero vibration energy: 0.0293277437 (Ry/cell)<br># Phonon DOS norm : 24.011082 ! 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 R <br>
# C_v or S in J/(mol K): multiply by 8.314 <br># C_v or S in cal/(mol K): multiply by 1.985 <br>#<br># T E_internal F_vibration Specific heat (C_v) Entropy<br>############################################################################################################<br>
0.00
NaN NaN NaN NaN<br> 5.00 0.0300793317 NaN 0.2788638477 NaN<br> 10.00 0.0300935651 NaN
0.6381682839 NaN<br> 15.00 0.0301210193 NaN 1.1172445355 NaN<br> 20.00 0.0301656302 NaN 1.7181841655 NaN<br>
25.00 0.0302306777
NaN 2.3983538147 NaN<br> 30.00 0.0303177635 NaN 3.1017242975 NaN<br> 35.00 0.0304269434 NaN 3.7890528211 NaN<br>
40.00
0.0305573582 NaN 4.4409710005 NaN<br> 45.00 0.0307077649 NaN 5.0514603287 NaN<br> 50.00 0.0308768600 NaN 5.6219140746
NaN<br> 55.00 0.0310634489 NaN 6.1573325722 NaN<br> 60.00 0.0312665211 NaN 6.6640406791 NaN<br><br>Muhammad Zafar<br>
PhD Scholar<br>
Department of Physics<br>
The Islamia University of Bahawalpur,Pakistan</td></tr></tbody></table><br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
</div>