<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Wilfredo,<br><br>Yes, T_start, T_end, T_step are integers. If you like use small T_step, just go to /QHA/SRC/F_QHA.f90 and edit the line 65: <br><br>integer :: T_start, T_end, T_step<br><br>just change the line to real (kind=8) :: T_start, T_end, T_step<br><br>Then recompile QHA.<br>What is the temperature range you are interested in? Any problem, please let me know.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Wilfredo Ibarra Hernández <wibarrah@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> Pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Tue, February 15, 2011 7:29:53 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] [Pw_Forum] specific heat<br></font><br>
Dear all.<br><br>In the past I was asked if someone worked with the calculation of specific heat. I'm working with QHA, but I have a question.<br><br>The temperature for this calculation, It's necessary be integer? because I modify the Edit_me file, but when I put delta_T with values like 0.1 the calculation not write anything in the "system.QHA.out" and I need this values because I want make a graphic "Cv/T^3 Vs. T". And the important values are near to zero.<br>
<br>Thanks for you help.<br><br><br style="color: rgb(102, 102, 102);"><span style="color: rgb(153, 153, 153);">~~~~~~~~~~~~~~~~~~~~~~~~~~~</span><br style="color: rgb(153, 153, 153);"><span style="color: rgb(153, 153, 153);">Ibarra Hernández Wilfredo</span><br style="color: rgb(153, 153, 153);">
<span style="color: rgb(153, 153, 153);">Master student in materials science</span><br style="color: rgb(153, 153, 153);"><span style="color: rgb(153, 153, 153);">Cinvestav unidad Quéretaro</span><br style="color: rgb(153, 153, 153);">
<span style="color: rgb(153, 153, 153);">Quéretaro, Mèxico.</span><br>
</div></div>
</div><br>
</body></html>