<div dir="ltr">yes, it is bulk modulus.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, May 31, 2014 at 8:33 PM, Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div>Dear Paolo Giannozz Sir,<br><br></div>Thank you very much for your replay.<br>
<br></div>I gone thorough the the ev.f90 file. <br><br></div>My system is cubic. I created the input file according to the ev.f90.<br>
</div>i got out file like this bellow<br><br><br># equation of state: birch 1st order. chisq = 0.9801D-07<br># a0 = 11.11 a.u., k0 = 1829 kbar, dk0 = 3.70 d2k0 = 0.000 emin = -301.09409<br># a0 = 5.880 Ang,<b> k0 = 182.9 GPa</b>, V0 = 343.058 (a.u.)^3, V0 = 50.836 A^3<br>
<br>#########################################################################<br># Lat.Par E_calc E_fit E_diff Pressure Enthalpy<br># a.u. Ry Ry Ry GPa Ry<br>
#########################################################################<br> 11.096 -301.09469 -301.09405 -0.00064 0.80 -301.07622<br> 11.022 -301.09296 -301.09279 -0.00017 4.69 -300.98618<br>
10.947 -301.08950 -301.08963 0.00014 8.98 -300.88943<br> 10.870 -301.08408 -301.08439 0.00031 13.68 -300.78540<br> 10.792 -301.07652 -301.07685 0.00033 18.86 -300.67353<br>
10.714 -301.06650 -301.06679 0.00029 24.57 -300.55307<br> 10.511 -301.02888 -301.02883 -0.00005 41.52 -300.20946<br> 10.301 -300.96888 -300.96853 -0.00034 63.26 -299.79377<br>
10.082 -300.87934 -300.87948 0.00014 91.37 -299.28816<br><br><br></div>I just want to know one thing. In this file <b>k0 = 182.9 GPa</b> is bulk modulus value or something else ?. <br><br></div><div class="">
Thank you very much in advance.<br>
<div><div><div><div><br></div></div></div></div></div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Fri, May 30, 2014 at 4:43 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>On Thu, 2014-05-29 at 12:41 +0530, Peram sreenivasa reddy wrote:<br>
<br>
> I want to calculate the equation of state by using Quamtum<br>
> Espresso.<br>
<br>
</div>see code PW/tools/ev.f90<br>
<span><font color="#888888"><br>
P.<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
</font></span><div><div><br>
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