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<p>Did you use the option "optimize; 1) vary VOLUME..."?</p>
<p>after the calculation you <br>
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<p>plot E vs. volume <br>
</p>
<p>and case.eosfit will appear<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Nazia Erum <erum.n@hotmail.com><br>
<b>Enviado:</b> sábado, 24 de junio de 2017 08:28 a. m.<br>
<b>Para:</b> wien 2k<br>
<b>Asunto:</b> [Wien] How to extract lattice parameter as a function of pressure?</font>
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<p>Dear Prof. Blaha and wien2k users,</p>
<p><br>
</p>
<p></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier">I am working on pressure variation study of cubic perovskite SrHfO3.</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier">Can you tell me how to extract lattice parameter as a function of pressure?</span></p>
<p class="Standard">I didn't find it in case.eosfit as mentioned here:
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04276.html" id="LPlnk74982" previewremoved="true">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04276.html</a></p>
<p class="Standard"> </p>
<p class="Standard">After x eosfit, in the case.eosfit, I can only find three colums, which I think corresponding to volume, energy and pressure. But no lattice constant information. I can't find any lattice constant information in</p>
<p class="Standard">case.outputeos either.</p>
<p class="Standard">I also adopt method already mention by Sir Peter Blaha and Sir Stefen
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="LPlnk956515" previewremoved="true">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> and have following problem:</p>
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<p class="Standard"> </p>
<p class="Standard">I optimize volume using graphical user interface and save calculations in a directory specified. Then</p>
<p class="Standard">Use command <span style="font-size:10.5pt; font-family:Courier; background:yellow">
eplot –h and read the info on the screen </span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">Then eplot -a gives this</span><span style="color:red"></span></p>
<p class="PreformattedText"> </p>
<p class="PreformattedText">####################################</p>
<p class="PreformattedText"># #</p>
<p class="PreformattedText"># E - PLOT #</p>
<p class="PreformattedText"># Extension by Morteza Jamal #</p>
<p class="PreformattedText"># (2014) #</p>
<p class="PreformattedText">####################################</p>
<p class="PreformattedText"> </p>
<p class="PreformattedText"> </p>
<p class="PreformattedText">shift: No more words.</p>
<p class="PreformattedText" style="margin-bottom:14.15pt">breaksw: endsw not found.</p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">Then on the command line give this command:</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier"> </span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">x eosfit
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">which give</span></p>
<p class="PreformattedText"><span style="font-size:10.5pt; font-family:Courier; background:yellow"> </span></p>
<p class="PreformattedText"> Enter V0-exp. for an estimate of B and BP using EOS2 and the experimental</p>
<p class="PreformattedText"> equillibrium volume. Make sure there is a `.` in the number. (Fill out `0` if</p>
<p class="PreformattedText"> you are interested the (Birch-)Murnaghan equation of state only.) :</p>
<p class="PreformattedText">forrtl: severe (24): end-of-file during read, unit -4, file /proc/28524/fd/0</p>
<p class="PreformattedText">Image PC Routine Line Source
</p>
<p class="PreformattedText">eosfit 000000000041ACC5 Unknown Unknown Unknown</p>
<p class="PreformattedText">eosfit 000000000040514F MAIN__ 249 eosfit.f</p>
<p class="PreformattedText">eosfit 0000000000402786 Unknown Unknown Unknown</p>
<p class="PreformattedText">libc.so.6 00002B30B63BDB15 Unknown Unknown Unknown</p>
<p class="PreformattedText">eosfit 0000000000402679 Unknown Unknown Unknown</p>
<p class="PreformattedText">0.000u 0.001s 0:00.00 0.0% 0+0k 0+88io 0pf+0w</p>
<p class="PreformattedText" style="margin-bottom:14.15pt">error: command /home/guest/softwares/WIEN2k_14/eosfit eosfit.def failed</p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">While my eos.fit.def file have:</span></p>
<p class="Standard"> </p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">20,'SrHfO3.struct', 'old', 'formatted',0
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">55,'SrHfO3.vol', 'old', 'formatted',0
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">66,'SrHfO3.outputeos', 'unknown','formatted',0
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">9,'SrHfO3.eosfit', 'unknown','formatted',0
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">11,'SrHfO3.eosfitb', 'unknown','formatted',0 </span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">
</span></p>
<p class="Standard"><span style="font-size:10.5pt; font-family:Courier; background:yellow">OR THERE IS ANY ALTERNATE WAY TO PERFORM THIS IN CONVENIENT </span>WAY. Please Guide me thank you in advance.</p>
<p class="Standard"><br>
</p>
<p class="Standard">Best regrads</p>
<br>
<p></p>
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