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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.<o:p></o:p></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?<o:p></o:p></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><o:p></o:p></p>
<p class="Standard"><o:p> </o:p></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<o:p></o:p></p>
<p class="Standard">case.outputeos either.<o:p></o:p></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:<o:p></o:p></p>
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Messages by Thread [Wien] case.energy issue fatima DFT [Wien] optimisation of a alloyed structure fatima DFT. Re: [Wien] optimisation of a alloyed structure fatima DFT</div>
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<p class="Standard"><o:p> </o:p></p>
<p class="Standard">I optimize volume using graphical user interface and save calculations in a directory specified. Then<o:p></o:p></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 <o:p></o:p></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"><o:p></o:p></span></p>
<p class="PreformattedText"><o:p> </o:p></p>
<p class="PreformattedText">####################################<o:p></o:p></p>
<p class="PreformattedText"># #<o:p></o:p></p>
<p class="PreformattedText"># E - PLOT #<o:p></o:p></p>
<p class="PreformattedText"># Extension by Morteza Jamal #<o:p></o:p></p>
<p class="PreformattedText"># (2014) #<o:p></o:p></p>
<p class="PreformattedText">####################################<o:p></o:p></p>
<p class="PreformattedText"><o:p> </o:p></p>
<p class="PreformattedText"><o:p> </o:p></p>
<p class="PreformattedText">shift: No more words.<o:p></o:p></p>
<p class="PreformattedText" style="margin-bottom:14.15pt">breaksw: endsw not found.<o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">Then on the command line give this command:</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier;"><o:p> </o:p></span></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">x eosfit
</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">which give</span><o:p></o:p></p>
<p class="PreformattedText"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;"> </span><o:p></o:p></p>
<p class="PreformattedText"> Enter V0-exp. for an estimate of B and BP using EOS2 and the experimental<o:p></o:p></p>
<p class="PreformattedText"> equillibrium volume. Make sure there is a `.` in the number. (Fill out `0` if<o:p></o:p></p>
<p class="PreformattedText"> you are interested the (Birch-)Murnaghan equation of state only.) :<o:p></o:p></p>
<p class="PreformattedText">forrtl: severe (24): end-of-file during read, unit -4, file /proc/28524/fd/0<o:p></o:p></p>
<p class="PreformattedText">Image PC Routine Line Source
<o:p></o:p></p>
<p class="PreformattedText">eosfit 000000000041ACC5 Unknown Unknown Unknown<o:p></o:p></p>
<p class="PreformattedText">eosfit 000000000040514F MAIN__ 249 eosfit.f<o:p></o:p></p>
<p class="PreformattedText">eosfit 0000000000402786 Unknown Unknown Unknown<o:p></o:p></p>
<p class="PreformattedText">libc.so.6 00002B30B63BDB15 Unknown Unknown Unknown<o:p></o:p></p>
<p class="PreformattedText">eosfit 0000000000402679 Unknown Unknown Unknown<o:p></o:p></p>
<p class="PreformattedText">0.000u 0.001s 0:00.00 0.0% 0+0k 0+88io 0pf+0w<o:p></o:p></p>
<p class="PreformattedText" style="margin-bottom:14.15pt">error: command /home/guest/softwares/WIEN2k_14/eosfit eosfit.def failed<o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">While my eos.fit.def file have:<o:p></o:p></span></p>
<p class="Standard"><o:p> </o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">20,'SrHfO3.struct', 'old', 'formatted',0
</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">55,'SrHfO3.vol', 'old', 'formatted',0
</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">66,'SrHfO3.outputeos', 'unknown','formatted',0
</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">9,'SrHfO3.eosfit', 'unknown','formatted',0
</span><o:p></o:p></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">11,'SrHfO3.eosfitb', 'unknown','formatted',0 <o:p></o:p></span></p>
<p class="Standard"><span style="font-size: 10.5pt; font-family: Courier; background: yellow;">
<o:p></o:p></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.<o:p></o:p></p>
<p class="Standard"><br>
</p>
<p class="Standard">Best regrads</p>
<br>
<p></p>
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