Dear Tomas Kana,<br><br> Thanks a lot for your replay. But according to your suggestion I have tried : <span style="color:rgb(51,102,255)">grep :LAT case.scf | tail -1<br><font color="#000000"><br>But from this command is giving the lattice constant of my last structure file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using your command I am getting the lattice constant </font></span><span style="background-color:rgb(0,0,153);color:rgb(51,102,255)"></span>of +4% c/a value.<br>
My question is in which output file I can find the optimized c/a value? <br><br><br>
On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana <<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>> wrote:<br>><br>> Dear Vijaykumar Gudelli,<br>> Try to extract the values of lattice constants from your scf files:<br>
> grep :LAT case.scf | tail -1<br>> Regards<br>> Tomas Kana<br>><br>><br>> Dear Prof. Blaha and Wien2k users,<br>><br>> I'm doing optimization for a Hexagonal system with varying<br>
> c/a and with constant volume (option 2 as per User Guide from the option x<br>> optimization)<br>> But I could not able find out the optimized c/a ratio. I have used the<br>> option to plot the graph E vs c/a in w2web page.<br>
> But I did not get the value of c/a ratio.<br>> Can any one tell me which file I have to look for this?<br>><br>><br>> --<br>> -- *Regards*<br>><br>><br>> VIJAY KUMAR GUDELLI<br>> <<a href="mailto:vkgudelli@gmail.com" target="_blank">vkgudelli@gmail.com</a>><br>
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<br><br><br><br>--<br>-- Regards<br><br><br>VIJAY KUMAR GUDELLI<br><a href="mailto:vkgudelli@gmail.com" target="_blank">vkgudelli@gmail.com</a><br>