<div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">Thanks to Stefaan and Gerhard.<SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>Now I am trying to run the calculation using script.<SPAN style="mso-spacerun: yes"> </SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes">Dear all, </SPAN><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY:
'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">I have small confusion in optimization and mini.<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>In A2B compound, there are two free structural parameters, one for A and another one for B.<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>In SCF calculation, using optimum RKmax and k- point, the forces are reduced from 9.721 to 4.459 and 2.243 to 1.864.<SPAN style="mso-spacerun: yes"> </SPAN>In optimization notes L.D. Marks mentioned, look at the forces which is at least greater than 5mRy/bohr, otherwise you are more or less at the optimal positions.<SPAN style="mso-spacerun: yes"> </SPAN>In my calculation forces are less than 5, then <SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">I have to do volume optimization or
mini?<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"></SPAN><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">Thanks in advance.<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: normal"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">Regards,<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">Santhy Jaiker<o:p></o:p></SPAN></div><BR><BR><B><I>Gerhard Fecher <fecher@uni-mainz.de></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Principally it should be possible to use the script for volume optimization (or an adopted one).<BR><BR>Just make the klists
and in1 files with different extensions and copy them similar to the structure files.<BR><BR>Gerhard<BR>________________________________________<BR>Von: wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [Stefaan.Cottenier@fys.kuleuven.be]<BR>Gesendet: Dienstag, 26. Februar 2008 08:27<BR>An: wien@zeus.theochem.tuwien.ac.at<BR>Betreff: Re: [Wien] shell script<BR><BR>> Is it possible to run SCF calculation by varying RKmax from 5.5 to<BR>> 8.5 with step of 0.5 using shell scripts? Similarly for K point<BR>> also. It will be really helpful to optimize the parameters.<BR><BR>It is certainly possible, but requires some preparatory work:<BR><BR>* prepare all the case.in1 you need, with the different RKmax, saved<BR>under different file names<BR>* run 'x kgen' for all the k-meshes you need, save case.kgen and<BR>case.klist under different file names each time<BR><BR>Now make a very simple script that copies
the first case.in1 and<BR>case.kgen/klist to the proper directory name, runs to selfconsistency,<BR>saves everything. Then repeat for the next file name, etc.<BR><BR>Stefaan<BR><BR>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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