Dear Chandrika,<br>Thank you for your suggestion.I will examine the whole process as your suggestions.<br><br><b><i>Chandrika <rcais@cal3.vsnl.net.in></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"> <meta content="MSHTML 6.00.6000.16481" name="GENERATOR"> <style></style> <div><font face="Arial" size="2">Dear Mary,</font></div> <div><font face="Arial" size="2">If your structure has a lot of forces you will need to do MINI first to optimize xyz positions.</font></div> <div><font face="Arial" size="2">Also you could check other ground state properties like cell parameters, c/a, DOS etc. This would give you a clue about any possible input errors.</font></div> <div><font face="Arial" size="2">Hope this helps,</font></div> <div><font face="Arial" size="2">Chandrika</font></div> <blockquote style="border-left:
2px solid rgb(0, 0, 0); padding-right: 0px; padding-left: 5px; margin-left: 5px; margin-right: 0px;"> <div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;">----- Original Message ----- </div> <div style="background: rgb(228, 228, 228) none repeat scroll 0%; -moz-background-clip: -moz-initial; -moz-background-origin: -moz-initial; -moz-background-inline-policy: -moz-initial; font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>From:</b> <a title="us.white@yahoo.com" href="mailto:us.white@yahoo.com">Mary White</a> </div> <div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>To:</b> <a
title="wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien2k</a> </div> <div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>Sent:</b> Saturday, August 04, 2007 2:59 PM</div> <div style="font-family: arial; font-style: normal; font-variant: normal; font-weight: normal; font-size: 10pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"><b>Subject:</b> [Wien] a serious problem about optimization of hexagonal cell</div> <div><br></div>Dear all users,<br> Nowadays,I'm focused on the optimization of hexagonal cell. I know using full-potential method to optimize the hexagonal or the orthogonal cell is a little trouble. But I really know how to do this. I have learned the optimization notes in the web of WIEN2K.I minimized atomic positions and lattice
constants as the notes said. <br> First, I used the experimental structure on a high pressure phase to optimize the c/a,for example -4,-2,0,2,4 as the notes says. Then I plot the E vs c/a.The plot isn't a perfectly parabolic.But the minimum of energy is still canbe found. So I continue to start a loop over the five c/a ratios. Five c/a correspond to five different structures,as to every structure,I optimize the volumes. So, as to every a c/a, I can plot E~V parabolic,that is,I can get five energy and correspond volumes,these are all the minimum energy on the parabolic lines.But when I use these datas to get the EOS,the value of B0 is not coincide with the value got from the pseudo-potential method.And the finally E~V is a similar line.The range of pressure got from EOS is very small,almost a same pressure.I am puzzled with that.<br> I want to know whether the method and
process I used is right.If something wrong,how I can do ? I am sorry to waste you so much time. I think the optimization of hexagonal cell is a generalized problem,so if anyone knows,please give me some advise.Any comments will be appreciated.Thank you in advance.Thanks a lot.<br> Mary<br> <div> </div><hr size="1"> Need a vacation? <a
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