<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Respected Prof. Blaha,<br><br>I have tried to perform the AFM calculations as test on Cr as given in the manual. I am not able to undersatnd how to flip the spin in .inst file.<br><br>What value(s) (either kappa or occupation no.) has to be changed in this file so that get changed ?<br><br>The contents of the .inst file for Cr (test example) is given below :<br>Cr<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,1.0 N<br>3,-3,0.0 N<br>4,-1,1.0 N<br>4,-1,0.0 N<br>Cr<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,1.0 N<br>3,-3,0.0 N<br>4,-1,1.0 N<br>4,-1,0.0 N<br>****<br>**** END of input (instgen_lapw)<br><br>Kindly help.<br><br>Regards,<br><font style="color: rgb(64, 127, 0);" size="4">Subhra Kulshrestha</font><br><span
style="color: rgb(191, 0, 191);">Senior Research Fellow(CSIR)<br>Condensed Matter Theory Group</span><br><span style="color: rgb(191, 95, 0);">School of Studies in Physics, Jiwaji University</span><br><span style="color: rgb(64, 127, 0);">Gwalior 474011 (M.P.) INDIA</span><br></td></tr></table><br>
<!--1--><hr size=1></hr>
The INTERNET now has a personality. YOURS! <a href="http://in.rd.yahoo.com/tagline_yyi_1/*http://in.yahoo.com/" target="_blank">See your Yahoo! Homepage</a>.