<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear all,</DIV>
<DIV> </DIV>
<DIV>i have some few doubts in running minimization. </DIV>
<DIV>1. i have to come to conclusion about the force from FORxxx or FGLxxx?</DIV>
<DIV>2. FORxxx or FGLxxx from case.scf_mini or case.scf?</DIV>
<DIV>3. I got the error "STOP in MINI, FORCES small". I think, it doesn't mean error, it is converged. am i right?</DIV>
<DIV>4. In faq, mentioned that DELTA was too large (force changed sign !!!,), it could even diverge. in my case, FOR001 changed from 5.186 to -0..236. DELTA is small, but force</DIV>
<DIV>is changed in sign. how to consider this?</DIV>
<DIV>5. There are forces in atom 1 and 3. After minimization, the position coordiante are changed. i listed below, is it in acceptable range?</DIV>
<DIV> </DIV>
<DIV>atom 1: x=0.1697 y=0.3394 z=0.25 (before mini)</DIV>
<DIV> X=0.17157187 Y=0.34314374 Z=0.25000000 (after mini)</DIV>
<DIV> </DIV>
<DIV>atom 3:x=0.333333 y=0.666667 z=0.5629 (before mini)</DIV>
<DIV> X=0.33333333 Y=0.66666667 Z=0.56569269 (after mini)</DIV>
<DIV> </DIV>
<DIV>Thanks in advance.</DIV>
<DIV> </DIV>
<DIV>regards, </DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Santhy Jaiker</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Research Scholar </FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Materials Thermodynamics Lab</FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Department of Metallurgical and Materials Engineering</FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Indian Institute of Technology Madras</FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>Chennai - 600 036</FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif" size=2>India</FONT></DIV>
<DIV><FONT face="verdana, helvetica, sans-serif"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR style="COLOR: rgb(185,185,185)"></FONT><SPAN style="COLOR: rgb(185,185,185)">Whatever the mind can conceive and believe, the mind can achieve. </DIV>
<P class=auth>Dr. Napoleon Hill
<P class=auth><SPAN style="COLOR: rgb(185,185,185)"><FONT face=Verdana>**********************************************</FONT></SPAN><BR style="COLOR: rgb(185,185,185)"></SPAN><BR></DIV></td></tr></table><br>
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