<div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">Dear Wien2k users,<o:p></o:p></span></div> <div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"> <o:p></o:p></span></div> <div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style=""> </span>I am facing problem in <span style=""> </span>Fe –BCC spin polarization calculation.<span style=""> </span><span style=""> </span>I optimized the Fe-BCC non magnetic structure without any problem. I used same parameters for magnetic and non-magnetic calculation.<span style=""> </span>The Parameters as follows.<span style=""> </span> <o:p></o:p></span></div> <div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><o:p> </o:p></span></div> <div style="margin-left: 0.5in; text-indent: -0.25in;"><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style="">1.<span
style="font-family: 'Times New Roman'; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"> </span></span></span><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">RMT=2.2 Kmax=8.5 k-point=14000 Gmax=14 Core and valence electron separation = -7.0 Ry.]<o:p></o:p></span></div> <div style="margin-left: 0.5in; text-indent: -0.25in;"><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style="">2.<span style="font-family: 'Times New Roman'; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"> </span></span></span><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">LAPW for all orbital except for 3d, for 3d APW<o:p></o:p></span></div> <div style="margin-left: 0.5in; text-indent: -0.25in;"><span
style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style="">3.<span style="font-family: 'Times New Roman'; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"> </span></span></span><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">Switch –in1new<o:p></o:p></span></div> <div style="margin-left: 0.5in; text-indent: -0.25in;"><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style="">4.<span style="font-family: 'Times New Roman'; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"> </span></span></span><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">After running scf calculation, I added LO for 2d orbital (2 1.000 0.000 CONT 1) in case.in1
file.<o:p></o:p></span></div> <div style="margin-left: 0.5in; text-indent: -0.25in;"><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><span style="">5.<span style="font-family: 'Times New Roman'; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7pt; line-height: normal; font-size-adjust: none; font-stretch: normal;"> </span></span></span><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">Then I runsp-lapw<o:p></o:p></span></div> <div style="margin-left: 0.5in;"><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><o:p> </o:p></span></div> <div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';">I got warning in case.scf file and of course QTL warning.<o:p></o:p></span></div> <div><span style="font-size: 10pt; font-family: 'Arial','sans-serif';"><o:p> </o:p></span></div>WARN : QTL-B value eq. 5.12 in Band of energy
0.30472 ATOM= 1 L= 2<br>:WARN : You should change the E-parameter in case.in1 or use -in1new switch<span style="font-family: 'Arial','sans-serif';"><o:p> <br></o:p></span><pre><span style="font-family: 'Arial','sans-serif';">Based on the mailing list (<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009855.html"><span style="color: windowtext; text-decoration: none;">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009855.html</span></a>),<o:p></o:p></span></pre><pre><span style="font-family: 'Arial','sans-serif';">I ignored the error.<span style=""> </span>But in the optimization of E vs. V, I got forrtll error.<o:p></o:p></span></pre><pre><span style="font-family: 'Arial','sans-serif';"><o:p> </o:p></span>forrtl: severe (39): error during read, unit 10, file /home/student/lapw/Fe-BCC/Fe1/./Fe1.vectordn<br>Image PC Routine Line Source
<br>lapw2 0000000000E83DAE Unknown Unknown Unknown<br>lapw2 0000000000E82FAA Unknown Unknown Unknown<br>lapw2 0000000000E3EDFA Unknown Unknown Unknown<br>lapw2 0000000000E0E132 Unknown Unknown Unknown<br>lapw2 0000000000E0D73E Unknown Unknown Unknown<br>lapw2 0000000000E22CB1 Unknown Unknown Unknown<br>lapw2 0000000000475396 Unknown Unknown Unknown<br>lapw2 0000000000454DFD Unknown Unknown Unknown<br>lapw2 00000000004650D2 Unknown Unknown Unknown<br>lapw2 0000000000411062 Unknown Unknown Unknown<br>libc.so.6 00002B5884B14AE4 Unknown Unknown Unknown<br>lapw2 0000000000410FA9 Unknown Unknown Unknown<br>ERROR status in Fe1_vol_-12.0</pre>
<div class="MsoNormal" style="margin: 0in 0in 10pt;"><span style="font-size: 10pt; line-height: 115%; font-family: 'Arial','sans-serif';">Thanks in advance for your help<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';">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';">Santhy Jaiker<o:p></o:p></span></div> <div> </div> <BR><BR><p>Regards,</p><p>Santhy Jaiker<br style="COLOR:rgb(191,95,0);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">A truly happy person is one</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">who can enjoy the scenery on a detour</span><br
style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br></p><p> 
<!--4--><hr size=1></hr> 5, 50, 500, 5000 - Store N number of mails in your inbox. <a href="http://in.rd.yahoo.com/tagline_mail_4/*http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/">Click here.</a>