<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Dear Wien2k users,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>I am trying to find the energy and magnetic moment of Fe-BCC.<SPAN style="mso-spacerun: yes"> </SPAN>I used RMT=2.3, RKMAX=8, GMAX=12 and k-point=1000.<SPAN style="mso-spacerun: yes"> </SPAN>To find the optimized structure,</FONT></FONT><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"> I used the option "vary volume with constant a:b:c ratio" and </SPAN><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>volume changes with -1,0,1%.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT><SPAN style="FONT-SIZE: 10pt;
FONT-FAMILY: 'Courier New'">But I get error in lapw1. <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">'INILPW' - can't open unit: 18<SPAN style="mso-spacerun:
yes"> </SPAN><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>'INILPW' -<SPAN style="mso-spacerun: yes"> </SPAN>filename: Fe-BCC.vsp<SPAN style="mso-spacerun:
yes"> </SPAN><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>'INILPW' -<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>status: old<SPAN style="mso-spacerun: yes"> </SPAN>form: formatted<SPAN style="mso-spacerun:
yes"> </SPAN><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>'LAPW1' - INILPW aborted unsuccessfully.<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt
732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">When I had gone through the site <A href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006903.html"><FONT color=#800080>http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006903.html</FONT></A><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Mr. Stefaan answered in that try to run it as non-spin polarized.<SPAN style="mso-spacerun: yes"> </SPAN>But my system is magnetic in nature. <o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier
New'"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Could some one able to help me?<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Thanks in advance<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt
183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">With regards,<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Santhy Jaiker<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><o:p> </o:p></SPAN></div> <div> </div><p> 
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