<div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">Hi, everyone,<SPAN style="mso-spacerun: yes"> </SPAN>and specially to S.Cottenier: </FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">When </FONT></FONT></SPAN></I><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">I performed a spin polerezaed calculation of bcc-Fe with the wien07.3 (wien07.2) according to the note by S. Cottenier in page in page 27(structur, rmt=2.2, case.in1 and mixer=0.1 k= 500) i have a warning:<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office"
/><o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>QTL-B VALUE .EQ.<SPAN style="mso-spacerun: yes"> </SPAN>2.17380<SPAN style="mso-spacerun: yes"> </SPAN>in Band of energy<SPAN style="mso-spacerun: yes"> </SPAN>0.41798<SPAN style="mso-spacerun: yes"> </SPAN>ATOM=<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>L=<SPAN style="mso-spacerun: yes"> </SPAN>2<o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman"><SPAN
style="mso-spacerun: yes"> </SPAN>Most likely no ghostbands, but adjust Energy-parameters or use -in1new<o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">:WARN : QTL-B value eq.<SPAN style="mso-spacerun: yes"> </SPAN>2.17<SPAN style="mso-spacerun: yes"> </SPAN>in Band of energy<SPAN style="mso-spacerun: yes"> </SPAN>0.41798<SPAN style="mso-spacerun: yes"> </SPAN>ATOM=<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>L=<SPAN style="mso-spacerun: yes"> </SPAN>2<o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN
style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">:WARN : You should change the E-parameter in case.in1 or use -in1new switch.<o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">of corse a warning in total energy. using -in1new, i have the same problem. without spin polerised calculations it seems ok : no warning (like the note by s cottenier). in the mailinglist the probleme is detected with wien05 and it have corrected (i suppose). <o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">please is someone hwo have done a bcc fe calculation with wien07.3 or
wien07.2<o:p></o:p></FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">i have suse10.1 with mkl8.1 and intel /fc 9.1.041 and before (with wien03 and wien01 ) i hav'nt this problem</FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN lang=FR><FONT size=3><FONT face="Times New Roman">thank you very much </FONT></FONT></SPAN></I></div> <div class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=left><I style="mso-bidi-font-style: normal"><SPAN lang=FR><FONT size=3><FONT face="Times New Roman">sincerly</FONT></FONT></SPAN></I></div><p> 
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