<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Dear wien2k users,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">Thank you very much for your attentions. When I compute the In2O3 (001) surface with 160 atoms(2 slabs), I met following error in scf calculations for lapw2:<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN dir=rtl></SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - EFERMI OUT OF ENERGY
RANGE<SPAN lang=FA dir=rtl><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - STOP IN EFI<SPAN lang=FA dir=rtl><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - ENERGY OF LOWER BOUND<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>-1.55146<SPAN dir=rtl></SPAN><SPAN lang=FA
dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - NUMBER OF STATES AT THE LOWER BOUND<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align:
none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - ENERGY OF UPPER BOUND<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>-0.31414<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' -
NUMBER OF STATES AT THE UPPER BOUND<SPAN style="mso-spacerun: yes"> </SPAN>: 500.00000<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - ADD<SPAN style="mso-spacerun: yes"> </SPAN>500.00000<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun:
yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - SOS 0.0000.0000.0000.0000.0601.6000.0000.0000.7700.080<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt;
mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><SPAN style="mso-spacerun: yes"> </SPAN>'</SPAN><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">FERMI' - NOS<SPAN dir=rtl></SPAN><SPAN lang=FA dir=rtl><SPAN dir=rtl></SPAN> **************************************************<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">**<SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA">test error: Error in Parallel LAPW2<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN lang=FA dir=rtl style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; mso-bidi-language: FA"><o:p> </o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="FONT-SIZE: 14pt; mso-bidi-language: FA">Please let me know,</SPAN><SPAN style="FONT-SIZE: 14pt"> how could I solve it ?<o:p></o:p></SPAN></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">With best wishes,<o:p></o:p></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 14pt"><FONT face="Times New Roman">H.A.Rahnama<o:p></o:p></FONT></SPAN></div><p> 
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