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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt">Dear Prof. Blaha</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt"> Thank you for<SPAN style="mso-spacerun: yes"> </SPAN>reply.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt"> I have checked all mail in my mailbox. But I failed to find the mail as you said. Because of the full mailbox, I have not received mail in the last some days. I think I have missed some mail. Please attach the mail and programme for me.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt">yours</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt">cai </SPAN></P>
<BLOCKQUOTE dir=ltr style="MARGIN-RIGHT: 0px">
<DIV><BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote:</DIV></BLOCKQUOTE>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> I am meeting with a small question about the B1a1 space group. Beacuse the B1a1 space group is not included in the Wien2k_03. I can not generate the equivalent atomic positions based on the corresponding space group of B1a1. I have known the crystal constants (a, b, c, α β γ , and Z=4 ) and all 72 atomic positions of in a conventional cell, but not in the primitive cell. Please tell me how to construct the struct file step by step. If I can select the crystal type of P and input all all 72 atomic positions of in a conventional cell. Then I make init_lapw. I am looking for your letter very much!<BR><BR>WIEN2k supports all 230 spacegroups, but not in all settings. You must<BR>transform this B1a1 setting to another one. There was even arecent posting<BR>in this list about a program which can do that for you.<BR><BR>P.Blaha<BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 130%; TEXT-ALIGN: left; mso-pagination: widow-orphan; 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" align=left> </P></BLOCKQUOTE></DIV></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com