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<P>>Might be ghostbands or so. Check the help-file; does it >contain '****'<BR>>where there should be a floating point number?<BR><BR>Dear Kevin:</P>
<P>I checked the TiO2.help032 file and it did not contain ****. Moreover, it is good when I run the same system of TiO2 using wien2k_01 and wien2k_02 version with the same TiO2.struct file. The error information is : </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 14pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体">LAPW0 END<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 14pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体"><SPAN style="mso-spacerun: yes"> </SPAN>LAPW1 END<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 14pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体">PGFIO-F-231/formatted read/unit=1002/error on data conversion.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 14pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体"><SPAN style="mso-spacerun: yes"> </SPAN>File name = ./TiO2.help032<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>formatted, sequential access<SPAN style="mso-spacerun: yes"> </SPAN>record = 1565<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 14pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体"><SPAN style="mso-spacerun: yes"> </SPAN>In source file outp.f, at line number 181<o:p></o:p></SPAN></P>
<P>Whether or not there are something wrong with the original code of wien2k_03 version in itself. How can we overcome it?</P>
<P>Thank you in advance!</P>
<P> </P>
<P>Cai MQ</P>
<P>E-mail :caimengqiu@yahoo.com.cn <BR><BR>----- Original Message -----<BR>From: "mengqiu cai" <CAIMENGQIU@YAHOO.COM.CN><BR>To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Sent: Thursday, June 19, 2003 9:50 AM<BR>Subject: [Wien] [SPAM?] lapw2-error with wien2k_03<BR><BR><BR>><BR>> Dear wien user and author:<BR>><BR>> I am a wien user with Wien2k_03 version. The system is Redhet 8.0<BR>with PGI complier. I encounter a error n lapw2 when I run the code with<BR>TiO2 example.<BR>><BR>> LAPW0 END<BR>><BR>> LAPW1 END<BR>><BR>> PGFIO-F-231/formatted read/unit=1002/error on data conversion.<BR>><BR>> File name = ./TiO2.help032 formatted, sequential access record =<BR>1565<BR>><BR>> In source file outp.f, at line number 181<BR>><BR>> Who have the same problem?<BR>><BR>> Thank you in advance!<BR>><BR>> your<BR>sincerely<BR>><BR>> The TiO2.struct file is generated by w2web as followed:<BR>><BR>><BR>><BR>> TiO2<!
BR>> P
LATTICE,NONEQUIV.ATOMS: 2136_P42/mnm<BR>> MODE OF CALC=RELA unit=bohr<BR>> 8.682000 8.682000 8.682000 90.000000 90.000000 90.000000<BR>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<BR>> MULT= 2 ISPLIT= 8<BR>> -1: X=0.50000000 Y=0.50000000 Z=0.50000000<BR>> Ti NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 22.0<BR>> LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<BR>> -0.7071068 0.7071068 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM -2: X=0.30000000 Y=0.30000000 Z=0.00000000<BR>> MULT= 4 ISPLIT= 8<BR>> -2: X=0.70000000 Y=0.70000000 Z=0.00000000<BR>> -2: X=0.20000000 Y=0.80000000 Z=0.50000000<BR>> -2: X=0.80000000 Y=0.20000000 Z=0.50000000<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0<BR>> LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068<BR>> 0.0000000 0.7071068 0.7071068<BR>> -1.0000000 0.0000000 0.0000000<BR>> 16 NUMBER OF SYMMETRY OPERATIONS<BR>> -1 0 0 0.0000000<BR>> 0-1 0 0.0000000<BR>> 0 0-1
0.0000000<BR>> 1<BR>> -1 0 0 0.0000000<BR>> 0-1 0 0.0000000<BR>> 0 0 1 0.0000000<BR>> 2<BR>> 0-1 0 0.0000000<BR>> -1 0 0 0.0000000<BR>> 0 0-1 0.0000000<BR>> 3<BR>> 0-1 0 0.0000000<BR>> -1 0 0 0.0000000<BR>> 0 0 1 0.0000000<BR>> 4<BR>> 0 1 0 0.0000000<BR>> 1 0 0 0.0000000<BR>> 0 0-1 0.0000000<BR>> 5<BR>> 0 1 0 0.0000000<BR>> 1 0 0 0.0000000<BR>> 0 0 1 0.0000000<BR>> 6<BR>> 1 0 0 0.0000000<BR>> 0 1 0 0.0000000<BR>> 0 0-1 0.0000000<BR>> 7<BR>> 1 0 0 0.0000000<BR>> 0 1 0 0.0000000<BR>> 0 0 1 0.0000000<BR>> 8<BR>> 0 1 0 0.5000000<BR>> -1 0 0 0.5000000<BR>> 0 0 1 0.5000000<BR>> 9<BR>> 0-1 0 0.5000000<BR>> 1 0 0 0.5000000<BR>> 0 0-1 0.5000000<BR>> 10<BR>> 0-1 0 0.5000000<BR>> 1 0 0 0.5000000<BR>> 0 0 1 0.5000000<BR>> 11<BR>> -1 0 0 0.5000000<BR>> 0 1 0 0.5000000<BR>> 0 0-1 0.5000000<BR>> 12<BR>> -1 0 0 0.5000000<BR>> 0 1 0 0.5000000<BR>> 0!
0 1
0.5000000<BR>> 13<BR>> 1 0 0 0.5000000<BR>> 0-1 0 0.5000000<BR>> 0 0-1 0.5000000<BR>> 14<BR>> 1 0 0 0.5000000<BR>> 0-1 0 0.5000000<BR>> 0 0 1 0.5000000<BR>> 15<BR>> 0 1 0 0.5000000<BR>> -1 0 0 0.5000000<BR>> 0 0-1 0.5000000<BR>> 16<BR>><BR>><BR>><BR>><BR>><BR>><BR>><BR>><BR>><BR>> ---------------------------------<BR>> Do You Yahoo!?<BR>> 网恋的诠释：真情还是放纵？<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</P></BLOCKQUOTE></DIV></DIV><p><br><hr size=1><b>Do You Yahoo!?</b><br>
<a href="http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.surveys.yahoo.com/netlove">网恋的诠释：真情还是放纵？</a>