<div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Dear Prof. Blaha and wien2k user</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Hello</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I have a system Pentium 4 dual channel em64t with 1GB Ram and CPU 2800.</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I did compile wien2k_06 with Intel ifort 9.0(fce)+mkl 8.0.1 with the following option without errors. </FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>O: -FR –mpl –w –prec_div –pc80 –pad –ip –DINTEL_VML –xW</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>L: -L/opt/intel/mkl/8.0.1/lib/em64t –i-dynamic –lguide –lpthread</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT
face="Times New Roman" size=3>R: -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack64 –lmkl_em64t -lguide </FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Note to all wien2k user. I would like to mention that the –i-static switch is no longer works with ifort (fce)9.0+mkl 8.0.1</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>However, I did run several tests including TiC. The whole tasks are running well except Volume optimization. The error is as follows:</FONT></div><PRE>********************************************</PRE><PRE><SPAN style="mso-spacerun: yes"> </SPAN>GENERATES STRUCT-FILES AND optimize.job</PRE><PRE> PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:</PRE><PRE>
</PRE><PRE><SPAN style="mso-spacerun: yes"> </SPAN>[1]<SPAN style="mso-spacerun: yes"> </SPAN>VARY VOLUME with CONSTANT RATIO A:B:C</PRE><PRE> [2]<SPAN style="mso-spacerun: yes"> </SPAN>VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)</PRE><PRE> [3]<SPAN style="mso-spacerun: yes"> </SPAN>VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)</PRE><PRE> [4]<SPAN style="mso-spacerun: yes"> </SPAN>VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)</PRE><PRE> </PRE><PRE><SPAN style="mso-spacerun: yes"> </SPAN>********************************************</PRE><PRE> </PRE><PRE><SPAN style="mso-spacerun: yes"> </SPAN>NUMBER OF STRUCTURE CHANGES ?</PRE><PRE> PLEASE ENTER VALUE<SPAN style="mso-spacerun: yes"> </SPAN>1 (IN %)<SPAN style="mso-spacerun: yes"> </SPAN></PRE><PRE>forrtl: severe (59): list-directed I/O syntax error, unit -4, file
stdin</PRE><PRE>Image<SPAN style="mso-spacerun: yes"> </SPAN>PC<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Routine<SPAN style="mso-spacerun: yes"> </SPAN>Line<SPAN style="mso-spacerun: yes"> </SPAN>Source<SPAN style="mso-spacerun: yes"> </SPAN></PRE><PRE>libirc.so<SPAN style="mso-spacerun: yes"> </SPAN>00002AAAAB69C1A3<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes">
</SPAN>Unknown</PRE><PRE>libirc.so<SPAN style="mso-spacerun: yes"> </SPAN>00002AAAAB696956<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>libifcore.so.5<SPAN style="mso-spacerun: yes"> </SPAN>00002AAAAB16F736<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>0.004u 0.000s 0:00.01 0.0%<SPAN style="mso-tab-count: 1"> </SPAN>0+0k 0+0io 0pf+0w</PRE><PRE>error: command<SPAN style="mso-spacerun: yes"> </SPAN>/root/wien2k/optimize
optimize.def<SPAN style="mso-spacerun: yes"> </SPAN>failed</PRE><PRE><o:p> </o:p></PRE> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I did ldd/…./wien2k/optimize (lapw1) the all above libs are also in PATH (/opt/intel/fce/9.0.1/lib/libirc.so and /opt/intel/fce/9.0.1/libifcore.so.5).</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT face="Times New Roman">I wonder, may I ask, could any body that have more experience help me?<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Best wishes</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>B. Ahmadi</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></div> <div> </div><p> Send instant messages to your online friends http://uk.messenger.yahoo.com