<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"><?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>Error on calculation of V. optimization</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I changed the switch –xB to –xP on O option but still the error as before. Moreover, the processor is em64t. I tried to compile with 64bit but it gives me the following error:</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"><FONT face="Times New Roman" size=3>/opt/intel/mkl/8.0.1/lib/em64t/libmkl_lapack64.s!
o file
not recognized: file format not recognized.</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"><FONT size=3><FONT face="Times New Roman">However, any comments are welcome both for 32 bit and 64bit<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"><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>I have a system Pentium 4, CPU 2.80GHz, 1.00GB of RAM</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I have installed the wien2k_06 with Fedora core 3 without any errors.</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0!
pt"><FONT
face="Times New Roman" size=3>The compiler options are:</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 –xB</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>L: -L/opt/intel/fc/9.0/lib –i-static –lguide_stats –lsvml –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/32 –lmkl_lapack –lmkl_ia32 –lguide –lpthread</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"><FONT face="Times New Roman" size=3>For test I did run TiC without any errors. The whole tasks are running well, but<SPAN style="mso-spacerun: yes"> </SPAN>when I run the optimize volume it gives the following errors:</FONT></div> <div class=MsoNorm!
al
style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></div><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 ENT!
ER
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>Routine<SPAN style="mso-spacerun: yes"> </SPAN>Line<SPAN style="mso-spacerun: yes"> </SPAN>Source<SPAN style="mso-spacerun: yes"> </SPAN></PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>080997FA<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun:
yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>08097ECD<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0806FB4D<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> &nbs!
p;
</SPAN>0804CFCE<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0804CCFE<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0805BBB3<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes">
</SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0805B376<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0804A801<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>optimize<SPAN style="mso-spacerun: yes"> </SPAN>0804A56D<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun:
yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> </SPAN>08049BC5<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>libc.so.6<SPAN style="mso-spacerun: yes"> </SPAN>009DBE33<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>optimize<SPAN style="mso-spacerun: yes"> &nb!
sp;
</SPAN>08049B01<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown<SPAN style="mso-spacerun: yes"> </SPAN>Unknown</PRE><PRE>0.002u 0.003s 0:00.04 0.0%<SPAN style="mso-tab-count: 1"> </SPAN>0+0k 0+0io 4pf+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 wonder, may I ask, could you please any one help me and let me know what the problems is? Or any comments?</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"><FONT face="Times New Roman" size=3>Than!
ks in
advance and best wishes</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>B. Ahmadi</FONT></div><p>
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