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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <st1:title w:st="on">Prof.</st1:title> <st1:Sn
w:st="on">Marks</st1:Sn>, <st1:title w:st="on">Prof</st1:title> <st1:Sn w:st="on">Blaha</st1:Sn>
and <st2:PersonName w:st="on"><st1:title w:st="on">Prof.</st1:title> <st1:Sn
w:st="on">Gerhard</st1:Sn></st2:PersonName> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I recently installed the new version of Wien2k (April 2011) in our
cluster and the following error came during lstart from w2web (though it has
been discussed before, I could not trace out the solution in the mailing list….Sorry
!!!) <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Warning R0 for atom 1 Z=92.00 too big <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Warning R0 for atom -2 Z=50.00 too big <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>However, the version (October 2010) which I separately installed before
does not give the problem. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>May I kindly ask for suggestions to solve the problem. The OPTIONS file
for the old version (which did not give the problem) is as given <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.0.3.020/lib/em64t -lpthread<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:DPARALLEL:'-DParallel'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:R_LIBS:-lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:RP_LIBS:-lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_em64t
-lgui<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>de -lvml -lmkl_scalapack -lmkl_blacs_intelmpi_lp64 -lmkl_lapack64 -lpblas
-lredi<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>st -ltools -lfblacs -lblacs -lmpi -L /opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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