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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Sorry I did not put the OPTIONS file for the new installation of WIEN2k
(April 2011 version) where I get the problem during x lstart <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:$(FOPT) -L$(MKLROOT)/lib/intel64 -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: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_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64
-lmkl_int<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>el_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp -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:RP_LIBS:-L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64
-Wl,--e<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>nd-group -openmp -lpthread -L/opt/englibs/fftw-2.1.5/lib -lfftw_mpi -lfftw
$(R_L<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>IBS)<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>
<div>
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face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabindex=-1>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st1:PersonName w:st="on"><st2:GivenName w:st="on">Ghosh</st2:GivenName>
<st2:Sn w:st="on">SUDDHASATTWA</st2:Sn></st1:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Saturday, July 23, 2011
11:14 AM<br>
<b><span style='font-weight:bold'>To:</span></b> 'A Mailing list for WIEN2k
users'<br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st2:Sn w:st="on">Wien</st2:Sn>]
R0 for atom 1 Z=92.00 too big ....(New Version of Wien2k)Old Version works</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <st2:title w:st="on">Prof.</st2:title> <st2:Sn
w:st="on">Marks</st2:Sn>, <st2:title w:st="on">Prof</st2:title> <st2:Sn w:st="on">Blaha</st2:Sn>
and <st1:PersonName w:st="on"><st2:title w:st="on">Prof.</st2:title> <st2:Sn
w:st="on">Gerhard</st2:Sn></st1: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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