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<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>That is quite strange because I use to follow the instructions
of the novel wien2k version for TiC example, just to see the difference with
other versions (and to check the new installed software). I never had this bug
in previous versions but I do not find any differences between the StructGen
soft in wien2k_10 with respect to older versions. However, lstart starts to
show me this error, as least respect to TiC example. I guess, it should be
something related with the way “StructGen” and w2web handle the initial
configuration files during initialization process. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Anyway thanks for your comments.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>César de la Fuente.<o:p></o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>De:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>En nombre de </b>Laurence
Marks<br>
<b>Enviado el:</b> viernes, 18 de febrero de 2011 13:19<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] A problem with icc and wien2k<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
<p>There is no connection between the compilation warning and your lstart
error. Almost certainly you have an error in your struct file although it could
be in the inst file.<o:p></o:p></p>
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<p class=MsoNormal>On Feb 18, 2011 5:30 AM, "César de la Fuente" <<a
href="mailto:cesar@unizar.es" target="_blank">cesar@unizar.es</a>> wrote:<br>
> To whom may concern,<br>
> <br>
> After a successful installation of wien2k v.10 by using ifort and icc
v.12.0<br>
> and mkl 10.3 time ago, I have had re-installing again wien2k soft and
intel<br>
> compilers. But now I cannot avoid the next problem never seen before in
the<br>
> SRC_vectpratt programs (please see the "
compile_SRC_vecpratt.txt"<br>
> attached). <br>
> <br>
> It only seems a warning not a real error!. However, when I execute the<br>
> TiC-example of the Wien2k-guide (just to calibrate the software<br>
> installation) I cannot pass-through the initialization process, as usually<br>
> done. <br>
> <br>
> As expected, it stops at x lstart program showing me up the next warning:<br>
> <br>
> --------------------------------------------------------------------------<br>
> Invalid null command.<br>
> SELECT XCPOT:<br>
> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br>
> 5: LSDA<br>
> 11: WC-GGA (Wu-Cohen 2006)<br>
> 19: PBEsol-GGA (Perdew etal. 2008)<br>
> <br>
> SELECT ENERGY to separate core and valence states:<br>
> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>
> ALTERNATIVELY: specify charge localization<br>
> (between 0.97 and 1.0) to select core state<br>
> <br>
> <br>
> WARNING: R0 for atom 1 Z= 22.00 too big<br>
> <br>
> forrtl: severe (71): integer divide by zero<br>
> Image PC Routine Line Source<br>
> <br>
> lstart 080C20C9 Unknown Unknown Unknown<br>
> <br>
> lstart 080561BC MAIN__ 136 lstart.f<br>
> lstart 08049FA4 Unknown Unknown Unknown<br>
> libc.so.6 4008BBD6 Unknown Unknown Unknown<br>
> lstart 08049EB1 Unknown Unknown Unknown<br>
> <br>
> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w<br>
> error: command /usr/local/wien2k/lstart lstart.def failed<br>
> --------------------------------------------------------------------------<br>
> <br>
> So, the previous compiling warning must be a real error and apparently it<br>
> affects to icc configuration and specifically to W2kutils.c program.<br>
> <br>
> Any idea about how fix the problem by using the icc compiler? <br>
> I ve sourced all variables compilers.<br>
> I do not know if it works with other c-compiler but first I would like to<br>
> use icc.<br>
> <br>
> Thanks for any comments.<br>
> Sincerely,<br>
> César de la Fuente. <br>
> <br>
> <o:p></o:p></p>
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