[Wien] severe bug in x_lapw

[Osama Yassin]

Dear Pawel Lesniak,,

I got the same \n error but when looking into x_lapw file I could not see
\r\n. Can you tell us how to do this correction.

Yassin

2010/6/22 <lesniak at ifmpan.poznan.pl>

>
>
> > I cannot verify this this.
>
>
> It's possible. Described problem is caused by file attached in previous
> mail - it has \r\n at the end of lines instead
> of just \n (maybe that's just thunderbird under linux adds \r\n ?).
> If one corrects this - everything is fine.
> ntout
> Regards,
> Pawel Lesniak
>
> > yhzhao schrieb:
> >> Dear Prof. Blaha,
> >> I don't know if there is still some errors in the updated x_lapw.
> >> It echo an error message " 'nknown option: `-", when I type x in the
> >> command line, which should give the help message of x in the past
> >> version x_lapw.
> >> Is there anything wrong with it?
> >> Regards,
> >> yonghong
> >> On 2010ĺš´06ć&#65533;&#65533;22ć&#65533;Ľ 04:19, Peter Blaha wrote:>
> Yes, the tarball of
> >> WIEN2k_10.1 has been updated.>> Roberto Iglesias schrieb:>> Dear
> >> Peter>>>> Has this bug been corrected in the WIEN2k_10.1 tarball that
> >> can be >> found in the WIEN2k web? I haven't yet installed this new
> >> version and >> I would like to know if we need to substitute the x_lapw
> >> script by >> the one you submitted prior to installation.>>>> Thanks a
> >> lot!>>>> Roberto>>>> Roberto Iglesias Pastrana>> Departament of
> >> Physics>> Universidad de Oviedo>> C/ Calvo Sotelo, s/n 33007 Oviedo>>
> >> SPAIN>> Tel.: +34 985102898>> +34 985458136>> Fax: +34 985103324>>
> >> e-mail: roberto at uniovi.es>>>> At 22:03 21/06/2010, Peter Blaha
> wrote:>>>
> >> Unfortunately there is a fairly severe problem in x_lapw>>> In
> >> WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into>>>
> >> case.in1. This is done for x lapw2; but not for x lapw2 -c nor>>> for
> >> the parallel calculations (x lapw2 -p)>>>>>> In essence, it would lead
> >> to slightly different energy parameters >>> and thus>>> total energies
> >> if one does the calculation seriell or parallel.>>>>>> The corrected
> >> x_lapw script is included.>>>>>>>>> P.Blaha>>>
> >>
> --------------------------------------------------------------------------
> >>  >>>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> >> Vienna>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698>>> Email:
> >> blaha at theochem.tuwien.ac.at WWW: >>>
> >> http://info.tuwien.ac.at/theochem/>>>
> >>
> --------------------------------------------------------------------------
> >>  >>>>>>>>>>>> _______________________________________________>>> Wien
> >> mailing list>>> Wien at zeus.theochem.tuwien.ac.at>>>
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>>>>>>>>>
> >>
> ------------------------------------------------------------------------>>>>
> >> _______________________________________________>> Wien mailing list>>
> >> Wien at zeus.theochem.tuwien.ac.at>>
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> >> _______________________________________________Wien mailing
> >> listWien at zeus.theochem.tuwien.ac.athttp://
> zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> > --
> > -----------------------------------------
> > Peter Blaha
> > Inst. Materials Chemistry, TU Vienna
> > Getreidemarkt 9, A-1060 Vienna, Austria
> > Tel: +43-1-5880115671
> > Fax: +43-1-5880115698
> > email: pblaha at theochem.tuwien.ac.at
> > -----------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/32b81322/attachment.htm>