[Wien] severe bug in x_lapw

["Paweł Leśniak"]

> Dear Prof Blaha and Wien2k users
>
> I had used "find/replace" in "gedit" and could change \r\n to \n but when
> start initialization I got
>
> sh: line 20 in ~/WIE2K/x: access denied..
>
> How can I resolve this problem
>
> O A Yassin


I'd suggest adding permission to execute script:
chmod a+x ~/WIE2K/x
Of course this is true if given above is correct path to x script (or more precisely x is a symlink to x_lapw script).

To answer previous question, one way to remove \r from file is to use sed:
cat original_file | sed "s/\r//" > new_file

Pawel Lesniak

> ====
>
> 010/6/26 Osama Yassin <oyassin63 at gmail.com>
>
>> 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>>>>>>>>>>
>>> >>
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>>> >
>>> > --
>>> > -----------------------------------------
>>> > 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
>>> > -----------------------------------------
>>> > _______________________________________________
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>>> >
>>>
>>>
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>>
>>
>>
>>
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