[Wien] severe bug in x_lapw

[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.

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 2010嚴06�22� 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
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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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