[Wien] severe bug in x_lapw

[yhzhao]

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年06月22日 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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>