[Wien] severe bug in x_lapw

[Peter Blaha]

I cannot verify this this.

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 
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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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