[Wien] Wien Digest, Vol 55, Issue 6

[Osama Yassin]

Dear Alaa,,

I guess your session in not well defined. I see you use SrTiO3-LDA

2010/6/21 علاء عبد الحميد <aladin331 at gmail.com>

> Dear users
> I'm studying the defects in PbTe and I tried to use the supercell of
> 2x2x2. The supercell structure was formed but the SCF was stopped
> after LAPW1 and give me error and referred to lapw1.def.
> the following is the LAPW1.def file
>
>  4,'SrTiO3-LDA.klist_band',          'unknown','formatted',0
>  5,'SrTiO3-LDA.in1',   'old',    'formatted',0
>  6,'SrTiO3-LDA.output1','unknown','formatted',0
> 10,'./SrTiO3-LDA.vector', 'unknown','unformatted',9000
> 11,'SrTiO3-LDA.energy', 'unknown','formatted',0
> 18,'SrTiO3-LDA.vsp',       'old',    'formatted',0
> 19,'SrTiO3-LDA.vns',       'unknown','formatted',0
> 20,'SrTiO3-LDA.struct',         'old',    'formatted',0
> 21,'SrTiO3-LDA.scf1',   'unknown','formatted',0
> 55,'SrTiO3-LDA.vec',            'unknown','formatted',0
> 71,'SrTiO3-LDA.nsh',    'unknown','formatted',0
>  7,'SrTiO3-LDA.vorb'     ,'unknown','formatted',0
> 200,'./SrTiO3-LDA.storeHinv', 'replace','unformatted',9000
>
> I also tried to use the supercell structure of very simple structure
> Gd and the same problem occur.
> please let me now if I have forgotten to do something
>
> - my system is Dell optiplex GX 520
> - I use the redhat enterprise 5.4
> - I copied and pasted the executable files of WIEN2k09 because I
> couldn’t get a good
> compilation with ifort11.1.
> - the memory of the system is 3GB
>
> Sincerely
> Alaa S Hamid
> Qassim university
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>



-- 
Prof Dr Osama Ali Yassin
Professor of Solid State Physics and ICTP regular associate
Department of Physics, Faculty of Science
Taibah University
Almadeenah Almonawarh
K. of Saudi Arabia
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