[Wien] possible orb bug?

[Peter Blaha]

I cannot reproduce this problem.

When you start in a fresh directory with reinitialization, in the first
scf-cycle there should NOT be any vorbup/dn produced (since there are no
dmatup/dn files yet).

Ricardo Faccio schrieb:
> Dear Wien users 
>     I am still performing LDA+U calculations in cuprates-cobaltites 
> systems with wien2k. In the past I didn't have problems with this, but 
> with the new version WIEN2k08.2 I found some problems, in particular  
> with the orb routine. In order to find the problem I took a simple 
> example as NiO (the input files have been attached to this email).  
>     When I started with the WIEN2k08.1 => NO PROBLEM  
>     When I started with the WIEN2k08.2 (all files 
> re-initialized) => PROBLEMS! 
> ########################################################## 
>  LAPW0 END 
>  ORB   END 
>  ORB   END 
> forrtl: severe (24): end-of-file during read, unit 7, file 
> /home/rfaccio/calculo/wien2k/nio/nio.vorbup 
> Image              PC        Routine            Line        Source 
> lapw1              080FAB17  Unknown               Unknown  Unknown 
> lapw1              080FA137  Unknown               Unknown  Unknown 
> lapw1              080BE446  Unknown               Unknown  Unknown 
> lapw1              08090D82  Unknown               Unknown  Unknown 
> lapw1              08090A1D  Unknown               Unknown  Unknown 
> lapw1              080A752B  Unknown               Unknown  Unknown 
> lapw1              0806DD02  inilpw_                   243  inilpw.f 
> lapw1              0807000E  MAIN__                     40  lapw1_tmp_.F 
> lapw1              0804AB81  Unknown               Unknown  Unknown 
> libc.so.6          408DDEA8  Unknown               Unknown  Unknown 
> lapw1              0804AAC1  Unknown               Unknown  Unknown 
> ########################################################     
> The content of the nio.vorbup is near empty, this is the only line: 
> ######################################################## 
>   1  1  1  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up 
> ~ 
> ########################################################     
>  
>     After this I performed one last test. I went to the folder with the 
> converged-charge-density (using the  WIEN2k08.1 version), and I run the 
> WIEN2k08.2 version of the code. After this I found NO PROBLEMS (??). 
> Therefore, the problem seems to be related to some file "well generated" 
> by the old version, that cannot be generated (in a first stage) by the 
> new code. 
>     In all the cases the case.struct, case.dmat(up/dn), case.inorb, 
> case.indm, case.vorb((up/dn), case.energy(up/dn), case.vsp(up/dn) are 
> present. 
>     Any hint? 
> Best regards 
> Ricardo
>  
> -------------------------------------------------------------------------
> -----   Dr. Ricardo Faccio
>  
>   Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
>   Facultad de Química, Universidad de la República
>        Av. Gral. Flores 2124, C.C. 1157
>        C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy <mailto:rfaccio at fq.edu.uy>
>   Phone: 598 2 9241860 Int. 109
>              598 2 9290705
>   Fax:    598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
> 
> 
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-- 

                                       P.Blaha
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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/
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