[Wien] possible orb bug?

[Ricardo Faccio]

Dear Prof. Blaha
    I tried it again in 32-bit machine and it works. Maybe the problem is 
related with my 64-bit compilation of the code. I'll change my default 
options in order to find the problem.
    Thanks again
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
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, May 26, 2008 3:27 AM
Subject: Re: [Wien] possible orb bug?


>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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>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -- 
>
>                                       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/
> --------------------------------------------------------------------------
>
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