[Wien] possible orb bug?
Ricardo Faccio
rfaccio at fq.edu.uy
Mon May 26 18:30:55 CEST 2008
Fixed
I compiled the orb routine with a lower degree of optimization -O1 and
then it works!
The over-optimization was the problem.
Sorry for this annoying emails :-|
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
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: "Ricardo Faccio" <rfaccio at fq.edu.uy>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, May 26, 2008 12:47 PM
Subject: Re: [Wien] possible orb bug?
> 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
>>>
>>>
>>> ------------------------------------------------------------------------
>>>
>>> _______________________________________________
>>> 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/
>> --------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
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