[Wien] possible orb bug?
Florent Boucher
Florent.Boucher at cnrs-imn.fr
Tue Jul 15 15:40:56 CEST 2008
Dear Ricardo,
I found finally the same bug as your with the 8.2 version.
I use Intel Fortran 10.1.011 and I run WIEN2k on AMD
The problem appears in main.f after the call to init.
I have natorb that is equal to zero.
If I keep -O3 but remove -ip in the command line, it solves the problem.
> ifort -FR -mp1 -w -prec_div -pc80 -pad -O3 -xW -c main.f
This change is only needed for main.f
Regards
Florent
Ricardo Faccio a écrit :
> 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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--
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| Florent BOUCHER | |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr |
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