[Wien] error in run_lapw

[Peter Blaha]

Maybe a problem with the old compiler / mkl version ?

Am 23.10.2010 08:56, schrieb mohaddeseh abbasnejad:
> Dear Dr. Blaha,
>
> Thanks for your reply.
> I have tested it for some examples including TiC, Rutile TiO2.
> and in all cases, it has failed to run any more.
>
> Yours,
>
>
>
> On Fri, Oct 22, 2010 at 10:37 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     First of all, you should always upgrade to the latest WIEN2k version.
>
>     Second: You do not tell us any detail about the calculations. Is
>     this TiC ?
>             Could you run anything and only one particular case produces
>     an error ?
>
>     Nobody can help you without details.
>
>     Am 21.10.2010 19:56, schrieb mohaddeseh abbasnejad:
>
>
>         Dear users,
>
>         I have installed  wien version 9 successfully (without any
>         error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64
>         GNU/Linux), fortran compiler ifort 10, using these
>         commands:
>
>           O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad
>         -ip -DINTEL_VML -traceback
>           L   Linker Flags:            $(FOPT)
>         -L/opt/intel/mkl/9.0/lib/em64t -lpthread
>           P   Preprocessor flags '-DParallel'
>           R   R_LIB (LAPACK+BLAS):     -lmkl_lapack64 -lmkl_em64t
>         -lguide -lvml -pthread
>
>         However, as I try to run the program by run_lapw, I receive this
>         error and it stops.
>
>           LAPW0 END
>         forrtl: severe (71): integer divide by zero
>         Image              PC                Routine            Line
>             Source
>         lapw1              0000000000489A36  Unknown
>         Unknown  Unknown
>         lapw1              0000000000489C34  Unknown
>         Unknown  Unknown
>         lapw1              00000000004813E8  Unknown
>         Unknown  Unknown
>         lapw1              0000000000427454  hamilt_
>         375  hamilt_tmp_.F
>         lapw1              0000000000415210  calkpt_
>         156  calkpt_tmp_.F
>         lapw1              0000000000443D87  MAIN__
>         60  lapw1_tmp_.F
>         lapw1              000000000040C242  Unknown
>         Unknown  Unknown
>         libc.so.6          00000034FCA1D994  Unknown
>         Unknown  Unknown
>         lapw1              000000000040C169  Unknown
>         Unknown  Unknown
>
>                stop error
>
>
>         I was wondering if anyone could help me.
>         Thanks in advance.
>
>         Best regards,
>         ---------------------------------------------------------
>
>         Mohaddeseh Abbasnejad,
>         Room No. 323, Department of Physics,
>         University of Tehran, North Karegar Ave.,
>         Tehran, P.O. Box: 14395-547- IRAN
>         Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
>         Cellphone: +98 917 731 7514
>         E-Mail: m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
>         <mailto:m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>>
>
>         Website: http://physics.ut.ac.ir
>
>         ---------------------------------------------------------
>
>
>
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>
>     --
>
>                                           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
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>
>
>
> --
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
> Website: http://physics.ut.ac.ir
>
> ---------------------------------------------------------
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671