[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

[Hamid Abbaszadeh]

Hi,

I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 without
any error or warring.

But in TiC case, lstart return this

Commandline: *x lstart -up *
Program input is: *"13 -6.0 "*

  SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
forrtl: severe (71): integer divide by zero
Image              PC                Routine            Line
Source
lstart             00000000004A9608  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
0.000u 0.002s 0:00.00 0.0%	0+0k 0+72io 0pf+0w
error: command   /opt/WIEN2k/lstart uplstart.def   failed

What is wrong?



On Fri, Nov 19, 2010 at 5:24 PM, César de la Fuente <cesar at unizar.es> wrote:

> It works. Thanks you.!
>
> -----Mensaje original-----
> De: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
> Enviado el: viernes, 19 de noviembre de 2010 14:46
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
>
> > But, how you could fix the compilation error #5012 Cannot open include
> file
> > 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?
>
> You have to setup your environment properly by sourcing two setup files for
> compiler
> and mkl.
> I guess, siteconfig even recommends this to you, otherwise search the old
> mailinglist.
>
>
> > I've also found an additional compilation error probably because some
> kind
> > of incompatibility between wien2k-10.1 and the new intel software:
> >
> > /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c
> > W2kutils.c(131): warning #167: argument of type "void (*)()" is
> incompatible
> > with parameter of type "__sighandler_t"
> >             signal ( SIGINT, w2ksignal_int );  /* Interrupt */
>
> Also this was discussed in the mailing list before, but probably is only a
> warning.
>
>
> --
>
>                                       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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-- 
*Hamid Abbaszadeh*
website: www.respinar.com
email: info at respinar.com
 <http://www.respinar.com>mobile: *+98(914)4132419*
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