[Wien] A problem with icc and wien2k

[Laurence Marks]

There is no connection between the compilation warning and your lstart
error. Almost certainly you have an error in your struct file although it
could be in the inst file.
On Feb 18, 2011 5:30 AM, "César de la Fuente" <cesar at unizar.es> wrote:
> To whom may concern,
>
> After a successful installation of wien2k v.10 by using ifort and icc
v.12.0
> and mkl 10.3 time ago, I have had re-installing again wien2k soft and
intel
> compilers. But now I cannot avoid the next problem never seen before in
the
> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt"
> attached).
>
> It only seems a warning not a real error!. However, when I execute the
> TiC-example of the Wien2k-guide (just to calibrate the software
> installation) I cannot pass-through the initialization process, as usually
> done.
>
> As expected, it stops at x lstart program showing me up the next warning:
>
> --------------------------------------------------------------------------
> Invalid null command.
> 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
>
>
> WARNING: R0 for atom 1 Z= 22.00 too big
>
> forrtl: severe (71): integer divide by zero
> Image PC Routine Line Source
>
> lstart 080C20C9 Unknown Unknown Unknown
>
> lstart 080561BC MAIN__ 136 lstart.f
> lstart 08049FA4 Unknown Unknown Unknown
> libc.so.6 4008BBD6 Unknown Unknown Unknown
> lstart 08049EB1 Unknown Unknown Unknown
>
> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w
> error: command /usr/local/wien2k/lstart lstart.def failed
> --------------------------------------------------------------------------
>
> So, the previous compiling warning must be a real error and apparently it
> affects to icc configuration and specifically to W2kutils.c program.
>
> Any idea about how fix the problem by using the icc compiler?
> I ve sourced all variables compilers.
> I do not know if it works with other c-compiler but first I would like to
> use icc.
>
> Thanks for any comments.
> Sincerely,
> César de la Fuente.
>
>
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