[Wien] A problem with icc and wien2k

César de la Fuente cesar at unizar.es
Fri Feb 18 12:08:19 CET 2011


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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