[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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