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, C?sar de la Fuente. -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: compile_SRC_vecpratt.txt URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110218/29823c3a/attachment.txt>