Send us the file xcpot1.f. On Thu, 11 Jul 2013, Chang-Jong Kang wrote:
> Dear Prof. Blaha and Tran, > > Thank you for replying. > > During initialization, I selected LSDA functional, and then I changed from > 5 to 99 in case.in0 file. > When I started scf loop, the following error message appeared; > > ============================================================= > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > > lapw0 0000000000492537 xcpot1_ 463 xcpot1.f > lapw0 000000000044AE66 MAIN__ 1865 lapw0.F > lapw0 0000000000403B6C Unknown Unknown Unknown > libc.so.6 00000036B581ECDD Unknown Unknown Unknown > lapw0 0000000000403A69 Unknown Unknown Unknown > 13.408u 8.895s 0:22.53 98.9% 0+0k 184+128io 2pf+0w > error: command /WIEN2k_12/lapw0para lapw0.def failed > ============================================================= > > As you mentioned, it ran without any error, but in my case, the above lapw0 > error always happened. > > How could I settle it? > > Many thanks, > Chang-Jong Kang > > > On Thu, Jul 11, 2013 at 5:59 PM, <t...@theochem.tuwien.ac.at> wrote: > > > Hi, > > > > during initialization (init_lapw), these are the functionals listed in > > vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used. > > But, after the initialization is finished you can select any functional > > you want in case.in0 (e.g., 99) before starting scf. > > > > F. Tran > > > > On Thu, 11 Jul 2013, Chang-Jong Kang wrote: > > > > > Dear Prof. Blaha and Wien2k users, > > > > > > I found that some exchange-correlation functionals are available but > > > init_lapw dose not show them. > > > > > > The list of them is in the "vxclm2.f" source file in SRC_lapw0. > > > > > > Among them, IGRAD = 99 is Exc and Vxc = 0. > > > > > > I tried the # 99, x lstart error happened. > > > > > > When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT > > to > > > 99, > > > x lapw0 error happened. > > > > > > My question is, how to use XCPOT # 99 (Exc and Vxc = 0). > > > > > > Is there any trick to use it? > > > > > > > > > Regards, > > > Chang-Jong Kang > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
