I'd expect something else went wrong. The error in line 518 in fermi.F is atypical.
Are your input files ok ? Are your eigenvalues from lapw1 reasonable ? Am 01.10.2012 15:43, schrieb yedu kondalu: > Dear users and experts, > > So far, we are doing calculations using WIEN2k 11.1 version and we > updated to the latest version of WIEN2k 12.1. Using 12.1 version, the > calculations are not > terminated in the 1st iteration (we checked for few compounds) by giving the > following error. While the same case.struct file is used for the calculations > in WIEN2k 11.1 > and the scf calculation completed successfully. > As an example I attached one structure file, which is giving the following > error. > > hup: Command not found. > LAPW0 END > LAPW1 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > lapw2 00000000004383C8 fermi_tetra_ 518 > fermi_tmp_.F > lapw2 000000000043799C fermi_ 111 > fermi_tmp_.F > lapw2 0000000000467E7B MAIN__ 278 > lapw2_tmp_.F > lapw2 0000000000403CAC Unknown Unknown Unknown > libc.so.6 00002AFB29215D8E Unknown Unknown Unknown > lapw2 0000000000403BA9 Unknown Unknown Unknown > > > stop error > > Can you please help me to get out of this problem ? Thanks in advance. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------