Defined on line 413 of fermi.F: REAL*8 :: eb(nume,nkpt,2) ! nkpt
Line 505: IF(K.GT.2*NKPT) GOTO 900 ! 2*nkpt Used on line 518: Eb(num,K,ispin)=E1 Should a factor of "2" be removed (or added) in line 505 (or 413)? On 10/1/2012 11:54 AM, Peter Blaha wrote: > 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 >> >