I think you should not ignore the problem in x dstart. My guess is that there might be a problem with the struct file, maybe with the RMT of one or more atom.
For anyone to help further, you would have to provide the struct file. On 2/18/2013 4:08 AM, koushik pal wrote: > Dear sir, > I intended to run some calculations of a system having hexagonal > crystal structure and 5 atoms in the unit cell. I have generated the > correct structure (visualized with Xcrysden) with the StructGen tool > of WIEN2K . But in the ***initialize calc.* step, after > doing *x dstart , *an error or warning (?) *: probleme mit log. > ableitung *is coming*. *I am not able to understand this sentence. If > I proceed with that, the calculations (scf or optimization) stop > giving the following errors, > > forrtl: severe (24): end-of-file during read, unit 8, file > /home/koushik/WIEN2k/Bi2Mg3/bimg-0/bimg-0.clmsum > Image PC Routine Line Source > lapw0 00000000005355BA Unknown Unknown Unknown > lapw0 0000000000534135 Unknown Unknown Unknown > lapw0 00000000004DB556 Unknown Unknown Unknown > lapw0 000000000049D436 Unknown Unknown Unknown > lapw0 000000000049CBA9 Unknown Unknown Unknown > lapw0 00000000004B9D86 Unknown Unknown Unknown > lapw0 00000000004B7C19 Unknown Unknown Unknown > lapw0 00000000004375CB MAIN__ 529 lapw0.F > lapw0 0000000000403D1C Unknown Unknown Unknown > libc.so.6 0000003249C1D994 Unknown Unknown Unknown > lapw0 0000000000403C29 Unknown Unknown Unknown > > > stop error > I am stuck . Please help. > > > Thanks & Regards. > > Koushik Pal > MS student > JNCASR, Bangalore > India > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/a2cd9cb7/attachment.htm>