[Wien] probleme mit log. ableitung

[Gavin Abo]

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
>

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