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 PCRoutineLineSource
lapw0 005355BA Unknown Unknown Unknown
lapw0 00534135 Unknown Unknown Unknown
lapw0 004DB556 Unknown Unknown Unknown
lapw0 0049D436 Unknown Unknown Unknown
lapw0 0049CBA9 Unknown Unknown Unknown
lapw0 004B9D86 Unknown Unknown Unknown
lapw0 004B7C19 Unknown Unknown Unknown
lapw0 004375CB MAIN__529 lapw0.F
lapw0 00403D1C Unknown Unknown Unknown
libc.so.6 003249C1D994 Unknown Unknown Unknown
lapw0 00403C29 Unknown Unknown Unknown
stop error
I am stuck . Please help.
Thanks Regards.
Koushik Pal
MS student
JNCASR, Bangalore
India
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