[Wien] Al2O3: error in LAPW1

[Peter Blaha]

Eventually you do not have enough memory, or you did not set all limits 
to infinity

(limit stacksize unlimited ....)


Mario Rentería schrieb:
> Dear Wien users:
> 
> we are trying to calculate EFGs in pure Al2O3 (hexagonal structure) and 
> we obtained
> an error in LAPW1:
> "segmentation fault (core dumped)"
> We obtain this error when we use a cell with the  30 inequivalent atoms  
> (atached below as "al2o330P" and "al2o330H").
> We do not obtain the error when we use an struct of 10 atoms with 2 
> inequivalent atoms("al2o310"), generated also from the previous
> cells al2o330P or al2o330H. This 10 atoms cell is the same as that given 
> as an example in the Wien2K structs.
> 
> al2o330P: obtained using "P" (primitive cell)
> al2o330H: obtained using "H" (hexagonal cell).
> al2o310 : generated  from the previous al2o330P or al2o330H
> 
> 
> Thanks
> 
> 
> 
> ***************************************************
> Dr. Mario Rentería
> Departamento de Física  e IFLP (CONICET)
> Facultad de Ciencias Exactas
> Universidad Nacional de La Plata
> WEB: www.fisica.unlp.edu.ar
> ***************************************************
> 
> 
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> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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