[Wien] Strange lapw1 problem

[Björn Hülsen]

Hello,

with the data from the successful calculations for the 7 and 8 layers 
slabs I have modified the case.in1 file for my 12 layers slab. But the 
calculations crashed with the same error message again.
I have seen that there are some large differences between the 
case.in1new and the default case.in1 files so maybe I have to do the 
other calculations again. But I still do not understand why all other 
layers (3,6,7,8,9,15) work with the default case.in1 and only the 12 
layers slab crashes again and again with the same error. Why can't 
Wien2k find the eigenvalues in that case?

Best regards,
Bjoern




 

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Björn Hülsen              Phone:  (+49 30) 8413-4863
Fritz-Haber-Institut      
Faradayweg 4-6            WWW:    www.fhi-berlin.mpg.de
D-14195 Berlin (Germany)  E-Mail: huelsen at fhi-berlin.mpg.de
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