[Wien] L2main -QTLB Error in cycle 3

[Donghui Guo]

Dear everyone,

I calcluted a 7 layers slab and it worked well. Then I added hydrongen on the top site of each atom in both side of slab, so I got 9 layers slab. It took about 2 days to run one SCF cycle and SCF program met problem after 2 cycles. I would be very glad to welcome all possible suggestions.

LAPW0 END 
LAPW1 END
LAPW2 END
CORE  END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 2    ETEST:0    CTEST:0
LAPW0 END 
LAPW1 END
LAPW2 END
CORE  END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 2    ETEST:0    CTEST:0
LAPW0 END 
LAPW1 END   
L2main - QTL-B Error
 
> stop error


Best regards, 
Yours, 
Donghui Guo
2008-11-04


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Donghui Guo 
Catalysis Research Center (CRC)
Hokkaido University
21-10 Kita, Sapporo 001-0021
Japan
dhguo at cat.hokudai.ac.jp
TEL: +81-11-706 9114 (office)
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