[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files

[Peter Blaha]

Most likely it is the RLO.

Try a calculation without RLOs.

Am 09.06.2011 18:53, schrieb Jihoon Park:
> Dear users,
> As I was calculating LSDA+SO, I got the following message.
> -----------------------------------------------------------------------------------------------------------------------
> '12main' - QTL-B.GT.15., Ghostbands, check scf files
> -----------------------------------------------------------------------------------------------------------------------
> The case.inso file is
> -----------------------------------------------------------------------------------------------------------------------
> WFFIL
> 4 1 0
> -10.0000    1.50000
> 0. 0. 1.
> 1                                    number of atoms for which RLO is added
> 2   -.497   0.005               atom number, e-lo,de (case.in1), repeat NX times
> 0 0 0 0 0
> -----------------------------------------------------------------------------------------------------------------------
> I have been looking for this, and found that somebody said that this is a computer problem, not program problem.
> But I am not sure what really caused this problem, and how to solve this problem.
> Is it possible that kmesh causes this problem? I used tetrahedron integration rather than summation.
> And another possibility that I am thinking is RMT...
> Please give me some advice how to solve this problem.
> Thank you in advance.
> All my best,
> Jihoon Park
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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