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

Jihoon Park jpark61 at crimson.ua.edu
Thu Jun 9 18:53:45 CEST 2011


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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