[Wien] Zn K-edge with QTL-B Error and Select error

[Peter Blaha]

I ran the core-hole with your 3x3x3 supercell.

You are right, the "default" input would fail. The reason is very 
simple: it cannot find the 3d-energy parameters anymore, since the 
E-top/E-bottom is searched starting with 0.3 Ry. However, due to the 
hole, the 3d states of this Zn atom go down to up to -2.5 Ry and then 
the search algorithm does not find it, because it hits first the upper 
search limit.

grep :E2_0001: *scf

:E2_0001: E( 2)=   -0.1249   E(BOTTOM)=   -0.273   E(TOP)=    0.023  0 
1   217
:E2_0001: E( 2)=   -0.2341   E(BOTTOM)=   -0.371   E(TOP)=   -0.097  0 
1   205
:E2_0001: E( 2)=   -0.5104   E(BOTTOM)=   -0.625   E(TOP)=   -0.396  0 
1   173
:E2_0001: E( 2)=   -2.6164   E(BOTTOM)=   -2.647   E(TOP)=   -2.586  0 
0   229
Here it would fail with the default input and find no E-top/bottom, sets 
E-3d at "EF" and gets ghostbands (after a couple of iterations),

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The fix is quite easy: After initialization edit case.in1 and change for 
the first atom the l=2 energy-line from 0.3 to:

2   -1.30      0.005 CONT 1

With this change it always finds the 3d-energy-parameters and converges 
smoothly.

PS: You always said: it stops with QTL-B error, but you NEVER showed the 
end of the case.output2up/dn files. There it should tell you that 
atom=1, l=2 is the problem.

You just showed some modified in1 file, which was finally completely wrong.

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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