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

[Hajar Nejati]

Dear Dr. Blaha
You are right. I had loss the 'main problem'. Your guidance helped me very nice.Thank you very very much.
The best for you.Hajar
 

     From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
 Sent: Wednesday, October 8, 2014 8:26 AM
 Subject: Re: [Wien] Zn K-edge with QTL-B Error and Select error
   
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),

-----------------------
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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