[Wien] 2-window semi core calculation of Ge3d fails

Johan Eriksson joher at ifm.liu.se
Fri Oct 5 15:15:06 CEST 2007

Dear Wien community
I'm trying to calculate Ge3d core level shifts in a final state 
approximation using the latest WIEN2k version.
As the 3d levels are at around -2Ry it is not possible to set the cutoff 
in lstart, so that they become core
electrons, without leakage warnings.

Searching the mailing list I saw this guide for overcoming this problem

I tried to follow the instructions but have five questions/problems

I did the following

>Edit case.inc and put the Ge 3d electrons into the core for  all Ge atoms 
>(I'm not sure about this, but I guess it is more cosistent than just for
>the single Ge atom) ?
>edit case.in2(c) and reduce NE by 10*(number of Ge atoms)
>edit case.in1(c) (make a backup first) and remove the Ge-3d LO 
>(around -1.5 Ry). Do not forget to 
>change also the "number of exceptions" (see UG description of case.in1)
>Do an scf calculation. Check the results, i.e. core-leakage and the effect
>on the Ge-3d eigenvalues (compare the 3d core with the 3d bands with respect 
>to EF). Of course the bands will have a certain bandwidth which is not
>present in the core (but there you have SO splitting).

I works fine but for my system with 36 (mult 2) atoms (72*32=2304 
electrons) I get
:NEC01: NUCLEAR AND ELECTRONIC CHARGE   2304.00000  2300.12222     1.00169
It seems like I'm missing 4 electrons, is this considered acceptable?

If I then move one e from the 3d core level in case.inc and put in 
case.in2 the calculation
converges fine but I still miss 4 electrons.
Since there are electrons missing I tried to follow the second step in 
the instructions.

>At this position, your 3d-core with the hole should be quite separated from
>the other Ge. You could now try a "2-window calculation" using a case.in2s
>Remove all 3d states from the inc file. 
>Take the original case.in1 file (so that you have again 3d LOs)
>cp case.in2 case.in2s
>edit case.in2s and specify NE=9 (just for the Ge 3d with hole)
>edit case.in2 with NE="all electrons+1"; but set EMIN such that the 3d-states
>of the Ge-hole atoms are cut-off.
>cp case.in1 case.in1s
>Finally you will have to edit   run_lapw
>Look for     lapw1s:
>replace the line
>     total exec	lapw1 -sc $para
>by   cp $file.vector $file.vectors
>Now run an scf cycle. You should have the Ge-3d states in the valence, but
>have introduced a hole in the Ge-3d states of one particular atom.

I modified it slightly so that it copies the parallel $file.vector_X 
files to $file.vector_Xs files
When it tries to run the 'x lapw2 -sc -p' part it fails since it cannot 
find case.energys.
Even if I copy the case.energy_X to case.energys_X and case.energy_Xs files
(which it complains about) it refuses to work.

Is there some problem with running this '2-window calculation' in parallel?
(I just tried to run it in sequential mode and it seems to work OK )

I traced to problem to the FERMI part in lapw2para_lapw2, if I modify it 
like this it works a little bit better

---->if ($def == "lapw2s") set sc = 's'                              # 
set the sc flag
        set fermi = `head -1 $case.in2$cmplx$sc$eece
        ....more stuff ......
        cp .in.tmp $case.in2$cmplx$sc$eece
        rm .in.tmp .in.tmp1
----> set sc =                                                          
            # reset the sc flag

otherwise I get the 'cannot stat .in.tmp' error.
At this point it works OK but stops after sumpara (there was some 
complaining about the case.scf2_X files so I copied the case.scf2_Xs 
files to case.scf2_X)

Is there any problem with running semi core stuff or am I missing 
something here?

The next question is about the '2 window calculation'
The last part of the instructions say:

>Now run an scf cycle. You should have the Ge-3d states in the valence, but
>have introduced a hole in the Ge-3d states of one particular atom.

The dayfile says "energy in SCF NOT CONVERGED" if I run only one cycle.
What should I do? 

I tried to put the core electron in case.inm instead, but no mater what 
I do in case.inc or case.in2 I get warnings about charged cell. Why?
In a previous  WIEN2k version I never got warnings about charged cells 
when fiddling with case.inc.


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