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

[Peter Blaha]

I don't think that we ever considered semicore calculations in 
k-parallel mode, since normally "2 window calculations" are no longer 
recommended (and supported). So I'm not surprised that this does not 
work and you will have to run your special problem sequentially (or 
debug the k-parallel scripts, which is probably not even too difficult).

Do not forget to "break" symmetry. You should split a MULT=2 position 
and only ONE Ge-atom/cell should have a core hole.

Compare the valence charges. Does the semicore charge have 10 (*mult?) 
electrons ? And how much charge is inside the spheres. This may explain 
your large core leakage, but as I said, you should do that only for a 
single atom.



>> 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?
> 
> 
> 2.
> 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
>> file. 
>> 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 $file.vector_Xs files
> When it tries to run the 'x lapw2 -sc -p' part it fails since it cannot 
> find case.energys.
> Even if I copy the case.energy_X to case.energys_X and case.energy_Xs files
> (which it complains about) it refuses to work.
> 
> Is there some problem with running this '2-window calculation' in parallel?
> (I just tried to run it in sequential mode and it seems to work OK )
> 
> 
> 3.
> I traced to problem to the FERMI part in lapw2para_lapw2, if I modify it 
> like this it works a little bit better
> 
> ---->if ($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?
> 
> 4.
> 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? 
> 
> 5.
> 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.
> 
> Cheers
> /Johan
>                
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien