[Wien] Semi core band-ranges too large while finding best Rmt*Kmax

[Marcelo Barbosa]

>> While trying to find the best Rmt*Kmax value for Ga2O3 following the
>> procedure done by S. Cottenier in this document
>> "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my
>> simulation stops with the following error
>> 
>>  LAPW2: semicore band-ranges too large
>> 
>> when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.000001.
>> 
>> Looking into the .error files, I get
>> 
>>  'LAPW2' - semicore band-ranges too large, ghostbands ?
>> 
>> The .scf1 output gives me the following values for the energies
> 
>> :E0_0001: E( 0)=  -10.0138   E(BOTTOM)=  -10.065   E(TOP)=   -9.963  2
> 
>>  and the .scf2 output gives me this warning
>> 
>> :WARN :BAN00001:   1  -13.912696  -10.003657  2.00000000
> 
> 
> Something must be seriously wrong. I just verified this (assuming you are dealing with alpha-Ga2O3), and find
> 
> band       1   -9.9374299021   -9.9374142074      0.200000D+01
> 
> There are 4 of these bands (Ga-3s). The next set of bands is well separated from this (Ga-3p):
> 
> band       5   -6.3191843659   -6.3191504344      0.200000D+01
> 
> RMTs were 1.80 (Ga) and 1.63 (O).
> 
> Did you perhaps have 'eigenvalues below ...' errors? Did you inherit a value of Emin from a previous calculation, that was too high for Ga-3s? (I used -14 Ry, last line of case.in1, first value).
> 
> Mind also that there is probably no reason to include the Ga-3s as valence states (that requires -ecut -11). By -ecut -8 you have them as core states, and their band range will be zero by construction.

I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not alpha-Ga2O3.

In the .scf1 file I have a warning:

:WAR   :             1 EIGENVALUES BELOW THE ENERGY  -14.00000

I didn’t change the value of Emin in the .in1 file, so I used the default -14 Ry as you did.
Should I lower it in order to make the warning disappear?

 About the -ecut, I saw that using -8 it would give me no leakage warnings but for the 3s band I would get 0.9989 in q/sphere, so I used -11 in order to have as valence states all the orbitals with q/sphere different than 1.
Their band range will be zero because the leakage is so low, and that’s why there’s no need to consider them as valence bands?

Thank you very much.



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