While trying to find the best Rmt*Kmax value for Ga2O3 following the
procedure done by S. Cottenier in this document
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.
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