Dear Sirs,
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
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
:e__0001: OVERALL ENERGY PARAMETER IS 0.1930
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= 0.1930
APW+lo
:E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2 3 153
LOCAL ORBITAL
:E1_0001: E( 1)= 0.1930
APW+lo
:E1_0001: E( 1)= -6.4077 E(BOTTOM)= -6.516 E(TOP)= -6.300 1 2 138
LOCAL ORBITAL
:E2_0001: E( 2)= -0.5997 E(BOTTOM)= -0.987 E(TOP)= -0.212 0 1 145
APW+lo
:E2_0001: E( 2)= 0.5930
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
:e__0003: OVERALL ENERGY PARAMETER IS 0.1930
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= -0.6691 E(BOTTOM)= -2.066 E(TOP)= 0.728 1 2 241
APW+lo
:E0_0003: E( 0)= 0.5930
LOCAL ORBITAL
:E1_0003: E( 1)= 0.1930
APW+lo
and the .scf2 output gives me this warning
:WARN :BAN00001: 1 -13.912696 -10.003657 2.00000000
The energy values in .scf1 for the APW+lo and for the LO in all orbitals are
very far apart, so I suppose the problem isn’t here.
My RMT values are set by setrmt_lapw using a 3% reduction, which gives 1.75 for
Ga and 1.59 for O, so I think they are not very different from one another.
I know that Rmt*Kmax = 9.0 is very high, but when comparing the :ENE and :EFG
values from Rmt*Kmax = 8.5 to Rmt*Kmax = 8.0, I get differences of 0.01 in :ENE
and 0.02 in :EFG, which are a little bit higher than I wanted to, so I would
like to try bigger Rmt*Kmax values to see if I get smaller differences.
Is there a way to solve this error and do the calculation using this value of
Rmt*Kmax or is this value too high for this structure and thus I’m not supposed
to go this high?
I suppose the error might disappear if I reduce the RMT’s manually (or use and
equal value for both atoms), but shouldn’t I use the values given by
setrmt_lapw since in this case they are not that far apart?
If reducing RMT’s solves the problem, what’s the best procedure for doing
calculations: using the best Rmt*Kmax value allowed for the RMT’s given by
setrmt_lapw or setting RMT’s manually until we can find the value of Rmt*Kmax
which results in a better convergence?
Thank you very much in advance for your help.
Best regards,
Marcelo
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