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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