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

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

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

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

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

>> 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

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

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 -14.0 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

Re: [Wien] Question on convergence of charged state

I assume that you have correctly changed the number of electrons in both case.in2(c) and case.inm. Beyond that, please execute and send me the output (or the list) tail -n 5 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT \ -e :DIS -e "MIXING SC" -e ":RANK"

Re: [Wien] Question on convergence of charged state

N.B., I assume that you are doing something more than a vacancy -- why should that be charged? On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks wrote: > I assume that you have correctly changed the number of electrons in both > case.in2(c) and case.inm. > > Beyond that,

Re: [Wien] Question on convergence of charged state

Hi, Professor Marks: The following is the results from the label of :NEC: :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 813.99598 Valence :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 :NEC03: NUCLEAR AND

Re: [Wien] Question on convergence of charged state

Two suggestions: a) Do "grep -e :NEC *.scf | tail" and post the result. I am not certain that I implemented charged cells with MSR1a. b) Do "touch .minstop". The forces are low, and there are many approximations with charged cell calculations so the errors with these (and the functional) will

Re: [Wien] Question on convergence of charged state

Hi, Professor Marks: The information from the command you provided is as follows: --- :DIS : CHARGE DISTANCE ( 0.0491517 for atom 49 spin 1) 0.0083933 :PLANE: INTERSTITIAL TOTAL