<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Sirs,<div class=""><br class=""></div><div class="">While trying to find the best Rmt*Kmax value for Ga2O3 following the procedure done by S. Cottenier in this document "<a href="http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf" class="">http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf</a>”, my simulation stops with the following error</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""> LAPW2: semicore band-ranges too large</div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.000001.</div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class="">Looking into the .error files, I get</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><div style="margin: 0px; line-height: normal;" class=""> 'LAPW2' - semicore band-ranges too large, ghostbands ?</div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class="">The .scf1 output gives me the following values for the energies</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><div style="margin: 0px; line-height: normal;" class=""> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 </div><div style="margin: 0px; line-height: normal;" class="">:e__0001: OVERALL ENERGY PARAMETER IS 0.1930</div><div style="margin: 0px; line-height: normal;" class=""> OVERALL BASIS SET ON ATOM IS LAPW</div><div style="margin: 0px; line-height: normal;" class="">:E0_0001: E( 0)= 0.1930</div><div style="margin: 0px; line-height: normal;" class=""> APW+lo</div><div style="margin: 0px; line-height: normal;" class="">:E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2 3 153</div><div style="margin: 0px; line-height: normal;" class=""> LOCAL ORBITAL</div><div style="margin: 0px; line-height: normal;" class="">:E1_0001: E( 1)= 0.1930</div><div style="margin: 0px; line-height: normal;" class=""> APW+lo</div><div style="margin: 0px; line-height: normal;" class="">:E1_0001: E( 1)= -6.4077 E(BOTTOM)= -6.516 E(TOP)= -6.300 1 2 138</div><div style="margin: 0px; line-height: normal;" class=""> LOCAL ORBITAL</div><div style="margin: 0px; line-height: normal;" class="">:E2_0001: E( 2)= -0.5997 E(BOTTOM)= -0.987 E(TOP)= -0.212 0 1 145</div><div style="margin: 0px; line-height: normal;" class=""> APW+lo</div><div style="margin: 0px; line-height: normal;" class="">:E2_0001: E( 2)= 0.5930</div><div style="margin: 0px; line-height: normal;" class=""> LOCAL ORBITAL</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><div style="margin: 0px; line-height: normal;" class=""> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 </div><div style="margin: 0px; line-height: normal;" class="">:e__0003: OVERALL ENERGY PARAMETER IS 0.1930</div><div style="margin: 0px; line-height: normal;" class=""> OVERALL BASIS SET ON ATOM IS LAPW</div><div style="margin: 0px; line-height: normal;" class="">:E0_0003: E( 0)= -0.6691 E(BOTTOM)= -2.066 E(TOP)= 0.728 1 2 241</div><div style="margin: 0px; line-height: normal;" class=""> APW+lo</div><div style="margin: 0px; line-height: normal;" class="">:E0_0003: E( 0)= 0.5930</div><div style="margin: 0px; line-height: normal;" class=""> LOCAL ORBITAL</div><div style="margin: 0px; line-height: normal;" class="">:E1_0003: E( 1)= 0.1930</div><div style="margin: 0px; line-height: normal;" class=""> APW+lo</div></div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""> and the .scf2 output gives me this warning</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><div style="margin: 0px; line-height: normal;" class="">:WARN :BAN00001: 1 -13.912696 -10.003657 2.00000000</div></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">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.</div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class="">M</span><span style="font-family: Helvetica; font-size: 12px;" class="">y 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.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class="">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.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">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?</div><div style="margin: 0px; line-height: normal;" class="">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?</div><div style="margin: 0px; line-height: normal;" class="">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?</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Thank you very much in advance for your help.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Best regards,</div><div style="margin: 0px; line-height: normal;" class="">Marcelo</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-family: Helvetica; font-size: 12px;" class=""><br class=""></span></div></body></html>