<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><blockquote type="cite" class="">While trying to find the best Rmt*Kmax value for Ga2O3 following the<br class="">procedure done by S. Cottenier in this document<br class="">"<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<br class="">simulation stops with the following error<br class=""><br class=""> LAPW2: semicore band-ranges too large<br class=""><br class="">when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.000001.<br class=""><br class="">Looking into the .error files, I get<br class=""><br class=""> 'LAPW2' - semicore band-ranges too large, ghostbands ?<br class=""><br class="">The .scf1 output gives me the following values for the energies<br class=""></blockquote><br class=""><blockquote type="cite" class="">:E0_0001: E( 0)= -10.0138 E(BOTTOM)= -10.065 E(TOP)= -9.963 2<br class=""></blockquote><br class=""><blockquote type="cite" class=""> and the .scf2 output gives me this warning<br class=""><br class="">:WARN :BAN00001: 1 -13.912696 -10.003657 2.00000000<br class=""></blockquote><br class=""><br class="">Something must be seriously wrong. I just verified this (assuming you are dealing with alpha-Ga2O3), and find<br class=""><br class="">band 1 -9.9374299021 -9.9374142074 0.200000D+01<br class=""><br class="">There are 4 of these bands (Ga-3s). The next set of bands is well separated from this (Ga-3p):<br class=""><br class="">band 5 -6.3191843659 -6.3191504344 0.200000D+01<br class=""><br class="">RMTs were 1.80 (Ga) and 1.63 (O).<br class=""><br class="">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).<br class=""><br class="">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.<br class=""></div></div></blockquote></div><br class=""><div class="">I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not alpha-Ga2O3.</div><div class=""><br class=""></div><div class="">In the .scf1 file I have a warning:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class="">:WAR : 1 EIGENVALUES BELOW THE ENERGY -14.00000</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="">I didn’t change the value of Emin in the .in1 file, so I used the default -14 Ry as you did.</div><div style="margin: 0px; line-height: normal;" class="">Should I lower it in order to make the warning disappear?</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=""> About the -ecut, I saw that using -8 it would give me no leakage warnings but for the 3s band I would get 0.9989 in q/sphere, so I used -11 in order to have as valence states all the orbitals with q/sphere different than 1.</span></div><div style="margin: 0px; line-height: normal;" class="">Their band range will be zero because the leakage is so low, and that’s why there’s no need to consider them as valence bands?</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></div><div style="margin: 0px; line-height: normal;" class="">Thank you very much.</div><div style="margin: 0px; line-height: normal;" class=""><br class=""></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>