<div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="color:rgb(0,0,0);margin:0cm 0cm 0.0001pt;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">Dear Prof Peter Blaha and other WIEN2k experts,</span><span lang="EN-US" style="font-size:12pt"></span></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">Many thanks for your advice. Your explanation is very clear and I can understand most of them. But I still get some <span class="gmail-il">questions</span> to ask:<div class="gmail-yj6qo gmail-ajU" style="margin:2px 0px 0px"><div id="gmail-:1y8" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div></span></div></div><div class="gmail-adL"><div class="gmail-im"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">By following your advices, I've checked the band ranges in output2 and they are :</span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">--------------------------------Parts of output2--------------------------------</span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> Bandranges (emin - emax) and occupancy:</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 1 -6.9938079252 -6.9938068925 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 2 -6.9938078129 -6.9938067789 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 3 -6.9938075730 -6.9938067050 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 4 -6.9922185272 -6.9922171063 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 5 -6.9922181557 -6.9922169918 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 6 -1.8334038234 -1.8299238783 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 7 -0.5941215608 -0.5602216598 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 8 -0.5816946085 -0.5557101544 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 9 -0.5751014423 -0.5522058796 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 10 -0.3523559948 -0.2915563417 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 11 0.0102820741 0.1817704795 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 12 0.0568458849 0.2210156808 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 13 0.0595422391 0.2450134176 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 14 0.2549168642 0.4253204770 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 15 0.2959704288 0.4580082799 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 16 0.2959704288 0.5242514698 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 17 0.4617620761 0.6404131757 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 18 0.5009561953 0.6404131757 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 19 0.5254029432 0.6639874358 0.100000D+01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 20 0.6537470324 0.8122537757 0.797587D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 21 0.7673471494 0.8165161597 0.173604D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 22 0.7673471501 0.8198106031 0.288073D-01</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 23 0.8178909130 0.8291818636 0.132733D-05</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 24 0.8183879986 0.8332577081 0.540254D-06</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 25 0.8199523093 0.8399415204 0.118161D-06</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 26 0.8207016006 0.8472810193 0.126056D-07</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 27 0.8419422638 1.0643898132 0.106408D-11</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 28 0.8705920751 1.0643898132 0.134771D-18</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 29 0.9163369086 1.0782104048 0.548461D-28</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 30 0.9531801987 1.0815012496 0.441451D-36</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 31 0.9743340140 1.0989292747 0.368350D-41</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 32 1.0215704771 1.1835437911 0.656471D-51</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 33 1.0619410941 1.2660369506 0.104602D-59</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 34 1.0710750831 1.3480206869 0.821212D-62</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 35 1.1506050865 1.3510053898 0.581976D-79</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 36 1.2479599705 1.3842653024 0.426690-100</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 37 1.3008264765 1.4541416473 0.475526-112</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 38 1.3299186129 1.5361870335 0.224981-118</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 39 1.3695104772 1.6935789032 0.566326-127</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 40 1.4222530569 1.6935789033 0.582576-138</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 41 1.4222530569 1.7479839170 0.199634-138</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 42 1.4893656739 1.8477650284 0.159998-152</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 43 1.5321159806 1.8542669965 0.277803-162</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 44 1.5321159807 1.8888178555 0.277798-162</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 45 1.7205342860 1.9773592650 0.101492-202</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 46 1.7387893640 1.9830659978 0.110619-206</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 47 1.8578879947 1.9842039715 0.162499-232</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 48 1.9141741359 2.1423257410 0.197786-244</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 49 1.9912888985 2.1504448218 0.164223-261</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 50 2.0213087100 2.2245846366 0.494312-268</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 51 2.0776021129 2.2517009300 0.394027-280</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 52 2.1342747050 2.2915972500 0.147580-292</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 53 2.1884404034 2.2897770771 0.440079-304</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 54 2.2227045813 2.2925611935 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">band 55 2.2354676016 2.2928884066 0.000000D+00</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> eseper below EF 0.500000000000000 </span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> eseper minimum gap 5.000000000000000E-002</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> qtlsave setting: 1</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> Energy to separate semicore and valence states: -3.971792594507138E-002</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">:NOE : NUMBER OF ELECTRONS = 40.000</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7942672487</span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> wmist 19.9999999977898 </span></div></div><div><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> FORCE-CALCULATION: T</span></div></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">------------------------------------------------------------------------------------------</span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"> </span></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><div style="margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">Compared to the information in case.scf1, I was thinking the Emin should be set slightly above the energy band 10, which is from -0.3524 to -0.2916 (please correct me if I'm wrong). Does that mean the Emin of the whole valence electrons should be set slightly above Emax of energy band 10, which is -0.2916? </span></div></div><div style="color:rgb(0,0,0);margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif"><br></span></div><div style="color:rgb(0,0,0);margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">Many thanks,</span></div><div style="color:rgb(0,0,0);margin:0cm 0cm 0.0001pt;text-align:justify;font-size:10.5pt;font-family:DengXian"><span lang="EN-US" style="font-size:9pt;font-family:Helvetica,sans-serif">Ding</span></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 27 Apr 2020 at 16:25, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">For a difference density it is of course necessary that you treat the <br>
same states in the solids and in the atom.<br>
While in an atom this is fairly simple, because each state is classified <br>
by n,l,m (or kappa), for the solid we are missing the "n". We know <br>
easily the "l" (s,p,d,f), but not the principal quantum number n (like <br>
4p or 5p).<br>
<br>
This can be only be done by comparising with the atom, via the <br>
"knowledge" what a chemist would call "valence and core" states and via <br>
the energies of these states.<br>
<br>
a) execute: x lstart -sigma<br>
b) This creates a case.inst_sigma input file, where the "P" indicates <br>
to you, which atomic densities are plotted.<br>
c) Look into case.outputst to see their energies (and in particular <br>
those of lower lying states (semi-core states) which have a "T" <br>
indicating that they are included in the solid as "valence" and some of <br>
them must be cut away.<br>
d) now look at your scf1 file (both the E-parameters as you showed us, <br>
but also the eigenvalues. Sometimes also the band-ranges in case.output2 <br>
are helpful.:<br>
<br>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce<br>
> :e__0001: OVERALL ENERGY PARAMETER IS 0.5943<br>
> OVERALL BASIS SET ON ATOM IS LAPW<br>
> :E2_0001: E( 2)= 0.5943<br>
> APW+lo<br>
> :E2_0001: E( 2)= -6.9944 E(BOTTOM)= -7.002 E(TOP)= -6.987 <br>
1 2 170<br>
> LOCAL ORBITAL<br>
> :E0_0001: E( 0)= 0.5943<br>
> APW+lo<br>
> :E0_0001: E( 0)= -1.8665 E(BOTTOM)= -2.558 E(TOP)= -1.175 <br>
4 5 176<br>
> LOCAL ORBITAL<br>
> :E1_0001: E( 1)= 0.9943<br>
> APW+lo<br>
> :E1_0001: E( 1)= -0.4363 E(BOTTOM)= -1.448 E(TOP)= 0.575 <br>
3 4 197<br>
> LOCAL ORBITAL<br>
> :E3_0001: E( 3)= 0.6959 E(BOTTOM)= 0.466 E(TOP)= 0.925 <br>
0 1 123<br>
> APW+lo<br>
<br>
There should be Ce-d states around -7 Ry. Compare to the outpust file <br>
and you should see that these are 4d states (they are a bit lower in the <br>
atom) and thus "not valence", so they sould be cut away.<br>
You can do the same for Ce-s (5s) and finally 5p. The latter are at -1.6 <br>
in the atom, but according to your list at -0.4 in the solid.<br>
<br>
e) So look again at the eigenvalues of case.output1 or the band ranges <br>
in output2 and you should find a solution: most likely your emin <br>
should be around -0.2 or so, i.e. in the "gap" between the real valence <br>
states (B-sp Ce-4f,5d,6sp) and the semicore states as identified above.<br>
<br>
PS: In some cases, the "automatic" procedure with "x lstart -sigma" may <br>
not work. Take a Ce-oxide, there will be O-2s states at LOWER energy <br>
than these Ce-5p states and you CANNOT select an EMIN, which "keeps" the <br>
O-2s but cuts away the Ce-5p. In such cases you have to explicitly <br>
include / exlude certain states in the atom (eg. edit case.inst_sigma <br>
and replace the "P" by "N" for the O-2s states, rerun:<br>
lstart lstart.def (where lstart.def should contain: case.inst_sigma, <br>
not just case.inst).<br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671<br>
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</blockquote></div></div>