*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-16993.4381620482127 (Hartree) NormRD=269687.0310076607275 SCF= 2 Eeigen=-14354.2097140822334 (Hartree) NormRD=282649.2765832407749 SCF= 3 Eeigen=-13895.7188540723182 (Hartree) NormRD=260927.3310299132136 SCF= 4 Eeigen=-13902.5017515072068 (Hartree) NormRD=253929.4052158690174 SCF= 5 Eeigen=-14257.9504815751516 (Hartree) NormRD=119491.6437757480744 SCF= 6 Eeigen=-13715.7925170580020 (Hartree) NormRD=53519.1622855518799 SCF= 7 Eeigen=-13303.2631035452305 (Hartree) NormRD=25575.7383551045095 SCF= 8 Eeigen=-13060.5907608414327 (Hartree) NormRD=12079.5455768925804 SCF= 9 Eeigen=-12942.8116257772126 (Hartree) NormRD=5713.3796663911489 SCF= 10 Eeigen=-12892.6213721867225 (Hartree) NormRD=2707.5826942971366 SCF= 11 Eeigen=-12874.7447916256824 (Hartree) NormRD=1286.1973568851688 SCF= 12 Eeigen=-12870.1648352580378 (Hartree) NormRD=612.6420410990441 SCF= 13 Eeigen=-12870.0130253676871 (Hartree) NormRD=292.6292872722651 SCF= 14 Eeigen=-12870.8049783203460 (Hartree) NormRD=140.1639437254542 SCF= 15 Eeigen=-12871.4695150654352 (Hartree) NormRD= 67.3060902835289 SCF= 16 Eeigen=-12871.8248408619802 (Hartree) NormRD= 32.3958367224746 SCF= 17 Eeigen=-12871.9399819733935 (Hartree) NormRD= 15.6240366120063 SCF= 18 Eeigen=-12871.9137090564727 (Hartree) NormRD= 7.5484740905810 SCF= 19 Eeigen=-12871.8199074800468 (Hartree) NormRD= 3.6528298267381 SCF= 20 Eeigen=-12871.7036683007773 (Hartree) NormRD= 1.7697975047352 SCF= 21 Eeigen=-12871.5897289207387 (Hartree) NormRD= 0.8584080765743 SCF= 22 Eeigen=-12871.4885071089793 (Hartree) NormRD= 0.4167461815945 SCF= 23 Eeigen=-12871.4033274510002 (Hartree) NormRD= 0.2024847117904 SCF= 24 Eeigen=-12871.3348691933770 (Hartree) NormRD= 0.0984466218440 SCF= 25 Eeigen=-12871.2815127080612 (Hartree) NormRD= 0.0478903574189 SCF= 26 Eeigen=-12871.2403818774328 (Hartree) NormRD= 0.0233073732147 SCF= 27 Eeigen=-12871.2092071837415 (Hartree) NormRD= 0.0113475220386 SCF= 28 Eeigen=-12871.1858718141120 (Hartree) NormRD= 0.0055263810270 SCF= 29 Eeigen=-12871.1685732929054 (Hartree) NormRD= 0.0026920728512 SCF= 30 Eeigen=-12871.1558473438399 (Hartree) NormRD= 0.0013116475029 SCF= 31 Eeigen=-12871.1465480073603 (Hartree) NormRD= 0.0006391648970 SCF= 32 Eeigen=-12871.1397879770539 (Hartree) NormRD= 0.0003115003600 SCF= 33 Eeigen=-12871.1348968392376 (Hartree) NormRD= 0.0001518241418 SCF= 34 Eeigen=-12871.1313721367933 (Hartree) NormRD= 0.0000740028918 SCF= 35 Eeigen=-12871.1288409992649 (Hartree) NormRD= 0.0000360722217 SCF= 36 Eeigen=-12871.1270289188487 (Hartree) NormRD= 0.0000175835182 SCF= 37 Eeigen=-12871.1257351288732 (Hartree) NormRD= 0.0000085711879 SCF= 38 Eeigen=-12871.1248136065478 (Hartree) NormRD= 0.0000041780482 SCF= 39 Eeigen=-12871.1241586456053 (Hartree) NormRD= 0.0000020365676 SCF= 40 Eeigen=-12871.1236940367162 (Hartree) NormRD= 0.0000009926903 SCF= 41 Eeigen=-12871.1233650298091 (Hartree) NormRD= 0.0000004838554 SCF= 42 Eeigen=-12871.1231324143464 (Hartree) NormRD= 0.0000002358317 SCF= 43 Eeigen=-12871.1229681849163 (Hartree) NormRD= 0.0000001149402 SCF= 44 Eeigen=-12871.1228523881309 (Hartree) NormRD= 0.0000000560175 SCF= 45 Eeigen=-12871.1227708384358 (Hartree) NormRD= 0.0000000272996 SCF= 46 Eeigen=-12871.1227134702403 (Hartree) NormRD= 0.0000000133036 SCF= 47 Eeigen=-12871.1226731537372 (Hartree) NormRD= 0.0000000064828 SCF= 48 Eeigen=-12871.1226448472662 (Hartree) NormRD= 0.0000000031589 SCF= 49 Eeigen=-12871.1226249902375 (Hartree) NormRD= 0.0000000015392 SCF= 50 Eeigen=-12871.1226110718799 (Hartree) NormRD= 0.0000000007499 SCF= 51 Eeigen=-12871.1226013233172 (Hartree) NormRD= 0.0000000003654 SCF= 52 Eeigen=-12871.1225962063290 (Hartree) NormRD= 0.0000000002186 SCF= 53 Eeigen=-12871.1225947581970 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-12871.1225944676880 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12871.1225944152320 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12871.1225943993577 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12871.1225943836216 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12871.1225943677837 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12871.1225943520512 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12871.1225943362842 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12871.1225943204972 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12871.1225943047903 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12871.1225942890487 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12871.1225942733890 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12871.1225942577257 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.5358164616355 n= 2 l= 0 -573.9295431318187 n= 2 l= 1 -496.4192317699660 n= 3 l= 0 -137.7326571654443 n= 3 l= 1 -115.4423543880546 n= 3 l= 2 -91.1648491793958 n= 4 l= 0 -31.0518636799713 n= 4 l= 1 -23.7027636844145 n= 4 l= 2 -14.7364475127309 n= 4 l= 3 -4.7853654759251 n= 5 l= 0 -5.1707857028757 n= 5 l= 1 -3.1107428045636 n= 5 l= 2 -0.7288653223394 n= 6 l= 0 -0.3940080786208 n= 6 l= 1 -0.0729765636952 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12871.1225942577257 Ekin = 23491.9802148197487 EHart = 8063.9384524793077 Exc = -376.3551422695556 Eec = -51991.2883637168197 Etot = Ekin + EHart + Exc + Eec Etot = -20811.7248386873180 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.39271249464630 l mu 0 1 0.29391853800447 l mu 0 2 1.17814755337261 l mu 0 3 2.19539931359050 l mu 0 4 3.28079016474430 l mu 1 0 -3.10734169894375 l mu 1 1 -0.07857028032387 l mu 1 2 0.53130355153122 l mu 1 3 1.52535314419890 l mu 1 4 2.87999031814460 l mu 2 0 -0.72548575850236 l mu 2 1 0.27542317310876 l mu 2 2 1.00682605467155 l mu 2 3 2.12161009654601 l mu 2 4 3.58691843623175 l mu 3 0 0.45905936852216 l mu 3 1 1.02309401045974 l mu 3 2 1.84928345154687 l mu 3 3 3.01758043964842 l mu 3 4 4.52073053659706 l mu 4 0 0.79145877645358 l mu 4 1 1.66559297625544 l mu 4 2 2.80065050725706 l mu 4 3 4.23473885688835 l mu 4 4 5.98011141576132 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5