*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 88 max.ocupied.N 7 total.electron 88.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 grid.num 14000 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 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 7.00000 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=-21074.3932473167552 (Hartree) NormRD=367770.4479746831930 SCF= 2 Eeigen=-17254.2384233949670 (Hartree) NormRD=381409.4098977288231 SCF= 3 Eeigen=-16378.6666865125117 (Hartree) NormRD=351417.2103613241925 SCF= 4 Eeigen=-16389.6714189253507 (Hartree) NormRD=342155.3752424816485 SCF= 5 Eeigen=-16855.4347582078153 (Hartree) NormRD=159584.8357817400247 SCF= 6 Eeigen=-16275.8479939874760 (Hartree) NormRD=73359.2859206513822 SCF= 7 Eeigen=-15929.0994756569253 (Hartree) NormRD=34483.3160875893955 SCF= 8 Eeigen=-15676.2817807734446 (Hartree) NormRD=16296.6071675777894 SCF= 9 Eeigen=-15546.8260630939767 (Hartree) NormRD=7713.7184431476826 SCF= 10 Eeigen=-15486.6095115217959 (Hartree) NormRD=3658.1255800551426 SCF= 11 Eeigen=-15461.8995143731645 (Hartree) NormRD=1738.6802906491700 SCF= 12 Eeigen=-15453.6428133231602 (Hartree) NormRD=828.4148287926588 SCF= 13 Eeigen=-15452.1011180144924 (Hartree) NormRD=395.7205075590792 SCF= 14 Eeigen=-15452.8040423688999 (Hartree) NormRD=189.5086059392182 SCF= 15 Eeigen=-15453.9385589721041 (Hartree) NormRD= 90.9710345718867 SCF= 16 Eeigen=-15454.8962318717568 (Hartree) NormRD= 43.7645330503516 SCF= 17 Eeigen=-15455.5550834009809 (Hartree) NormRD= 21.0966204783657 SCF= 18 Eeigen=-15455.9558178298576 (Hartree) NormRD= 10.1868930412621 SCF= 19 Eeigen=-15456.1732556389270 (Hartree) NormRD= 4.9264885260179 SCF= 20 Eeigen=-15456.2747747531084 (Hartree) NormRD= 2.3856782270564 SCF= 21 Eeigen=-15456.3089290945663 (Hartree) NormRD= 1.1565914583130 SCF= 22 Eeigen=-15456.3066411659911 (Hartree) NormRD= 0.5612754047886 SCF= 23 Eeigen=-15456.2876237130731 (Hartree) NormRD= 0.2726080078489 SCF= 24 Eeigen=-15456.2628882777208 (Hartree) NormRD= 0.1324986099905 SCF= 25 Eeigen=-15456.2377617842412 (Hartree) NormRD= 0.0644387001033 SCF= 26 Eeigen=-15456.2150873489809 (Hartree) NormRD= 0.0313547050060 SCF= 27 Eeigen=-15456.1959101070370 (Hartree) NormRD= 0.0152630874663 SCF= 28 Eeigen=-15456.1803426063252 (Hartree) NormRD= 0.0074324805439 SCF= 29 Eeigen=-15456.1680606669070 (Hartree) NormRD= 0.0036203391711 SCF= 30 Eeigen=-15456.1585687715924 (Hartree) NormRD= 0.0017638630910 SCF= 31 Eeigen=-15456.1513485968553 (Hartree) NormRD= 0.0008595278064 SCF= 32 Eeigen=-15456.1459258909526 (Hartree) NormRD= 0.0004189063399 SCF= 33 Eeigen=-15456.1418928012044 (Hartree) NormRD= 0.0002041834936 SCF= 34 Eeigen=-15456.1389181212162 (Hartree) NormRD= 0.0000995309444 SCF= 35 Eeigen=-15456.1367393327437 (Hartree) NormRD= 0.0000485197351 SCF= 36 Eeigen=-15456.1351529086169 (Hartree) NormRD= 0.0000236533271 SCF= 37 Eeigen=-15456.1340036609672 (Hartree) NormRD= 0.0000115311272 SCF= 38 Eeigen=-15456.1331747887052 (Hartree) NormRD= 0.0000056214770 SCF= 39 Eeigen=-15456.1325792961252 (Hartree) NormRD= 0.0000027404561 SCF= 40 Eeigen=-15456.1321529372908 (Hartree) NormRD= 0.0000013359319 SCF= 41 Eeigen=-15456.1318486088330 (Hartree) NormRD= 0.0000006512256 SCF= 42 Eeigen=-15456.1316319792477 (Hartree) NormRD= 0.0000003174395 SCF= 43 Eeigen=-15456.1314781592228 (Hartree) NormRD= 0.0000001547286 SCF= 44 Eeigen=-15456.1313691843334 (Hartree) NormRD= 0.0000000754151 SCF= 45 Eeigen=-15456.1312921398094 (Hartree) NormRD= 0.0000000367555 SCF= 46 Eeigen=-15456.1312377743907 (Hartree) NormRD= 0.0000000179128 SCF= 47 Eeigen=-15456.1311994780790 (Hartree) NormRD= 0.0000000087293 SCF= 48 Eeigen=-15456.1311725466421 (Hartree) NormRD= 0.0000000042537 SCF= 49 Eeigen=-15456.1311536355697 (Hartree) NormRD= 0.0000000020727 SCF= 50 Eeigen=-15456.1311403761738 (Hartree) NormRD= 0.0000000010099 SCF= 51 Eeigen=-15456.1311310912515 (Hartree) NormRD= 0.0000000004920 SCF= 52 Eeigen=-15456.1311245986180 (Hartree) NormRD= 0.0000000002397 SCF= 53 Eeigen=-15456.1311223670855 (Hartree) NormRD= 0.0000000001737 SCF= 54 Eeigen=-15456.1311219120744 (Hartree) NormRD= 0.0000000001616 SCF= 55 Eeigen=-15456.1311218355768 (Hartree) NormRD= 0.0000000001596 SCF= 56 Eeigen=-15456.1311218234532 (Hartree) NormRD= 0.0000000001593 SCF= 57 Eeigen=-15456.1311218109095 (Hartree) NormRD= 0.0000000001590 SCF= 58 Eeigen=-15456.1311217988678 (Hartree) NormRD= 0.0000000001586 SCF= 59 Eeigen=-15456.1311217862858 (Hartree) NormRD= 0.0000000001583 SCF= 60 Eeigen=-15456.1311217743059 (Hartree) NormRD= 0.0000000001580 SCF= 61 Eeigen=-15456.1311217617822 (Hartree) NormRD= 0.0000000001577 SCF= 62 Eeigen=-15456.1311217497350 (Hartree) NormRD= 0.0000000001574 SCF= 63 Eeigen=-15456.1311217374569 (Hartree) NormRD= 0.0000000001570 SCF= 64 Eeigen=-15456.1311217250295 (Hartree) NormRD= 0.0000000001567 SCF= 65 Eeigen=-15456.1311217128114 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3729.9131126572111 n= 2 l= 0 -687.5136558344082 n= 2 l= 1 -592.5778198933479 n= 3 l= 0 -170.6817261115505 n= 3 l= 1 -143.4987568588729 n= 3 l= 2 -114.4601831182011 n= 4 l= 0 -41.7101868929677 n= 4 l= 1 -32.6290871267579 n= 4 l= 2 -21.7502418814789 n= 4 l= 3 -9.9357356833514 n= 5 l= 0 -8.6064735218481 n= 5 l= 1 -5.8307898575192 n= 5 l= 2 -2.5021820728654 n= 6 l= 0 -1.1881910593316 n= 6 l= 1 -0.5621155077597 n= 7 l= 0 -0.0433219001285 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15456.1311217128114 Ekin = 28044.6271984564264 EHart = 9421.4445531230103 Exc = -423.4957276519638 Eec = -61781.2716877369821 Etot = Ekin + EHart + Exc + Eec Etot = -24738.6956638095107 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.18686550513624 l mu 0 1 -0.04445256927391 l mu 0 2 0.49973726311657 l mu 0 3 1.33800564405939 l mu 0 4 2.42919403659665 l mu 1 0 -0.56040834789166 l mu 1 1 0.11013201461597 l mu 1 2 0.71916337582311 l mu 1 3 1.60252458912626 l mu 1 4 2.71103604096028 l mu 2 0 -2.49705954879512 l mu 2 1 0.01283069921274 l mu 2 2 0.42066468288655 l mu 2 3 1.12780033216374 l mu 2 4 2.10307176938659 l mu 3 0 0.17301194810557 l mu 3 1 0.41888574353450 l mu 3 2 0.98837157681550 l mu 3 3 1.80277220829318 l mu 3 4 2.86351570070380 l mu 4 0 0.52707683886179 l mu 4 1 1.12840470090200 l mu 4 2 1.91272082457882 l mu 4 3 2.93026212801978 l mu 4 4 4.19919700486943 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5