*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 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 1.70000 local.origin.ratio 3.60000 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 10.00000 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=-29131.7669404997687 (Hartree) NormRD=639434.7275940814288 SCF= 2 Eeigen=-23204.0211450786737 (Hartree) NormRD=628515.5123752276413 SCF= 3 Eeigen=-21068.9907749573686 (Hartree) NormRD=515355.4245591766667 SCF= 4 Eeigen=-20805.4120808201260 (Hartree) NormRD=241263.9475263371423 SCF= 5 Eeigen=-20390.2561010782410 (Hartree) NormRD=113205.9650319445791 SCF= 6 Eeigen=-20206.2555108766574 (Hartree) NormRD=53367.2070075389274 SCF= 7 Eeigen=-20095.9426142189914 (Hartree) NormRD=25260.6411395817049 SCF= 8 Eeigen=-20042.7303409694214 (Hartree) NormRD=12000.4891357328252 SCF= 9 Eeigen=-20026.2043485810318 (Hartree) NormRD=5719.9194252878333 SCF= 10 Eeigen=-20028.4010704030588 (Hartree) NormRD=2734.7961770542438 SCF= 11 Eeigen=-20036.7525585468939 (Hartree) NormRD=1311.3778318742482 SCF= 12 Eeigen=-20044.5742630057466 (Hartree) NormRD=630.5174569836157 SCF= 13 Eeigen=-20049.8277617836902 (Hartree) NormRD=303.8746834290476 SCF= 14 Eeigen=-20052.8372043740565 (Hartree) NormRD=146.7366287478743 SCF= 15 Eeigen=-20054.4378525209759 (Hartree) NormRD= 70.9740393484341 SCF= 16 Eeigen=-20055.2595321691151 (Hartree) NormRD= 34.3745618422897 SCF= 17 Eeigen=-20055.6737980716935 (Hartree) NormRD= 16.6670946189667 SCF= 18 Eeigen=-20055.8789377646826 (Hartree) NormRD= 8.0888699330854 SCF= 19 Eeigen=-20055.9785157469087 (Hartree) NormRD= 3.9287974679243 SCF= 20 Eeigen=-20056.0256101043851 (Hartree) NormRD= 1.9097322080381 SCF= 21 Eeigen=-20056.0472429411275 (Hartree) NormRD= 0.9287286130562 SCF= 22 Eeigen=-20056.0559639574822 (Hartree) NormRD= 0.4518593705395 SCF= 23 Eeigen=-20056.0588898588358 (Hartree) NormRD= 0.2199425418431 SCF= 24 Eeigen=-20056.0596396717665 (Hartree) NormRD= 0.1070890081023 SCF= 25 Eeigen=-20056.0590131480167 (Hartree) NormRD= 0.0521557971244 SCF= 26 Eeigen=-20056.0579353176217 (Hartree) NormRD= 0.0254074257484 SCF= 27 Eeigen=-20056.0568005314017 (Hartree) NormRD= 0.0123794144047 SCF= 28 Eeigen=-20056.0557858232860 (Hartree) NormRD= 0.0060326041734 SCF= 29 Eeigen=-20056.0549121570621 (Hartree) NormRD= 0.0029400803726 SCF= 30 Eeigen=-20056.0542404591615 (Hartree) NormRD= 0.0014330179868 SCF= 31 Eeigen=-20056.0537221762643 (Hartree) NormRD= 0.0006985072973 SCF= 32 Eeigen=-20056.0533310713618 (Hartree) NormRD= 0.0003404925906 SCF= 33 Eeigen=-20056.0530415227913 (Hartree) NormRD= 0.0001659792005 SCF= 34 Eeigen=-20056.0528306570159 (Hartree) NormRD= 0.0000809099597 SCF= 35 Eeigen=-20056.0526793591707 (Hartree) NormRD= 0.0000394408865 SCF= 36 Eeigen=-20056.0525723182909 (Hartree) NormRD= 0.0000192257231 SCF= 37 Eeigen=-20056.0524976319248 (Hartree) NormRD= 0.0000093714283 SCF= 38 Eeigen=-20056.0524462577705 (Hartree) NormRD= 0.0000045678567 SCF= 39 Eeigen=-20056.0524114522887 (Hartree) NormRD= 0.0000022263824 SCF= 40 Eeigen=-20056.0523882679263 (Hartree) NormRD= 0.0000010850890 SCF= 41 Eeigen=-20056.0523731247667 (Hartree) NormRD= 0.0000005288192 SCF= 42 Eeigen=-20056.0523634678393 (Hartree) NormRD= 0.0000002577057 SCF= 43 Eeigen=-20056.0523574971558 (Hartree) NormRD= 0.0000001255783 SCF= 44 Eeigen=-20056.0523539601090 (Hartree) NormRD= 0.0000000611896 SCF= 45 Eeigen=-20056.0523519965682 (Hartree) NormRD= 0.0000000298135 SCF= 46 Eeigen=-20056.0523510248822 (Hartree) NormRD= 0.0000000145252 SCF= 47 Eeigen=-20056.0523506569079 (Hartree) NormRD= 0.0000000070762 SCF= 48 Eeigen=-20056.0523506396312 (Hartree) NormRD= 0.0000000034471 SCF= 49 Eeigen=-20056.0523508102997 (Hartree) NormRD= 0.0000000016791 SCF= 50 Eeigen=-20056.0523510682142 (Hartree) NormRD= 0.0000000008178 SCF= 51 Eeigen=-20056.0523513526787 (Hartree) NormRD= 0.0000000003983 SCF= 52 Eeigen=-20056.0523515791720 (Hartree) NormRD= 0.0000000002258 SCF= 53 Eeigen=-20056.0523516627509 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20056.0523516808535 (Hartree) NormRD= 0.0000000001755 SCF= 55 Eeigen=-20056.0523516842986 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20056.0523516849898 (Hartree) NormRD= 0.0000000001737 SCF= 57 Eeigen=-20056.0523516856847 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20056.0523516867506 (Hartree) NormRD= 0.0000000001730 SCF= 59 Eeigen=-20056.0523516874309 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20056.0523516882349 (Hartree) NormRD= 0.0000000001723 SCF= 61 Eeigen=-20056.0523516888934 (Hartree) NormRD= 0.0000000001719 SCF= 62 Eeigen=-20056.0523516898538 (Hartree) NormRD= 0.0000000001716 SCF= 63 Eeigen=-20056.0523516906542 (Hartree) NormRD= 0.0000000001713 SCF= 64 Eeigen=-20056.0523516914254 (Hartree) NormRD= 0.0000000001709 SCF= 65 Eeigen=-20056.0523516922767 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.8595525924211 n= 2 l= 0 -904.1349028081281 n= 2 l= 1 -754.3155440951864 n= 3 l= 0 -232.4353634498602 n= 3 l= 1 -190.9064701297366 n= 3 l= 2 -153.0435508413405 n= 4 l= 0 -60.8769869552040 n= 4 l= 1 -47.1438408158900 n= 4 l= 2 -32.8195969893194 n= 4 l= 3 -17.9745527226592 n= 5 l= 0 -13.7436817603499 n= 5 l= 1 -9.3103138675372 n= 5 l= 2 -4.4911306125940 n= 5 l= 3 -0.1380602550221 n= 6 l= 0 -1.9241948943889 n= 6 l= 1 -0.8879803272484 n= 7 l= 0 -0.1445132565054 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20056.0523516922767 Ekin = 37475.6913458976414 EHart = 11867.2998954970699 Exc = -504.8256466114807 Eec = -80595.8182583170274 Etot = Ekin + EHart + Exc + Eec Etot = -31757.6526635337977 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.92320971589165 l mu 0 1 -0.14776316237722 l mu 0 2 0.09327429511966 l mu 0 3 0.41609587742326 l mu 0 4 0.87418001989925 l mu 1 0 -0.88649984332314 l mu 1 1 -0.02241396960005 l mu 1 2 0.20469706821931 l mu 1 3 0.56626680809770 l mu 1 4 1.05848990307034 l mu 2 0 -0.03930624689980 l mu 2 1 0.13385472057942 l mu 2 2 0.41766814995253 l mu 2 3 0.82935242216116 l mu 2 4 1.36162895528207 l mu 3 0 -0.13287731493867 l mu 3 1 0.16075519920554 l mu 3 2 0.41342833406746 l mu 3 3 0.77588868644360 l mu 3 4 1.25025461004674 l mu 4 0 0.26937826600373 l mu 4 1 0.57993179895011 l mu 4 2 0.98499310113313 l mu 4 3 1.48062693916135 l mu 4 4 2.07138925265605 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5