*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 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 8.00000 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=-33330.1453806288700 (Hartree) NormRD=787805.4028338703793 SCF= 2 Eeigen=-26514.1322296956641 (Hartree) NormRD=771472.4458945625229 SCF= 3 Eeigen=-23351.2785856658920 (Hartree) NormRD=650068.9549738196656 SCF= 4 Eeigen=-23022.8846842053172 (Hartree) NormRD=305690.2489602004644 SCF= 5 Eeigen=-22636.0469262693114 (Hartree) NormRD=143624.2254551093793 SCF= 6 Eeigen=-22435.8706169647594 (Hartree) NormRD=67868.3729522570793 SCF= 7 Eeigen=-22318.1639450708826 (Hartree) NormRD=32195.3589400756537 SCF= 8 Eeigen=-22264.4657886896166 (Hartree) NormRD=15326.6001914479220 SCF= 9 Eeigen=-22251.0463647533252 (Hartree) NormRD=7319.7522352266833 SCF= 10 Eeigen=-22256.6881751629880 (Hartree) NormRD=3506.4575187762962 SCF= 11 Eeigen=-22266.9101623840179 (Hartree) NormRD=1684.6018928920712 SCF= 12 Eeigen=-22274.9489443338425 (Hartree) NormRD=811.4273619923300 SCF= 13 Eeigen=-22279.6308028266867 (Hartree) NormRD=391.7018774654926 SCF= 14 Eeigen=-22281.9230305272031 (Hartree) NormRD=189.4243454859281 SCF= 15 Eeigen=-22282.8832165333515 (Hartree) NormRD= 91.7387229101971 SCF= 16 Eeigen=-22283.1830147600231 (Hartree) NormRD= 44.4805606514285 SCF= 17 Eeigen=-22283.1879938178427 (Hartree) NormRD= 21.5877054989477 SCF= 18 Eeigen=-22283.0818032450516 (Hartree) NormRD= 10.4860698214939 SCF= 19 Eeigen=-22282.9492548460803 (Hartree) NormRD= 5.0966035238847 SCF= 20 Eeigen=-22282.8255546512519 (Hartree) NormRD= 2.4785092716311 SCF= 21 Eeigen=-22282.7230950262201 (Hartree) NormRD= 1.2058777121472 SCF= 22 Eeigen=-22282.6417766065024 (Hartree) NormRD= 0.5869270885821 SCF= 23 Eeigen=-22282.5803127145482 (Hartree) NormRD= 0.2857634937457 SCF= 24 Eeigen=-22282.5347677341197 (Hartree) NormRD= 0.1391704229722 SCF= 25 Eeigen=-22282.5014973132820 (Hartree) NormRD= 0.0677928435732 SCF= 26 Eeigen=-22282.4774239820836 (Hartree) NormRD= 0.0330292845699 SCF= 27 Eeigen=-22282.4601618523557 (Hartree) NormRD= 0.0160944874468 SCF= 28 Eeigen=-22282.4478393060126 (Hartree) NormRD= 0.0078433908992 SCF= 29 Eeigen=-22282.4390821094275 (Hartree) NormRD= 0.0038226751777 SCF= 30 Eeigen=-22282.4328495933769 (Hartree) NormRD= 0.0018631877119 SCF= 31 Eeigen=-22282.4284674584596 (Hartree) NormRD= 0.0009081612805 SCF= 32 Eeigen=-22282.4253833449256 (Hartree) NormRD= 0.0004426685305 SCF= 33 Eeigen=-22282.4232150096432 (Hartree) NormRD= 0.0002157726961 SCF= 34 Eeigen=-22282.4216945395056 (Hartree) NormRD= 0.0001051745508 SCF= 35 Eeigen=-22282.4206305448279 (Hartree) NormRD= 0.0000512644330 SCF= 36 Eeigen=-22282.4198874620452 (Hartree) NormRD= 0.0000249866886 SCF= 37 Eeigen=-22282.4193695123577 (Hartree) NormRD= 0.0000121782450 SCF= 38 Eeigen=-22282.4190091859091 (Hartree) NormRD= 0.0000059352790 SCF= 39 Eeigen=-22282.4187590021429 (Hartree) NormRD= 0.0000028925142 SCF= 40 Eeigen=-22282.4185856362637 (Hartree) NormRD= 0.0000014095673 SCF= 41 Eeigen=-22282.4184657437290 (Hartree) NormRD= 0.0000006868636 SCF= 42 Eeigen=-22282.4183830024522 (Hartree) NormRD= 0.0000003346788 SCF= 43 Eeigen=-22282.4183260228310 (Hartree) NormRD= 0.0000001630639 SCF= 44 Eeigen=-22282.4182868716853 (Hartree) NormRD= 0.0000000794436 SCF= 45 Eeigen=-22282.4182600334716 (Hartree) NormRD= 0.0000000387018 SCF= 46 Eeigen=-22282.4182416812509 (Hartree) NormRD= 0.0000000188527 SCF= 47 Eeigen=-22282.4182291646030 (Hartree) NormRD= 0.0000000091830 SCF= 48 Eeigen=-22282.4182206522710 (Hartree) NormRD= 0.0000000044727 SCF= 49 Eeigen=-22282.4182148805630 (Hartree) NormRD= 0.0000000021783 SCF= 50 Eeigen=-22282.4182109792127 (Hartree) NormRD= 0.0000000010608 SCF= 51 Eeigen=-22282.4182083522173 (Hartree) NormRD= 0.0000000005166 SCF= 52 Eeigen=-22282.4182065898967 (Hartree) NormRD= 0.0000000002515 SCF= 53 Eeigen=-22282.4182059823470 (Hartree) NormRD= 0.0000000001791 SCF= 54 Eeigen=-22282.4182058554979 (Hartree) NormRD= 0.0000000001653 SCF= 55 Eeigen=-22282.4182058339138 (Hartree) NormRD= 0.0000000001630 SCF= 56 Eeigen=-22282.4182058303268 (Hartree) NormRD= 0.0000000001626 SCF= 57 Eeigen=-22282.4182058271290 (Hartree) NormRD= 0.0000000001623 SCF= 58 Eeigen=-22282.4182058245533 (Hartree) NormRD= 0.0000000001620 SCF= 59 Eeigen=-22282.4182058210827 (Hartree) NormRD= 0.0000000001617 SCF= 60 Eeigen=-22282.4182058180995 (Hartree) NormRD= 0.0000000001613 SCF= 61 Eeigen=-22282.4182058153383 (Hartree) NormRD= 0.0000000001610 SCF= 62 Eeigen=-22282.4182058123079 (Hartree) NormRD= 0.0000000001607 SCF= 63 Eeigen=-22282.4182058091537 (Hartree) NormRD= 0.0000000001604 SCF= 64 Eeigen=-22282.4182058061851 (Hartree) NormRD= 0.0000000001600 SCF= 65 Eeigen=-22282.4182058027072 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.6364271445873 n= 2 l= 0 -1011.9196867174389 n= 2 l= 1 -833.5075052005679 n= 3 l= 0 -263.2757208888772 n= 3 l= 1 -214.2182359768644 n= 3 l= 2 -171.6957086468663 n= 4 l= 0 -70.3370371717052 n= 4 l= 1 -54.1289188295099 n= 4 l= 2 -38.0148272000140 n= 4 l= 3 -21.7272493785345 n= 5 l= 0 -16.0789549366995 n= 5 l= 1 -10.7663429294501 n= 5 l= 2 -5.2221091852556 n= 5 l= 3 -0.1931385767129 n= 6 l= 0 -2.1498291424040 n= 6 l= 1 -0.9346253599026 n= 7 l= 0 -0.1351904517056 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22282.4182058027072 Ekin = 42158.8628227208319 EHart = 13112.0177494174986 Exc = -544.0184311880912 Eec = -89942.6730132322409 Etot = Ekin + EHart + Exc + Eec Etot = -35215.8108722820034 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.14906150227344 l mu 0 1 -0.14282190395419 l mu 0 2 0.21049027296998 l mu 0 3 0.74621917048874 l mu 0 4 1.48161470930146 l mu 1 0 -0.93329811330461 l mu 1 1 0.01512946914647 l mu 1 2 0.39541063625149 l mu 1 3 0.99482968437209 l mu 1 4 1.79183943763697 l mu 2 0 -0.00162257753963 l mu 2 1 0.25628807081407 l mu 2 2 0.72500078577782 l mu 2 3 1.39452693107409 l mu 2 4 2.25149690841779 l mu 3 0 -0.18576224051563 l mu 3 1 0.26198232594130 l mu 3 2 0.66906072516922 l mu 3 3 1.24963005039287 l mu 3 4 2.01525450368347 l mu 4 0 0.42865792331677 l mu 4 1 0.92257823774490 l mu 4 2 1.55550508996362 l mu 4 3 2.33103430192865 l mu 4 4 3.26530926917300 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5