*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.398 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 9.00000 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=-25249.7782915873431 (Hartree) NormRD=488916.6864899283974 SCF= 2 Eeigen=-20212.5225302186082 (Hartree) NormRD=493256.8542281131377 SCF= 3 Eeigen=-18788.5651988879981 (Hartree) NormRD=457539.1586651836406 SCF= 4 Eeigen=-18794.9986511292664 (Hartree) NormRD=444485.6081561731407 SCF= 5 Eeigen=-19251.8595891352888 (Hartree) NormRD=208010.9305629942683 SCF= 6 Eeigen=-18498.9686260113303 (Hartree) NormRD=95540.4401655696420 SCF= 7 Eeigen=-18018.3490216043901 (Hartree) NormRD=45297.3710060366357 SCF= 8 Eeigen=-17930.2387421220337 (Hartree) NormRD=21342.1495659244756 SCF= 9 Eeigen=-17883.7576221060262 (Hartree) NormRD=10093.0834988930874 SCF= 10 Eeigen=-17864.3633037453255 (Hartree) NormRD=4789.6335217408068 SCF= 11 Eeigen=-17860.1597174022536 (Hartree) NormRD=2280.1534128598687 SCF= 12 Eeigen=-17862.8987285262046 (Hartree) NormRD=1088.7416788142934 SCF= 13 Eeigen=-17867.6799822595640 (Hartree) NormRD=521.3099609962702 SCF= 14 Eeigen=-17872.1183825737098 (Hartree) NormRD=250.2569797785860 SCF= 15 Eeigen=-17875.4361833488983 (Hartree) NormRD=120.4121368641594 SCF= 16 Eeigen=-17877.6526383279379 (Hartree) NormRD= 58.0545731556865 SCF= 17 Eeigen=-17879.0455819835624 (Hartree) NormRD= 28.0381154565767 SCF= 18 Eeigen=-17879.8899441869653 (Hartree) NormRD= 13.5616996102334 SCF= 19 Eeigen=-17880.3919010137033 (Hartree) NormRD= 6.5680497735773 SCF= 20 Eeigen=-17880.6865289636007 (Hartree) NormRD= 3.1847561899184 SCF= 21 Eeigen=-17880.8567672514473 (Hartree) NormRD= 1.5455889372885 SCF= 22 Eeigen=-17880.9542589291050 (Hartree) NormRD= 0.7506990550252 SCF= 23 Eeigen=-17881.0088413399426 (Hartree) NormRD= 0.3648627756044 SCF= 24 Eeigen=-17881.0381975587625 (Hartree) NormRD= 0.1774381883642 SCF= 25 Eeigen=-17881.0523402904255 (Hartree) NormRD= 0.0863345456885 SCF= 26 Eeigen=-17881.0589362510655 (Hartree) NormRD= 0.0420244576652 SCF= 27 Eeigen=-17881.0611580816731 (Hartree) NormRD= 0.0204633492626 SCF= 28 Eeigen=-17881.0612993207906 (Hartree) NormRD= 0.0099673307255 SCF= 29 Eeigen=-17881.0604635963209 (Hartree) NormRD= 0.0048560798642 SCF= 30 Eeigen=-17881.0592591934692 (Hartree) NormRD= 0.0023663423768 SCF= 31 Eeigen=-17881.0580119812403 (Hartree) NormRD= 0.0011532853810 SCF= 32 Eeigen=-17881.0568732818465 (Hartree) NormRD= 0.0005621450225 SCF= 33 Eeigen=-17881.0559052698190 (Hartree) NormRD= 0.0002740307554 SCF= 34 Eeigen=-17881.0551167541853 (Hartree) NormRD= 0.0001335913580 SCF= 35 Eeigen=-17881.0544932402554 (Hartree) NormRD= 0.0000651292221 SCF= 36 Eeigen=-17881.0540108632304 (Hartree) NormRD= 0.0000317529161 SCF= 37 Eeigen=-17881.0536439025091 (Hartree) NormRD= 0.0000154808409 SCF= 38 Eeigen=-17881.0533684581715 (Hartree) NormRD= 0.0000075474936 SCF= 39 Eeigen=-17881.0531639615183 (Hartree) NormRD= 0.0000036796220 SCF= 40 Eeigen=-17881.0530135274348 (Hartree) NormRD= 0.0000017938734 SCF= 41 Eeigen=-17881.0529037285451 (Hartree) NormRD= 0.0000008745106 SCF= 42 Eeigen=-17881.0528241331813 (Hartree) NormRD= 0.0000004263049 SCF= 43 Eeigen=-17881.0527667783899 (Hartree) NormRD= 0.0000002078045 SCF= 44 Eeigen=-17881.0527256718815 (Hartree) NormRD= 0.0000001012902 SCF= 45 Eeigen=-17881.0526963536977 (Hartree) NormRD= 0.0000000493692 SCF= 46 Eeigen=-17881.0526755364917 (Hartree) NormRD= 0.0000000240614 SCF= 47 Eeigen=-17881.0526608167020 (Hartree) NormRD= 0.0000000117263 SCF= 48 Eeigen=-17881.0526504478730 (Hartree) NormRD= 0.0000000057144 SCF= 49 Eeigen=-17881.0526431716644 (Hartree) NormRD= 0.0000000027846 SCF= 50 Eeigen=-17881.0526380833398 (Hartree) NormRD= 0.0000000013568 SCF= 51 Eeigen=-17881.0526345376566 (Hartree) NormRD= 0.0000000006611 SCF= 52 Eeigen=-17881.0526320744066 (Hartree) NormRD= 0.0000000003221 SCF= 53 Eeigen=-17881.0526309478337 (Hartree) NormRD= 0.0000000002063 SCF= 54 Eeigen=-17881.0526306586362 (Hartree) NormRD= 0.0000000001806 SCF= 55 Eeigen=-17881.0526306033098 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17881.0526305936328 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17881.0526305892126 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17881.0526305853418 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17881.0526305809653 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17881.0526305770800 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17881.0526305727108 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17881.0526305682797 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17881.0526305646781 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17881.0526305605854 (Hartree) NormRD= 0.0000000001722 SCF= 65 Eeigen=-17881.0526305562344 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.9348687299243 n= 2 l= 0 -798.1190839954634 n= 2 l= 1 -680.0597005667012 n= 3 l= 0 -202.6062414986145 n= 3 l= 1 -169.2621730176546 n= 3 l= 2 -135.5842643891346 n= 4 l= 0 -51.8662326772764 n= 4 l= 1 -40.7271483931855 n= 4 l= 2 -28.0243983963159 n= 4 l= 3 -14.5617073077802 n= 5 l= 0 -11.5683277855166 n= 5 l= 1 -8.0170160701818 n= 5 l= 2 -3.8679881403130 n= 5 l= 3 -0.1566118725018 n= 6 l= 0 -1.7536111044738 n= 6 l= 1 -0.8870845888994 n= 6 l= 2 -0.0837829882099 n= 7 l= 0 -0.1482605545930 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17881.0526305562344 Ekin = 32681.0876292341854 EHart = 10697.8809678250982 Exc = -466.3529449777871 Eec = -71338.5368293197243 Etot = Ekin + EHart + Exc + Eec Etot = -28425.9211772382296 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.75266160908761 l mu 0 1 -0.15148064434011 l mu 0 2 0.14625353113132 l mu 0 3 0.57392040941155 l mu 0 4 1.16731386157692 l mu 1 0 -0.88543533877029 l mu 1 1 -0.01993964793676 l mu 1 2 0.27883567864180 l mu 1 3 0.75040534584993 l mu 1 4 1.38353276922697 l mu 2 0 -0.08286163167538 l mu 2 1 0.16000188925608 l mu 2 2 0.52742228756261 l mu 2 3 1.05289457231522 l mu 2 4 1.72209703691537 l mu 3 0 -0.15325466822183 l mu 3 1 0.18932560454210 l mu 3 2 0.50154803982468 l mu 3 3 0.95538270379998 l mu 3 4 1.55397461545124 l mu 4 0 0.32220123629284 l mu 4 1 0.69342849730783 l mu 4 2 1.17322187795109 l mu 4 3 1.76938534048450 l mu 4 4 2.49849359565138 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5