*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 11.00000 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=-17615.3125306572656 (Hartree) NormRD=286407.0753281383077 SCF= 2 Eeigen=-14828.2877363711123 (Hartree) NormRD=299865.6093131026137 SCF= 3 Eeigen=-14310.7104885958761 (Hartree) NormRD=276344.1919637820683 SCF= 4 Eeigen=-14317.4375004514568 (Hartree) NormRD=269056.7882469830802 SCF= 5 Eeigen=-14685.1112464308608 (Hartree) NormRD=126354.9373425921221 SCF= 6 Eeigen=-14139.2593512025851 (Hartree) NormRD=56454.4268479283419 SCF= 7 Eeigen=-13604.3336179824273 (Hartree) NormRD=27353.9107945188007 SCF= 8 Eeigen=-13433.2935056994302 (Hartree) NormRD=12891.4780236975766 SCF= 9 Eeigen=-13347.2448127844800 (Hartree) NormRD=6090.8229865377543 SCF= 10 Eeigen=-13309.0869826704802 (Hartree) NormRD=2885.5665236936143 SCF= 11 Eeigen=-13295.0171805068840 (Hartree) NormRD=1370.9667445066689 SCF= 12 Eeigen=-13291.5476538535986 (Hartree) NormRD=653.2604731826367 SCF= 13 Eeigen=-13291.9906219090026 (Hartree) NormRD=312.1754230373028 SCF= 14 Eeigen=-13293.4746062034847 (Hartree) NormRD=149.5889943904500 SCF= 15 Eeigen=-13294.9547609180645 (Hartree) NormRD= 71.8599832980017 SCF= 16 Eeigen=-13296.1358649304275 (Hartree) NormRD= 34.6001508118610 SCF= 17 Eeigen=-13296.9902481474892 (Hartree) NormRD= 16.6923575422332 SCF= 18 Eeigen=-13297.5724000581322 (Hartree) NormRD= 8.0676091128402 SCF= 19 Eeigen=-13297.9513300705821 (Hartree) NormRD= 3.9047774805954 SCF= 20 Eeigen=-13298.1886641304100 (Hartree) NormRD= 1.8923421292326 SCF= 21 Eeigen=-13298.3316948443116 (Hartree) NormRD= 0.9180766810486 SCF= 22 Eeigen=-13298.4149589410881 (Hartree) NormRD= 0.4458280357878 SCF= 23 Eeigen=-13298.4615491621134 (Hartree) NormRD= 0.2166639503673 SCF= 24 Eeigen=-13298.4852540661286 (Hartree) NormRD= 0.1053631961468 SCF= 25 Eeigen=-13298.4962861679141 (Hartree) NormRD= 0.0512657598173 SCF= 26 Eeigen=-13298.5002381163667 (Hartree) NormRD= 0.0249555252356 SCF= 27 Eeigen=-13298.5005291766847 (Hartree) NormRD= 0.0121523564698 SCF= 28 Eeigen=-13298.4991043902137 (Hartree) NormRD= 0.0059194883779 SCF= 29 Eeigen=-13298.4970437510256 (Hartree) NormRD= 0.0028841114357 SCF= 30 Eeigen=-13298.4949106501481 (Hartree) NormRD= 0.0014054721395 SCF= 31 Eeigen=-13298.4929708585460 (Hartree) NormRD= 0.0006850089714 SCF= 32 Eeigen=-13298.4913253836130 (Hartree) NormRD= 0.0003339015522 SCF= 33 Eeigen=-13298.4899890823490 (Hartree) NormRD= 0.0001627704631 SCF= 34 Eeigen=-13298.4889358599885 (Hartree) NormRD= 0.0000793517830 SCF= 35 Eeigen=-13298.4881237033114 (Hartree) NormRD= 0.0000386858806 SCF= 36 Eeigen=-13298.4875078093592 (Hartree) NormRD= 0.0000188605924 SCF= 37 Eeigen=-13298.4870468731533 (Hartree) NormRD= 0.0000091951514 SCF= 38 Eeigen=-13298.4867055822906 (Hartree) NormRD= 0.0000044828888 SCF= 39 Eeigen=-13298.4864551148985 (Hartree) NormRD= 0.0000021854876 SCF= 40 Eeigen=-13298.4862726752399 (Hartree) NormRD= 0.0000010654342 SCF= 41 Eeigen=-13298.4861406394630 (Hartree) NormRD= 0.0000005193858 SCF= 42 Eeigen=-13298.4860456156403 (Hartree) NormRD= 0.0000002531842 SCF= 43 Eeigen=-13298.4859775652330 (Hartree) NormRD= 0.0000001234140 SCF= 44 Eeigen=-13298.4859290450859 (Hartree) NormRD= 0.0000000601551 SCF= 45 Eeigen=-13298.4858945867436 (Hartree) NormRD= 0.0000000293197 SCF= 46 Eeigen=-13298.4858702026650 (Hartree) NormRD= 0.0000000142898 SCF= 47 Eeigen=-13298.4858530044130 (Hartree) NormRD= 0.0000000069642 SCF= 48 Eeigen=-13298.4858409113676 (Hartree) NormRD= 0.0000000033939 SCF= 49 Eeigen=-13298.4858324324341 (Hartree) NormRD= 0.0000000016538 SCF= 50 Eeigen=-13298.4858265034745 (Hartree) NormRD= 0.0000000008059 SCF= 51 Eeigen=-13298.4858223682386 (Hartree) NormRD= 0.0000000003927 SCF= 52 Eeigen=-13298.4858200496201 (Hartree) NormRD= 0.0000000002248 SCF= 53 Eeigen=-13298.4858193635955 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13298.4858192243828 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13298.4858191993571 (Hartree) NormRD= 0.0000000001747 SCF= 56 Eeigen=-13298.4858191929907 (Hartree) NormRD= 0.0000000001743 SCF= 57 Eeigen=-13298.4858191866442 (Hartree) NormRD= 0.0000000001740 SCF= 58 Eeigen=-13298.4858191803087 (Hartree) NormRD= 0.0000000001736 SCF= 59 Eeigen=-13298.4858191740132 (Hartree) NormRD= 0.0000000001733 SCF= 60 Eeigen=-13298.4858191676267 (Hartree) NormRD= 0.0000000001729 SCF= 61 Eeigen=-13298.4858191613093 (Hartree) NormRD= 0.0000000001726 SCF= 62 Eeigen=-13298.4858191550138 (Hartree) NormRD= 0.0000000001722 SCF= 63 Eeigen=-13298.4858191486728 (Hartree) NormRD= 0.0000000001719 SCF= 64 Eeigen=-13298.4858191424137 (Hartree) NormRD= 0.0000000001715 SCF= 65 Eeigen=-13298.4858191360909 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.6741181085399 n= 2 l= 0 -593.0057772105031 n= 2 l= 1 -511.7415612368364 n= 3 l= 0 -143.1571037238106 n= 3 l= 1 -119.8760552042122 n= 3 l= 2 -94.8396722434427 n= 4 l= 0 -32.7718374621799 n= 4 l= 1 -25.0977689487027 n= 4 l= 2 -15.8292670118477 n= 4 l= 3 -5.5668113494529 n= 5 l= 0 -5.7229832018700 n= 5 l= 1 -3.5412396155082 n= 5 l= 2 -1.0064160190182 n= 6 l= 0 -0.5312295994536 n= 6 l= 1 -0.1770196187978 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13298.4858191360909 Ekin = 24292.4209527300263 EHart = 8282.8167759371809 Exc = -384.2316126341137 Eec = -53646.3734796665813 Etot = Ekin + EHart + Exc + Eec Etot = -21455.3673636334861 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.52974087923461 l mu 0 1 -0.00847533402908 l mu 0 2 0.18899531712889 l mu 0 3 0.49951683504608 l mu 0 4 0.91415709090081 l mu 1 0 -3.53536368290349 l mu 1 1 -0.18620258497252 l mu 1 2 0.05957331185297 l mu 1 3 0.28293500493322 l mu 1 4 0.61902850288040 l mu 2 0 -1.00252285514907 l mu 2 1 0.05643500320389 l mu 2 2 0.21675290792654 l mu 2 3 0.48739168454930 l mu 2 4 0.86240592587977 l mu 3 0 0.14930210043425 l mu 3 1 0.33733608983225 l mu 3 2 0.58555456487538 l mu 3 3 0.89964911836661 l mu 3 4 1.30027141160698 l mu 4 0 0.24118852864312 l mu 4 1 0.50020171967398 l mu 4 2 0.83953354282610 l mu 4 3 1.25757945283417 l mu 4 4 1.75491573592166 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5