*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-22606.3242828385046 (Hartree) NormRD=410825.0120858506998 SCF= 2 Eeigen=-18318.1526895476527 (Hartree) NormRD=423057.4662384234834 SCF= 3 Eeigen=-17296.9634577246179 (Hartree) NormRD=390786.6906652704929 SCF= 4 Eeigen=-17310.1270318892821 (Hartree) NormRD=380164.2483389091794 SCF= 5 Eeigen=-17817.0152825875666 (Hartree) NormRD=177225.8429942230578 SCF= 6 Eeigen=-17272.5336309457562 (Hartree) NormRD=81831.5017879667284 SCF= 7 Eeigen=-16873.2586204581712 (Hartree) NormRD=38468.6115089410305 SCF= 8 Eeigen=-16631.3881538562746 (Hartree) NormRD=18190.8357745021385 SCF= 9 Eeigen=-16506.4709997189639 (Hartree) NormRD=8617.3380904248879 SCF= 10 Eeigen=-16448.1765034896962 (Hartree) NormRD=4090.4721204815528 SCF= 11 Eeigen=-16424.7311074476238 (Hartree) NormRD=1946.0165886621212 SCF= 12 Eeigen=-16417.8732048596830 (Hartree) NormRD=928.0137978035425 SCF= 13 Eeigen=-16417.9964145825979 (Hartree) NormRD=443.6302115568772 SCF= 14 Eeigen=-16420.4642035461875 (Hartree) NormRD=212.5820318564445 SCF= 15 Eeigen=-16423.2528599158359 (Hartree) NormRD=102.0986916005215 SCF= 16 Eeigen=-16425.6148909356161 (Hartree) NormRD= 49.1379957754127 SCF= 17 Eeigen=-16427.3788008057127 (Hartree) NormRD= 23.6947569956813 SCF= 18 Eeigen=-16428.6033437197984 (Hartree) NormRD= 11.4447414483279 SCF= 19 Eeigen=-16429.4149423435410 (Hartree) NormRD= 5.5360941970153 SCF= 20 Eeigen=-16429.9354616660021 (Hartree) NormRD= 2.6813708300767 SCF= 21 Eeigen=-16430.2612721823753 (Hartree) NormRD= 1.3001524356255 SCF= 22 Eeigen=-16430.4612481177683 (Hartree) NormRD= 0.6310265788908 SCF= 23 Eeigen=-16430.5818101077821 (Hartree) NormRD= 0.3065192373668 SCF= 24 Eeigen=-16430.6529375626305 (Hartree) NormRD= 0.1489941340919 SCF= 25 Eeigen=-16430.6943104885831 (Hartree) NormRD= 0.0725032524259 SCF= 26 Eeigen=-16430.7179776216326 (Hartree) NormRD= 0.0352806718144 SCF= 27 Eeigen=-16430.7309549005840 (Hartree) NormRD= 0.0171750065631 SCF= 28 Eeigen=-16430.7378057465030 (Hartree) NormRD= 0.0083638491105 SCF= 29 Eeigen=-16430.7410803902494 (Hartree) NormRD= 0.0040741584885 SCF= 30 Eeigen=-16430.7424136829468 (Hartree) NormRD= 0.0019850377679 SCF= 31 Eeigen=-16430.7427345698816 (Hartree) NormRD= 0.0009673390739 SCF= 32 Eeigen=-16430.7425666515337 (Hartree) NormRD= 0.0004714660138 SCF= 33 Eeigen=-16430.7421984480825 (Hartree) NormRD= 0.0002298099689 SCF= 34 Eeigen=-16430.7417808955361 (Hartree) NormRD= 0.0001120266106 SCF= 35 Eeigen=-16430.7413748637809 (Hartree) NormRD= 0.0000546130633 SCF= 36 Eeigen=-16430.7410295699774 (Hartree) NormRD= 0.0000266247832 SCF= 37 Eeigen=-16430.7407483606403 (Hartree) NormRD= 0.0000129802167 SCF= 38 Eeigen=-16430.7405263192013 (Hartree) NormRD= 0.0000063281609 SCF= 39 Eeigen=-16430.7403549936644 (Hartree) NormRD= 0.0000030850860 SCF= 40 Eeigen=-16430.7402251321437 (Hartree) NormRD= 0.0000015039963 SCF= 41 Eeigen=-16430.7401280800877 (Hartree) NormRD= 0.0000007331827 SCF= 42 Eeigen=-16430.7400563778174 (Hartree) NormRD= 0.0000003574072 SCF= 43 Eeigen=-16430.7400159902900 (Hartree) NormRD= 0.0000001742199 SCF= 44 Eeigen=-16430.7399708630073 (Hartree) NormRD= 0.0000000849172 SCF= 45 Eeigen=-16430.7399406424374 (Hartree) NormRD= 0.0000000413881 SCF= 46 Eeigen=-16430.7399198388302 (Hartree) NormRD= 0.0000000201713 SCF= 47 Eeigen=-16430.7399053271256 (Hartree) NormRD= 0.0000000098304 SCF= 48 Eeigen=-16430.7398951520518 (Hartree) NormRD= 0.0000000047905 SCF= 49 Eeigen=-16430.7398880136025 (Hartree) NormRD= 0.0000000023344 SCF= 50 Eeigen=-16430.7398830118327 (Hartree) NormRD= 0.0000000011374 SCF= 51 Eeigen=-16430.7398795167319 (Hartree) NormRD= 0.0000000005542 SCF= 52 Eeigen=-16430.7398770822692 (Hartree) NormRD= 0.0000000002700 SCF= 53 Eeigen=-16430.7398761454970 (Hartree) NormRD= 0.0000000001872 SCF= 54 Eeigen=-16430.7398759357638 (Hartree) NormRD= 0.0000000001706 SCF= 55 Eeigen=-16430.7398758980671 (Hartree) NormRD= 0.0000000001678 SCF= 56 Eeigen=-16430.7398758919699 (Hartree) NormRD= 0.0000000001673 SCF= 57 Eeigen=-16430.7398758875861 (Hartree) NormRD= 0.0000000001670 SCF= 58 Eeigen=-16430.7398758829004 (Hartree) NormRD= 0.0000000001666 SCF= 59 Eeigen=-16430.7398758785203 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16430.7398758740892 (Hartree) NormRD= 0.0000000001659 SCF= 61 Eeigen=-16430.7398758696909 (Hartree) NormRD= 0.0000000001656 SCF= 62 Eeigen=-16430.7398758655836 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16430.7398758611598 (Hartree) NormRD= 0.0000000001649 SCF= 64 Eeigen=-16430.7398758567651 (Hartree) NormRD= 0.0000000001646 SCF= 65 Eeigen=-16430.7398758527561 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.5064488505686 n= 2 l= 0 -730.7349424480738 n= 2 l= 1 -627.0817303803196 n= 3 l= 0 -183.4002371048163 n= 3 l= 1 -153.8949283615535 n= 3 l= 2 -123.0691840365289 n= 4 l= 0 -45.9984594101177 n= 4 l= 1 -36.1410457733872 n= 4 l= 2 -24.5578086357706 n= 4 l= 3 -12.0937214713450 n= 5 l= 0 -10.1138158613992 n= 5 l= 1 -7.0372706464850 n= 5 l= 2 -3.3683946464637 n= 6 l= 0 -1.6341806619962 n= 6 l= 1 -0.8689556916725 n= 6 l= 2 -0.1188085911773 n= 7 l= 0 -0.1582655447418 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16430.7398758527561 Ekin = 29836.8362438095974 EHart = 9888.1969301503304 Exc = -439.8609854038020 Eec = -65459.8276589696252 Etot = Ekin + EHart + Exc + Eec Etot = -26174.6554704134978 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.63294728803936 l mu 0 1 -0.16031218499976 l mu 0 2 0.09605590832292 l mu 0 3 0.43295008670417 l mu 0 4 0.90774630722467 l mu 1 0 -0.86708703736101 l mu 1 1 -0.03792209619742 l mu 1 2 0.19937069430256 l mu 1 3 0.57103433453860 l mu 1 4 1.07495228235634 l mu 2 0 -3.36001763504406 l mu 2 1 -0.12059032116295 l mu 2 2 0.10963515949773 l mu 2 3 0.39828167098812 l mu 2 4 0.81995293903657 l mu 3 0 -0.14529779503387 l mu 3 1 0.14812437010831 l mu 3 2 0.39499149633115 l mu 3 3 0.75847392195658 l mu 3 4 1.23777092054340 l mu 4 0 0.25728965317391 l mu 4 1 0.54916996112124 l mu 4 2 0.92765029985656 l mu 4 3 1.39552735827772 l mu 4 4 1.96544251601903 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5