*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3511.0144951050465 (Hartree) NormRD=15084.0516875444064 SCF= 2 Eeigen=-2978.8099004010792 (Hartree) NormRD=14277.4759120756280 SCF= 3 Eeigen=-2960.1872475859859 (Hartree) NormRD=13871.9557821665167 SCF= 4 Eeigen=-2974.2365040688155 (Hartree) NormRD=4715.4032914973523 SCF= 5 Eeigen=-2708.2415643207223 (Hartree) NormRD=1459.1395443389135 SCF= 6 Eeigen=-2620.5333819970247 (Hartree) NormRD=499.0899455406662 SCF= 7 Eeigen=-2588.9800710350223 (Hartree) NormRD=170.9149752117736 SCF= 8 Eeigen=-2578.4579607256419 (Hartree) NormRD= 58.6989754554541 SCF= 9 Eeigen=-2574.1268165859728 (Hartree) NormRD= 20.2600161398849 SCF= 10 Eeigen=-2571.5760268587537 (Hartree) NormRD= 7.0315109990679 SCF= 11 Eeigen=-2569.8997065180642 (Hartree) NormRD= 2.4516067853018 SCF= 12 Eeigen=-2568.8150826769897 (Hartree) NormRD= 0.8578334426157 SCF= 13 Eeigen=-2568.1300351320901 (Hartree) NormRD= 0.3010753832111 SCF= 14 Eeigen=-2567.7054061990107 (Hartree) NormRD= 0.1059025292953 SCF= 15 Eeigen=-2567.4452850254265 (Hartree) NormRD= 0.0373248380608 SCF= 16 Eeigen=-2567.2869923000217 (Hartree) NormRD= 0.0131759669341 SCF= 17 Eeigen=-2567.1913524283354 (Hartree) NormRD= 0.0046575362090 SCF= 18 Eeigen=-2567.1337557297343 (Hartree) NormRD= 0.0016482419739 SCF= 19 Eeigen=-2567.0991571289478 (Hartree) NormRD= 0.0005838385048 SCF= 20 Eeigen=-2567.0784127502125 (Hartree) NormRD= 0.0002069659309 SCF= 21 Eeigen=-2567.0659927423922 (Hartree) NormRD= 0.0000734138534 SCF= 22 Eeigen=-2567.0585666320426 (Hartree) NormRD= 0.0000260541350 SCF= 23 Eeigen=-2567.0541285647946 (Hartree) NormRD= 0.0000092501575 SCF= 24 Eeigen=-2567.0514791154947 (Hartree) NormRD= 0.0000032851624 SCF= 25 Eeigen=-2567.0498985916679 (Hartree) NormRD= 0.0000011669898 SCF= 26 Eeigen=-2567.0489563609508 (Hartree) NormRD= 0.0000004146220 SCF= 27 Eeigen=-2567.0483949986874 (Hartree) NormRD= 0.0000001473293 SCF= 28 Eeigen=-2567.0480585971736 (Hartree) NormRD= 0.0000000523548 SCF= 29 Eeigen=-2567.0478617027356 (Hartree) NormRD= 0.0000000186060 SCF= 30 Eeigen=-2567.0477434329000 (Hartree) NormRD= 0.0000000066122 SCF= 31 Eeigen=-2567.0476731375807 (Hartree) NormRD= 0.0000000023498 SCF= 32 Eeigen=-2567.0476313779159 (Hartree) NormRD= 0.0000000008350 SCF= 33 Eeigen=-2567.0476065815210 (Hartree) NormRD= 0.0000000002967 SCF= 34 Eeigen=-2567.0475942924777 (Hartree) NormRD= 0.0000000001303 SCF= 35 Eeigen=-2567.0475918845968 (Hartree) NormRD= 0.0000000001055 SCF= 36 Eeigen=-2567.0475916024325 (Hartree) NormRD= 0.0000000001028 SCF= 37 Eeigen=-2567.0475915730285 (Hartree) NormRD= 0.0000000001025 SCF= 38 Eeigen=-2567.0475915515049 (Hartree) NormRD= 0.0000000001023 SCF= 39 Eeigen=-2567.0475915300126 (Hartree) NormRD= 0.0000000001021 SCF= 40 Eeigen=-2567.0475915085235 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.0889796179893 n= 2 l= 0 -109.0458464285612 n= 2 l= 1 -97.7083410530735 n= 3 l= 0 -18.7984334950648 n= 3 l= 1 -15.1004324762327 n= 3 l= 2 -8.9729887461256 n= 4 l= 0 -2.4998013326011 n= 4 l= 1 -1.4904346110683 n= 4 l= 2 -0.0980829430721 n= 5 l= 0 -0.0678357981557 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2567.0475915085235 Ekin = 4424.7072807942968 EHart = 1756.2333590900098 Exc = -124.2753709744571 Eec = -10339.4747449889837 Etot = Ekin + EHart + Exc + Eec Etot = -4282.8094760791346 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.49772742036463 l mu 0 1 -0.07132124423519 l mu 0 2 0.71820802813656 l mu 0 3 1.97318503131410 l mu 0 4 3.63719674866956 l mu 1 0 -1.48746201031040 l mu 1 1 0.12714234305918 l mu 1 2 0.96736252774155 l mu 1 3 2.27777136699717 l mu 1 4 3.99692762440605 l mu 2 0 -0.09597755467522 l mu 2 1 0.49634188236717 l mu 2 2 1.46464978076053 l mu 2 3 2.84486898537786 l mu 2 4 4.61841006224547 l mu 3 0 0.58417798627566 l mu 3 1 1.29406208583880 l mu 3 2 2.26075676683244 l mu 3 3 3.61343907543689 l mu 3 4 5.37712511015744 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5