*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-4414.3100351337653 (Hartree) NormRD=30344.8891602563308 SCF= 2 Eeigen=-4411.9968482518270 (Hartree) NormRD=30315.7937921490520 SCF= 3 Eeigen=-4541.6503357438605 (Hartree) NormRD=10266.6094626092145 SCF= 4 Eeigen=-4410.7013943298898 (Hartree) NormRD=3509.7825052349076 SCF= 5 Eeigen=-4128.6897335920403 (Hartree) NormRD=1046.9711114158233 SCF= 6 Eeigen=-4055.6756834573621 (Hartree) NormRD=432.3680143428843 SCF= 7 Eeigen=-3992.8054622690515 (Hartree) NormRD=146.3448198535488 SCF= 8 Eeigen=-3965.5047306472511 (Hartree) NormRD= 51.2362293168005 SCF= 9 Eeigen=-3951.6763784980044 (Hartree) NormRD= 17.7018356553465 SCF= 10 Eeigen=-3945.7598578142779 (Hartree) NormRD= 6.1528206336861 SCF= 11 Eeigen=-3942.8878565708765 (Hartree) NormRD= 2.1458885705129 SCF= 12 Eeigen=-3941.4209228645323 (Hartree) NormRD= 0.7501277827860 SCF= 13 Eeigen=-3940.6510014237942 (Hartree) NormRD= 0.2627229236836 SCF= 14 Eeigen=-3940.2396019658713 (Hartree) NormRD= 0.0921671782839 SCF= 15 Eeigen=-3940.0158915268953 (Hartree) NormRD= 0.0323789976331 SCF= 16 Eeigen=-3939.8933654267698 (Hartree) NormRD= 0.0114021365502 SCF= 17 Eeigen=-3939.8253401811467 (Hartree) NormRD= 0.0040158089584 SCF= 18 Eeigen=-3939.7870864603483 (Hartree) NormRD= 0.0014159921675 SCF= 19 Eeigen=-3939.7653769471731 (Hartree) NormRD= 0.0004998219258 SCF= 20 Eeigen=-3939.7529676589597 (Hartree) NormRD= 0.0001766044225 SCF= 21 Eeigen=-3939.7458212937768 (Hartree) NormRD= 0.0000624575665 SCF= 22 Eeigen=-3939.7416796873581 (Hartree) NormRD= 0.0000221070711 SCF= 23 Eeigen=-3939.7392665983052 (Hartree) NormRD= 0.0000078307958 SCF= 24 Eeigen=-3939.7378543295554 (Hartree) NormRD= 0.0000027757214 SCF= 25 Eeigen=-3939.7370247483382 (Hartree) NormRD= 0.0000009844850 SCF= 26 Eeigen=-3939.7365359880782 (Hartree) NormRD= 0.0000003493617 SCF= 27 Eeigen=-3939.7362473423905 (Hartree) NormRD= 0.0000001240354 SCF= 28 Eeigen=-3939.7360765610979 (Hartree) NormRD= 0.0000000440549 SCF= 29 Eeigen=-3939.7359753731439 (Hartree) NormRD= 0.0000000156529 SCF= 30 Eeigen=-3939.7359153569600 (Hartree) NormRD= 0.0000000055632 SCF= 31 Eeigen=-3939.7358797346528 (Hartree) NormRD= 0.0000000019778 SCF= 32 Eeigen=-3939.7358585814536 (Hartree) NormRD= 0.0000000007032 SCF= 33 Eeigen=-3939.7358460172445 (Hartree) NormRD= 0.0000000002501 SCF= 34 Eeigen=-3939.7358407688266 (Hartree) NormRD= 0.0000000001283 SCF= 35 Eeigen=-3939.7358398310025 (Hartree) NormRD= 0.0000000001107 SCF= 36 Eeigen=-3939.7358397193034 (Hartree) NormRD= 0.0000000001087 SCF= 37 Eeigen=-3939.7358397070616 (Hartree) NormRD= 0.0000000001085 SCF= 38 Eeigen=-3939.7358396947902 (Hartree) NormRD= 0.0000000001083 SCF= 39 Eeigen=-3939.7358396825557 (Hartree) NormRD= 0.0000000001080 SCF= 40 Eeigen=-3939.7358396703248 (Hartree) NormRD= 0.0000000001078 SCF= 41 Eeigen=-3939.7358396581112 (Hartree) NormRD= 0.0000000001076 SCF= 42 Eeigen=-3939.7358396459140 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-3939.7358396337095 (Hartree) NormRD= 0.0000000001072 SCF= 44 Eeigen=-3939.7358396215427 (Hartree) NormRD= 0.0000000001070 SCF= 45 Eeigen=-3939.7358396093750 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.6919972742780 n= 2 l= 0 -169.1122686794087 n= 2 l= 1 -152.0855183596000 n= 3 l= 0 -33.1059578513363 n= 3 l= 1 -27.5863774930719 n= 3 l= 2 -18.9167623494512 n= 4 l= 0 -5.4173126446515 n= 4 l= 1 -3.7238752504255 n= 4 l= 2 -1.2119950730391 n= 5 l= 0 -0.4606572891237 n= 5 l= 1 -0.1657504294303 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3939.7358396093750 Ekin = 6781.0418233211567 EHart = 2591.0335636968994 Exc = -164.9259242748342 Eec = -15684.1124831874786 Etot = Ekin + EHart + Exc + Eec Etot = -6476.9630204442565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.45960267773409 l mu 0 1 0.12942979398847 l mu 0 2 0.74179231602476 l mu 0 3 1.61997181065738 l mu 0 4 2.70698052901695 l mu 1 0 -0.16443504520069 l mu 1 1 0.27448943833035 l mu 1 2 0.92446996799537 l mu 1 3 1.79984137196422 l mu 1 4 2.83446765825427 l mu 2 0 -1.20628006428443 l mu 2 1 0.14633613463276 l mu 2 2 0.59423283433142 l mu 2 3 1.32331175528649 l mu 2 4 2.31016698809574 l mu 3 0 0.34432187911741 l mu 3 1 0.76525822383247 l mu 3 2 1.29748537190007 l mu 3 3 2.04537493598761 l mu 3 4 3.06033321468859 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5