*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4617.7812248259916 (Hartree) NormRD=33007.3927623383497 SCF= 2 Eeigen=-4615.3993514398535 (Hartree) NormRD=32974.8060436984160 SCF= 3 Eeigen=-4756.2861582736314 (Hartree) NormRD=11136.4213456988891 SCF= 4 Eeigen=-4615.0212520788982 (Hartree) NormRD=3801.1154619106587 SCF= 5 Eeigen=-4291.6741161840582 (Hartree) NormRD=1144.7616183827388 SCF= 6 Eeigen=-4252.0405263715256 (Hartree) NormRD=457.6918530803583 SCF= 7 Eeigen=-4186.0066754147183 (Hartree) NormRD=157.2796895021670 SCF= 8 Eeigen=-4162.3149976967416 (Hartree) NormRD= 54.5321361124754 SCF= 9 Eeigen=-4152.0319410700231 (Hartree) NormRD= 18.9783908665579 SCF= 10 Eeigen=-4147.1153730478518 (Hartree) NormRD= 6.6206818895388 SCF= 11 Eeigen=-4144.6396095627351 (Hartree) NormRD= 2.3138775201855 SCF= 12 Eeigen=-4143.3470274514766 (Hartree) NormRD= 0.8100105178982 SCF= 13 Eeigen=-4142.6536101471256 (Hartree) NormRD= 0.2840337809102 SCF= 14 Eeigen=-4142.2750649893114 (Hartree) NormRD= 0.0997146311394 SCF= 15 Eeigen=-4142.0647239226155 (Hartree) NormRD= 0.0350496544460 SCF= 16 Eeigen=-4141.9464231080765 (Hartree) NormRD= 0.0123353464278 SCF= 17 Eeigen=-4141.8793883729486 (Hartree) NormRD= 0.0043463373269 SCF= 18 Eeigen=-4141.8410977506619 (Hartree) NormRD= 0.0015330990355 SCF= 19 Eeigen=-4141.8190589685182 (Hartree) NormRD= 0.0005413290379 SCF= 20 Eeigen=-4141.8062941578683 (Hartree) NormRD= 0.0001913221555 SCF= 21 Eeigen=-4141.7988614999704 (Hartree) NormRD= 0.0000676783497 SCF= 22 Eeigen=-4141.7945143233183 (Hartree) NormRD= 0.0000239597486 SCF= 23 Eeigen=-4141.7919623552534 (Hartree) NormRD= 0.0000084884900 SCF= 24 Eeigen=-4141.7904597105680 (Hartree) NormRD= 0.0000030092809 SCF= 25 Eeigen=-4141.7895727705209 (Hartree) NormRD= 0.0000010674528 SCF= 26 Eeigen=-4141.7890482449129 (Hartree) NormRD= 0.0000003788431 SCF= 27 Eeigen=-4141.7887375868750 (Hartree) NormRD= 0.0000001345140 SCF= 28 Eeigen=-4141.7885533912422 (Hartree) NormRD= 0.0000000477802 SCF= 29 Eeigen=-4141.7884440914067 (Hartree) NormRD= 0.0000000169776 SCF= 30 Eeigen=-4141.7883791999257 (Hartree) NormRD= 0.0000000060344 SCF= 31 Eeigen=-4141.7883406621404 (Hartree) NormRD= 0.0000000021453 SCF= 32 Eeigen=-4141.7883177726799 (Hartree) NormRD= 0.0000000007629 SCF= 33 Eeigen=-4141.7883041780860 (Hartree) NormRD= 0.0000000002713 SCF= 34 Eeigen=-4141.7882980196364 (Hartree) NormRD= 0.0000000001300 SCF= 35 Eeigen=-4141.7882968667236 (Hartree) NormRD= 0.0000000001092 SCF= 36 Eeigen=-4141.7882967294936 (Hartree) NormRD= 0.0000000001068 SCF= 37 Eeigen=-4141.7882967146634 (Hartree) NormRD= 0.0000000001065 SCF= 38 Eeigen=-4141.7882967020687 (Hartree) NormRD= 0.0000000001063 SCF= 39 Eeigen=-4141.7882966894904 (Hartree) NormRD= 0.0000000001061 SCF= 40 Eeigen=-4141.7882966769084 (Hartree) NormRD= 0.0000000001059 SCF= 41 Eeigen=-4141.7882966643574 (Hartree) NormRD= 0.0000000001057 SCF= 42 Eeigen=-4141.7882966518073 (Hartree) NormRD= 0.0000000001055 SCF= 43 Eeigen=-4141.7882966392772 (Hartree) NormRD= 0.0000000001053 SCF= 44 Eeigen=-4141.7882966267352 (Hartree) NormRD= 0.0000000001051 SCF= 45 Eeigen=-4141.7882966142461 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1159.1005665156858 n= 2 l= 0 -177.8665257724411 n= 2 l= 1 -159.9604259868386 n= 3 l= 0 -35.3584230528936 n= 3 l= 1 -29.5693912212903 n= 3 l= 2 -20.5525649863770 n= 4 l= 0 -5.9983460646203 n= 4 l= 1 -4.2011509768339 n= 4 l= 2 -1.5248571020738 n= 5 l= 0 -0.5535021519290 n= 5 l= 1 -0.2183848762056 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4141.7882966142461 Ekin = 7121.4117542455433 EHart = 2703.4321866770129 Exc = -170.1951175175497 Eec = -16444.3327316285067 Etot = Ekin + EHart + Exc + Eec Etot = -6789.6839082235001 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.55242610911840 l mu 0 1 0.07369593130155 l mu 0 2 0.57516082120618 l mu 0 3 1.31949296286932 l mu 0 4 2.26599103517108 l mu 1 0 -0.21700865841378 l mu 1 1 0.19630318241121 l mu 1 2 0.74036345569738 l mu 1 3 1.50734281370011 l mu 1 4 2.45785732198727 l mu 2 0 -1.51871305449646 l mu 2 1 0.11560041003347 l mu 2 2 0.47837665600139 l mu 2 3 1.08797166333306 l mu 2 4 1.92474024660804 l mu 3 0 0.30476983174309 l mu 3 1 0.65952199655818 l mu 3 2 1.10169426565500 l mu 3 3 1.73734437009230 l mu 3 4 2.60591149104365 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5