*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb5.5 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 2.015 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 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=-4414.2142012980548 (Hartree) NormRD=30345.3922908838103 SCF= 2 Eeigen=-4411.9012245203648 (Hartree) NormRD=30316.2981418322561 SCF= 3 Eeigen=-4541.5561874560117 (Hartree) NormRD=10265.9763125656755 SCF= 4 Eeigen=-4410.4520510603952 (Hartree) NormRD=3509.6025035653443 SCF= 5 Eeigen=-4128.2254769418969 (Hartree) NormRD=1047.3067320737614 SCF= 6 Eeigen=-4055.2286820610707 (Hartree) NormRD=432.1601287152190 SCF= 7 Eeigen=-3993.5496150945878 (Hartree) NormRD=144.7160618195779 SCF= 8 Eeigen=-3967.8440883694607 (Hartree) NormRD= 49.5196828566876 SCF= 9 Eeigen=-3951.1794735393432 (Hartree) NormRD= 18.3673533722051 SCF= 10 Eeigen=-3943.9005780806142 (Hartree) NormRD= 6.3769712140384 SCF= 11 Eeigen=-3940.4315346959738 (Hartree) NormRD= 2.2237901337351 SCF= 12 Eeigen=-3938.6331815995768 (Hartree) NormRD= 0.7776365031907 SCF= 13 Eeigen=-3937.6689013632108 (Hartree) NormRD= 0.2725404151453 SCF= 14 Eeigen=-3937.1428908373682 (Hartree) NormRD= 0.0956615708242 SCF= 15 Eeigen=-3936.8518190007976 (Hartree) NormRD= 0.0336244272767 SCF= 16 Eeigen=-3936.6892042691834 (Hartree) NormRD= 0.0118341847415 SCF= 17 Eeigen=-3936.5975420264872 (Hartree) NormRD= 0.0041700207154 SCF= 18 Eeigen=-3936.5457424449014 (Hartree) NormRD= 0.0014709470040 SCF= 19 Eeigen=-3936.5157687652618 (Hartree) NormRD= 0.0005194216663 SCF= 20 Eeigen=-3936.4985462033451 (Hartree) NormRD= 0.0001835907738 SCF= 21 Eeigen=-3936.4885847261621 (Hartree) NormRD= 0.0000649464502 SCF= 22 Eeigen=-3936.4827885443265 (Hartree) NormRD= 0.0000229932827 SCF= 23 Eeigen=-3936.4794019208844 (Hartree) NormRD= 0.0000081462043 SCF= 24 Eeigen=-3936.4774160207780 (Hartree) NormRD= 0.0000028879329 SCF= 25 Eeigen=-3936.4762479147862 (Hartree) NormRD= 0.0000010243925 SCF= 26 Eeigen=-3936.4755590518048 (Hartree) NormRD= 0.0000003635505 SCF= 27 Eeigen=-3936.4751519291885 (Hartree) NormRD= 0.0000001290763 SCF= 28 Eeigen=-3936.4749059047358 (Hartree) NormRD= 0.0000000458471 SCF= 29 Eeigen=-3936.4747663001663 (Hartree) NormRD= 0.0000000162901 SCF= 30 Eeigen=-3936.4746823364962 (Hartree) NormRD= 0.0000000057897 SCF= 31 Eeigen=-3936.4746322751462 (Hartree) NormRD= 0.0000000020582 SCF= 32 Eeigen=-3936.4746024718024 (Hartree) NormRD= 0.0000000007318 SCF= 33 Eeigen=-3936.4745847279000 (Hartree) NormRD= 0.0000000002603 SCF= 34 Eeigen=-3936.4745769944620 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-3936.4745755772565 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3936.4745754082569 (Hartree) NormRD= 0.0000000001079 SCF= 37 Eeigen=-3936.4745753898251 (Hartree) NormRD= 0.0000000001077 SCF= 38 Eeigen=-3936.4745753728512 (Hartree) NormRD= 0.0000000001075 SCF= 39 Eeigen=-3936.4745753558909 (Hartree) NormRD= 0.0000000001073 SCF= 40 Eeigen=-3936.4745753389511 (Hartree) NormRD= 0.0000000001070 SCF= 41 Eeigen=-3936.4745753220100 (Hartree) NormRD= 0.0000000001068 SCF= 42 Eeigen=-3936.4745753050993 (Hartree) NormRD= 0.0000000001066 SCF= 43 Eeigen=-3936.4745752882168 (Hartree) NormRD= 0.0000000001064 SCF= 44 Eeigen=-3936.4745752713320 (Hartree) NormRD= 0.0000000001062 SCF= 45 Eeigen=-3936.4745752544654 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.6129887072379 n= 2 l= 0 -169.0445482320869 n= 2 l= 1 -152.0182350746295 n= 3 l= 0 -33.0411232269842 n= 3 l= 1 -27.5206645854125 n= 3 l= 2 -18.8525175732623 n= 4 l= 0 -5.3542283564088 n= 4 l= 1 -3.6606754458390 n= 4 l= 2 -1.1503711869770 n= 5 l= 0 -0.4118484086407 n= 5 l= 1 -0.1062543846893 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3936.4745752544654 Ekin = 6781.5176189831682 EHart = 2594.1375226942446 Exc = -165.0055833260822 Eec = -15687.4315063032263 Etot = Ekin + EHart + Exc + Eec Etot = -6476.7819479518957 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.41078201787528 l mu 0 1 0.38865360607423 l mu 0 2 1.48786349327599 l mu 0 3 2.93088911168673 l mu 0 4 4.57191202041890 l mu 1 0 -0.10459065209692 l mu 1 1 0.61804083938474 l mu 1 2 1.72527080758028 l mu 1 3 3.07460893773577 l mu 1 4 4.71477149298432 l mu 2 0 -1.14476630652258 l mu 2 1 0.28863157701990 l mu 2 2 1.10111478268603 l mu 2 3 2.37202501134542 l mu 2 4 4.05933171629958 l mu 3 0 0.54318941167196 l mu 3 1 1.14844072632112 l mu 3 2 2.01676130482433 l mu 3 3 3.33644951817622 l mu 3 4 5.10948920079022 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5