*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb6.5 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 2.140 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 6.50000 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=-4414.2799908757097 (Hartree) NormRD=30345.0355321855131 SCF= 2 Eeigen=-4411.9668647417311 (Hartree) NormRD=30315.9605415369333 SCF= 3 Eeigen=-4541.6208891943088 (Hartree) NormRD=10266.3285205906177 SCF= 4 Eeigen=-4410.5503513576514 (Hartree) NormRD=3509.8862807015880 SCF= 5 Eeigen=-4128.4687473236072 (Hartree) NormRD=1047.1376870477793 SCF= 6 Eeigen=-4055.6518910477653 (Hartree) NormRD=432.4134612692949 SCF= 7 Eeigen=-3993.9245279192405 (Hartree) NormRD=144.7924670468659 SCF= 8 Eeigen=-3968.4329158663145 (Hartree) NormRD= 49.7114770691313 SCF= 9 Eeigen=-3952.4867923181223 (Hartree) NormRD= 18.3310720684185 SCF= 10 Eeigen=-3945.6824242049165 (Hartree) NormRD= 6.3658176189262 SCF= 11 Eeigen=-3942.5190312305422 (Hartree) NormRD= 2.2203529362293 SCF= 12 Eeigen=-3940.9155604865546 (Hartree) NormRD= 0.7765045789519 SCF= 13 Eeigen=-3940.0725204528417 (Hartree) NormRD= 0.2721081145171 SCF= 14 Eeigen=-3939.6214166829559 (Hartree) NormRD= 0.0955184326993 SCF= 15 Eeigen=-3939.3753181059024 (Hartree) NormRD= 0.0335770099598 SCF= 16 Eeigen=-3939.2401601279016 (Hartree) NormRD= 0.0118303786345 SCF= 17 Eeigen=-3939.1649988562822 (Hartree) NormRD= 0.0041689368573 SCF= 18 Eeigen=-3939.1226704457276 (Hartree) NormRD= 0.0014707302422 SCF= 19 Eeigen=-3939.0986373990172 (Hartree) NormRD= 0.0005193812261 SCF= 20 Eeigen=-3939.0848895830732 (Hartree) NormRD= 0.0001835906664 SCF= 21 Eeigen=-3939.0769692679701 (Hartree) NormRD= 0.0000649519731 SCF= 22 Eeigen=-3939.0723781827842 (Hartree) NormRD= 0.0000229973713 SCF= 23 Eeigen=-3939.0697029139924 (Hartree) NormRD= 0.0000081484584 SCF= 24 Eeigen=-3939.0681370816937 (Hartree) NormRD= 0.0000028890321 SCF= 25 Eeigen=-3939.0672172059062 (Hartree) NormRD= 0.0000010248928 SCF= 26 Eeigen=-3939.0666751614331 (Hartree) NormRD= 0.0000003637682 SCF= 27 Eeigen=-3939.0663549673118 (Hartree) NormRD= 0.0000001291707 SCF= 28 Eeigen=-3939.0661654499090 (Hartree) NormRD= 0.0000000458851 SCF= 29 Eeigen=-3939.0660531038429 (Hartree) NormRD= 0.0000000163051 SCF= 30 Eeigen=-3939.0659864257591 (Hartree) NormRD= 0.0000000057956 SCF= 31 Eeigen=-3939.0659468168396 (Hartree) NormRD= 0.0000000020605 SCF= 32 Eeigen=-3939.0659232730095 (Hartree) NormRD= 0.0000000007327 SCF= 33 Eeigen=-3939.0659092725218 (Hartree) NormRD= 0.0000000002606 SCF= 34 Eeigen=-3939.0659031707228 (Hartree) NormRD= 0.0000000001293 SCF= 35 Eeigen=-3939.0659020526350 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3939.0659019192831 (Hartree) NormRD= 0.0000000001079 SCF= 37 Eeigen=-3939.0659019047521 (Hartree) NormRD= 0.0000000001077 SCF= 38 Eeigen=-3939.0659018913907 (Hartree) NormRD= 0.0000000001075 SCF= 39 Eeigen=-3939.0659018780548 (Hartree) NormRD= 0.0000000001072 SCF= 40 Eeigen=-3939.0659018647202 (Hartree) NormRD= 0.0000000001070 SCF= 41 Eeigen=-3939.0659018514134 (Hartree) NormRD= 0.0000000001068 SCF= 42 Eeigen=-3939.0659018380884 (Hartree) NormRD= 0.0000000001066 SCF= 43 Eeigen=-3939.0659018247984 (Hartree) NormRD= 0.0000000001064 SCF= 44 Eeigen=-3939.0659018115489 (Hartree) NormRD= 0.0000000001062 SCF= 45 Eeigen=-3939.0659017982712 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.6746360261709 n= 2 l= 0 -169.0981957368218 n= 2 l= 1 -152.0716089920682 n= 3 l= 0 -33.0927034758934 n= 3 l= 1 -27.5728497839831 n= 3 l= 2 -18.9036916485593 n= 4 l= 0 -5.4043916770170 n= 4 l= 1 -3.7108812730404 n= 4 l= 2 -1.1992974313988 n= 5 l= 0 -0.4507403375512 n= 5 l= 1 -0.1542120657441 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3939.0659017982712 Ekin = 6781.1305281720452 EHart = 2591.6636252275216 Exc = -164.9416495700447 Eec = -15684.7709385632515 Etot = Ekin + EHart + Exc + Eec Etot = -6476.9184347337296 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.44968992326632 l mu 0 1 0.18532599253058 l mu 0 2 0.92071594166869 l mu 0 3 1.95192786649665 l mu 0 4 3.19917627170693 l mu 1 0 -0.15282986349370 l mu 1 1 0.35311072285503 l mu 1 2 1.12323642898133 l mu 1 3 2.13193007634556 l mu 1 4 3.30985125866593 l mu 2 0 -1.19361222467617 l mu 2 1 0.17853392177766 l mu 2 2 0.71578758083999 l mu 2 3 1.58058253207105 l mu 2 4 2.74422486306141 l mu 3 0 0.39557283238372 l mu 3 1 0.86663271233976 l mu 3 2 1.47750962857354 l mu 3 3 2.36565424497920 l mu 3 4 3.56988106286491 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5