*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni4.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 15000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-889.9525431700588 (Hartree) NormRD=3289.9220314357995 SCF= 2 Eeigen=-881.6779973171039 (Hartree) NormRD=3286.2390031156442 SCF= 3 Eeigen=-988.0029936712513 (Hartree) NormRD=480.0813793304607 SCF= 4 Eeigen=-976.5251106153406 (Hartree) NormRD= 75.0817052957416 SCF= 5 Eeigen=-988.0004729997821 (Hartree) NormRD= 11.5144652811824 SCF= 6 Eeigen=-986.3901954234685 (Hartree) NormRD= 1.8386238717254 SCF= 7 Eeigen=-987.8489544528637 (Hartree) NormRD= 0.4299064209162 SCF= 8 Eeigen=-987.5788794200967 (Hartree) NormRD= 0.0814204008125 SCF= 9 Eeigen=-987.8139388337742 (Hartree) NormRD= 0.0208582204085 SCF= 10 Eeigen=-987.7608474766392 (Hartree) NormRD= 0.0021416972820 SCF= 11 Eeigen=-987.7964488557491 (Hartree) NormRD= 0.0038388463203 SCF= 12 Eeigen=-987.7866094380918 (Hartree) NormRD= 0.0023665852156 SCF= 13 Eeigen=-987.7692186736436 (Hartree) NormRD= 0.0077417077724 SCF= 14 Eeigen=-987.7710251689394 (Hartree) NormRD= 0.0007635633376 SCF= 15 Eeigen=-987.7746785893182 (Hartree) NormRD= 0.0005575187592 SCF= 16 Eeigen=-987.7859454507092 (Hartree) NormRD= 0.0001183688903 SCF= 17 Eeigen=-987.7908429532279 (Hartree) NormRD= 0.0035835606970 SCF= 18 Eeigen=-987.7906410210404 (Hartree) NormRD= 0.0000140988226 SCF= 19 Eeigen=-987.7907100012679 (Hartree) NormRD= 0.0000135609840 SCF= 20 Eeigen=-987.7921793672668 (Hartree) NormRD= 0.0000033661626 SCF= 21 Eeigen=-987.7888835252501 (Hartree) NormRD= 0.0033112780086 SCF= 22 Eeigen=-987.7888807569070 (Hartree) NormRD= 0.0124110779733 SCF= 23 Eeigen=-987.7889130148164 (Hartree) NormRD= 0.0032268748211 SCF= 24 Eeigen=-987.7888808217754 (Hartree) NormRD= 0.0032992164501 SCF= 25 Eeigen=-987.7888780105478 (Hartree) NormRD= 0.0000006334013 SCF= 26 Eeigen=-987.7888891175066 (Hartree) NormRD= 0.3684082114281 SCF= 27 Eeigen=-987.7887030654783 (Hartree) NormRD= 0.3928488190487 SCF= 28 Eeigen=-987.7885316658044 (Hartree) NormRD= 0.4140075828052 SCF= 29 Eeigen=-987.7883269121573 (Hartree) NormRD= 0.4131800742032 SCF= 30 Eeigen=-987.6834395692554 (Hartree) NormRD= 0.1661719312215 SCF= 31 Eeigen=-987.6134801048896 (Hartree) NormRD= 0.0367113569605 SCF= 32 Eeigen=-987.5912568913442 (Hartree) NormRD= 0.0058771348352 SCF= 33 Eeigen=-987.5783333063437 (Hartree) NormRD= 0.0020811667814 SCF= 34 Eeigen=-987.5632677604785 (Hartree) NormRD= 0.0003330598907 SCF= 35 Eeigen=-987.5564359839810 (Hartree) NormRD= 0.0000533020177 SCF= 36 Eeigen=-987.5534398231523 (Hartree) NormRD= 0.0035226228339 SCF= 37 Eeigen=-987.5537288120489 (Hartree) NormRD= 0.0034599034602 SCF= 38 Eeigen=-987.5697515336002 (Hartree) NormRD= 0.0067433529036 SCF= 39 Eeigen=-987.5700117543313 (Hartree) NormRD= 0.0016956753731 SCF= 40 Eeigen=-987.5655319350799 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -320.4100180870732 n= 2 l= 0 -40.5163615920003 n= 2 l= 1 -37.2859132792464 n= 3 l= 0 -5.0608288138637 n= 3 l= 1 -3.7515686620295 n= 3 l= 2 -1.1212464237960 n= 4 l= 0 -0.3449934710914 n= 4 l= 1 -0.0512584400904 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -987.5655319350799 Ekin = 244.4550962220857 EHart = 555.2345509705452 Exc = -47.9050774765952 Eec = -2279.1587457120586 Etot = Ekin + EHart + Exc + Eec Etot = -1527.3741759960228 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.34468066578670 l mu 0 1 0.75539135262626 l mu 0 2 2.13030323265574 l mu 0 3 3.93157592146152 l mu 0 4 6.28034234145436 l mu 1 0 -3.74712051337580 l mu 1 1 0.04757166974209 l mu 1 2 1.23525116538484 l mu 1 3 3.09164053234728 l mu 1 4 5.45467101519440 l mu 2 0 -1.11436749982849 l mu 2 1 0.48375739014731 l mu 2 2 1.76882505677131 l mu 2 3 3.80962626743854 l mu 2 4 6.47249181373262 l mu 3 0 0.90801280826492 l mu 3 1 2.23919495910373 l mu 3 2 4.13729192957791 l mu 3 3 6.39375049017302 l mu 3 4 9.19258183497062 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5