*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br7.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< 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 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1931.1378982551219 (Hartree) NormRD=5147.7103283635233 SCF= 2 Eeigen=-1811.4696580066152 (Hartree) NormRD=5562.4234849049681 SCF= 3 Eeigen=-1811.5577325157583 (Hartree) NormRD=5550.7819421144841 SCF= 4 Eeigen=-1791.8074068500734 (Hartree) NormRD=1290.6685533353373 SCF= 5 Eeigen=-1497.8169533811740 (Hartree) NormRD=316.2819798622405 SCF= 6 Eeigen=-1515.7676594691145 (Hartree) NormRD= 69.2638919546966 SCF= 7 Eeigen=-1505.8099918181017 (Hartree) NormRD= 15.9971081616747 SCF= 8 Eeigen=-1503.4533435453361 (Hartree) NormRD= 3.7474392532080 SCF= 9 Eeigen=-1502.4545089324747 (Hartree) NormRD= 0.8877765169445 SCF= 10 Eeigen=-1501.9730952456746 (Hartree) NormRD= 0.2122057311267 SCF= 11 Eeigen=-1501.7171197295252 (Hartree) NormRD= 0.0510690748884 SCF= 12 Eeigen=-1501.5799622310403 (Hartree) NormRD= 0.0123601915636 SCF= 13 Eeigen=-1501.5075706874366 (Hartree) NormRD= 0.0030048477580 SCF= 14 Eeigen=-1501.4698290503422 (Hartree) NormRD= 0.0007329791173 SCF= 15 Eeigen=-1501.4503657312687 (Hartree) NormRD= 0.0001792497601 SCF= 16 Eeigen=-1501.4404199956307 (Hartree) NormRD= 0.0000439165612 SCF= 17 Eeigen=-1501.4353746550471 (Hartree) NormRD= 0.0000107738675 SCF= 18 Eeigen=-1501.4328306106459 (Hartree) NormRD= 0.0000026455362 SCF= 19 Eeigen=-1501.4315542762076 (Hartree) NormRD= 0.0000006500146 SCF= 20 Eeigen=-1501.4309167096912 (Hartree) NormRD= 0.0000001597727 SCF= 21 Eeigen=-1501.4305994272058 (Hartree) NormRD= 0.0000000392809 SCF= 22 Eeigen=-1501.4304420628694 (Hartree) NormRD= 0.0000000096585 SCF= 23 Eeigen=-1501.4303642516461 (Hartree) NormRD= 0.0000000023749 SCF= 24 Eeigen=-1501.4303258848925 (Hartree) NormRD= 0.0000000005840 SCF= 25 Eeigen=-1501.4303070172252 (Hartree) NormRD= 0.0000000001436 SCF= 26 Eeigen=-1501.4303016126039 (Hartree) NormRD= 0.0000000000715 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.3797595843944 n= 2 l= 0 -61.7619976601616 n= 2 l= 1 -55.7440523307646 n= 3 l= 0 -8.4048940269078 n= 3 l= 1 -6.3253557744822 n= 3 l= 2 -2.5012152551970 n= 4 l= 0 -0.7153162674697 n= 4 l= 1 -0.2955530702573 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1501.4303016126039 Ekin = 2560.4610431554570 EHart = 1100.4962817350768 Exc = -87.7664902509826 Eec = -6146.6072123884742 Etot = Ekin + EHart + Exc + Eec Etot = -2573.4163777489230 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.71394704563592 l mu 0 1 0.05296244994358 l mu 0 2 0.50333109510018 l mu 0 3 1.19090344132866 l mu 0 4 2.07372916773522 l mu 1 0 -0.29364540605400 l mu 1 1 0.16272664311097 l mu 1 2 0.65615854183290 l mu 1 3 1.38183850093074 l mu 1 4 2.31487595614739 l mu 2 0 0.13421876398007 l mu 2 1 0.44330221586544 l mu 2 2 0.99315084754961 l mu 2 3 1.77798039735696 l mu 2 4 2.78698854625074 l mu 3 0 0.35019438284272 l mu 3 1 0.80302200887902 l mu 3 2 1.43629105401699 l mu 3 3 2.27408251805637 l mu 3 4 3.33091438413513 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5