*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se7.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 7000 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 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=-1794.5975222193308 (Hartree) NormRD=4510.2574975964890 SCF= 2 Eeigen=-1694.9904198931292 (Hartree) NormRD=4943.5032090772320 SCF= 3 Eeigen=-1695.0650573239300 (Hartree) NormRD=4933.1975570900086 SCF= 4 Eeigen=-1674.7716254262978 (Hartree) NormRD=1161.3187962872191 SCF= 5 Eeigen=-1401.1483948869711 (Hartree) NormRD=195.1465560418102 SCF= 6 Eeigen=-1505.1293605396731 (Hartree) NormRD= 65.0757303611212 SCF= 7 Eeigen=-1377.6686746647099 (Hartree) NormRD= 6.7576165449619 SCF= 8 Eeigen=-1405.9188200219608 (Hartree) NormRD= 0.8069638027141 SCF= 9 Eeigen=-1395.1327516418060 (Hartree) NormRD= 0.1304938920426 SCF= 10 Eeigen=-1398.7728039082722 (Hartree) NormRD= 0.0174248825129 SCF= 11 Eeigen=-1397.2608494225244 (Hartree) NormRD= 0.0027633032697 SCF= 12 Eeigen=-1397.7500649071901 (Hartree) NormRD= 0.0004060333923 SCF= 13 Eeigen=-1397.5339339332425 (Hartree) NormRD= 0.0000621919537 SCF= 14 Eeigen=-1397.6000827218536 (Hartree) NormRD= 0.0000096081773 SCF= 15 Eeigen=-1397.5690943447858 (Hartree) NormRD= 0.0000014453051 SCF= 16 Eeigen=-1397.5782090270961 (Hartree) NormRD= 0.0000002284063 SCF= 17 Eeigen=-1397.5737525195541 (Hartree) NormRD= 0.0000000339888 SCF= 18 Eeigen=-1397.5750133411887 (Hartree) NormRD= 0.0000000054231 SCF= 19 Eeigen=-1397.5743742389357 (Hartree) NormRD= 0.0000000008044 SCF= 20 Eeigen=-1397.5745491347284 (Hartree) NormRD= 0.0000000001288 SCF= 21 Eeigen=-1397.5744755828107 (Hartree) NormRD= 0.0000000000299 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.4345840231736 n= 2 l= 0 -57.3484504628419 n= 2 l= 1 -51.5640183322837 n= 3 l= 0 -7.5402812342490 n= 3 l= 1 -5.5708606518679 n= 3 l= 2 -1.9914299785703 n= 4 l= 0 -0.6153659976714 n= 4 l= 1 -0.2433846140818 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1397.5744755828107 Ekin = 2389.0566922200851 EHart = 1029.8725772226651 Exc = -83.6920070810619 Eec = -5735.5060001507709 Etot = Ekin + EHart + Exc + Eec Etot = -2400.2687377890825 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61414305807842 l mu 0 1 0.06191546226516 l mu 0 2 0.52690656366916 l mu 0 3 1.22828316287346 l mu 0 4 2.12606829725647 l mu 1 0 -0.24177793365439 l mu 1 1 0.17442841020191 l mu 1 2 0.68037230399444 l mu 1 3 1.41486330486777 l mu 1 4 2.35476533800271 l mu 2 0 0.12916597597596 l mu 2 1 0.44870880737915 l mu 2 2 1.00740770332832 l mu 2 3 1.79929913957390 l mu 2 4 2.81395202122908 l mu 3 0 0.34111463779074 l mu 3 1 0.79455093782623 l mu 3 2 1.43356960524843 l mu 3 3 2.27968750546113 l mu 3 4 3.34398610138153 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5