*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I9.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.442 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.30000 log.deri.MaxE 1.30000 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 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1183.4290160268997 n= 2 l= 0 -182.7785600404081 n= 2 l= 1 -164.6116958229237 n= 3 l= 0 -37.2149783264052 n= 3 l= 1 -31.4728008863672 n= 3 l= 2 -22.6241153979059 n= 4 l= 0 -6.5191739713274 n= 4 l= 1 -4.6773927359785 n= 4 l= 2 -1.8840424843057 n= 5 l= 0 -0.6387676586450 n= 5 l= 1 -0.2709972172136 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4272.1688936271721 Ekin = 7307.7896980937194 EHart = 2814.4758269021545 Exc = -136.4872001951659 Eec = -17035.2561195049020 Etot = Ekin + EHart + Exc + Eec Etot = -7049.4777947041939 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63699710440372 l mu 0 1 -0.00870309164092 l mu 0 2 0.26287810606915 l mu 0 3 0.67124288552036 l mu 0 4 1.16372648028647 l mu 1 0 -0.26926173378448 l mu 1 1 0.06588900578963 l mu 1 2 0.36860573664692 l mu 1 3 0.79863940331627 l mu 1 4 1.28445893283113 l mu 2 0 0.04155091096008 l mu 2 1 0.22001348102880 l mu 2 2 0.55427613118985 l mu 2 3 1.03676811613977 l mu 2 4 1.66005812019644 l mu 3 0 0.19215816899995 l mu 3 1 0.46509606469039 l mu 3 2 0.83666364904962 l mu 3 3 1.33811122348739 l mu 3 4 1.97838475832748 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5