*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se7.0 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 2.197 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 7.00000 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=-1794.5876800550272 (Hartree) NormRD=4510.8307680906528 SCF= 2 Eeigen=-1694.9749136429291 (Hartree) NormRD=4943.5486877475896 SCF= 3 Eeigen=-1695.0495637836200 (Hartree) NormRD=4933.2418137560862 SCF= 4 Eeigen=-1674.7540521928279 (Hartree) NormRD=1161.5707675987630 SCF= 5 Eeigen=-1401.2680317277880 (Hartree) NormRD=195.0419666614456 SCF= 6 Eeigen=-1504.8894054879254 (Hartree) NormRD= 65.0153903580587 SCF= 7 Eeigen=-1377.6633858419145 (Hartree) NormRD= 6.7435448677059 SCF= 8 Eeigen=-1405.6692902086525 (Hartree) NormRD= 0.8052703906979 SCF= 9 Eeigen=-1395.0378327954727 (Hartree) NormRD= 0.1295736219098 SCF= 10 Eeigen=-1398.5943427201134 (Hartree) NormRD= 0.0172917822181 SCF= 11 Eeigen=-1397.1210863273429 (Hartree) NormRD= 0.0027314937747 SCF= 12 Eeigen=-1397.5910793466126 (Hartree) NormRD= 0.0004015375214 SCF= 13 Eeigen=-1397.3821937650259 (Hartree) NormRD= 0.0000613641146 SCF= 14 Eeigen=-1397.4446219944793 (Hartree) NormRD= 0.0000094277225 SCF= 15 Eeigen=-1397.4156409625741 (Hartree) NormRD= 0.0000014111308 SCF= 16 Eeigen=-1397.4237629485085 (Hartree) NormRD= 0.0000002232306 SCF= 17 Eeigen=-1397.4196481976160 (Hartree) NormRD= 0.0000000331930 SCF= 18 Eeigen=-1397.4207513107824 (Hartree) NormRD= 0.0000000052841 SCF= 19 Eeigen=-1397.4202587792254 (Hartree) NormRD= 0.0000000007670 SCF= 20 Eeigen=-1397.4203025117106 (Hartree) NormRD= 0.0000000001208 SCF= 21 Eeigen=-1397.4203245121125 (Hartree) NormRD= 0.0000000000347 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.4276897099107 n= 2 l= 0 -57.3435465357178 n= 2 l= 1 -51.5591743263180 n= 3 l= 0 -7.5357897612318 n= 3 l= 1 -5.5662525317122 n= 3 l= 2 -1.9870641804665 n= 4 l= 0 -0.6118972914234 n= 4 l= 1 -0.2398187406747 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1397.4203245121125 Ekin = 2389.0823429889997 EHart = 1030.0096343809626 Exc = -83.6967731395925 Eec = -5735.6453842920009 Etot = Ekin + EHart + Exc + Eec Etot = -2400.2501800616310 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61071709050129 l mu 0 1 0.08953230841822 l mu 0 2 0.64119608254798 l mu 0 3 1.45839966840507 l mu 0 4 2.48848086063295 l mu 1 0 -0.23820202794317 l mu 1 1 0.21768902923853 l mu 1 2 0.81413276767946 l mu 1 3 1.66977792059788 l mu 1 4 2.75633889225089 l mu 2 0 0.14676565616442 l mu 2 1 0.52261487945562 l mu 2 2 1.17857392289798 l mu 2 3 2.10473524342821 l mu 2 4 3.28651370212329 l mu 3 0 0.38855407928622 l mu 3 1 0.91006869879736 l mu 3 2 1.65029197816293 l mu 3 3 2.63606322387026 l mu 3 4 3.87723810306489 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5