*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 8000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-1138.6790065904252 (Hartree) NormRD= 2.8413350700096 SCF= 2 Eeigen=-1111.4611811707121 (Hartree) NormRD= 0.0050729829685 SCF= 3 Eeigen=-1111.4589131641123 (Hartree) NormRD= 0.0050334840759 SCF= 4 Eeigen=-1111.2097950684722 (Hartree) NormRD= 0.0033520928893 SCF= 5 Eeigen=-1110.5405104143922 (Hartree) NormRD= 0.0008359374329 SCF= 6 Eeigen=-1109.9864153537551 (Hartree) NormRD= 0.0001516712568 SCF= 7 Eeigen=-1109.7309642932687 (Hartree) NormRD= 0.0000197757292 SCF= 8 Eeigen=-1109.6390393622837 (Hartree) NormRD= 0.0000015140452 SCF= 9 Eeigen=-1109.6316566886194 (Hartree) NormRD= 0.0000003411775 SCF= 10 Eeigen=-1109.6156465296840 (Hartree) NormRD= 0.0000004278081 SCF= 11 Eeigen=-1109.6239177855041 (Hartree) NormRD= 0.0000000032436 SCF= 12 Eeigen=-1109.6233798679309 (Hartree) NormRD= 0.0000000007869 SCF= 13 Eeigen=-1109.6231174106510 (Hartree) NormRD= 0.0000000005234 SCF= 14 Eeigen=-1109.6228140813510 (Hartree) NormRD= 0.0000000001338 SCF= 15 Eeigen=-1109.6228118981933 (Hartree) NormRD= 0.0000000000815 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.2003852397535 n= 2 l= 0 -45.1576175298119 n= 2 l= 1 -40.0571819464862 n= 3 l= 0 -5.1664356218350 n= 3 l= 1 -3.5246344847033 n= 3 l= 2 -0.6534121727090 n= 4 l= 0 -0.2670565569312 n= 4 l= 1 -0.0148016873031 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1109.6228118981933 Ekin = 1915.4571709293914 EHart = 836.9639581454212 Exc = -72.0364283770934 Eec = -4603.6048237401601 Etot = Ekin + EHart + Exc + Eec Etot = -1923.2201230424409 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.26620159423790 l mu 0 1 0.43951366634065 l mu 0 2 1.49589515277229 l mu 0 3 2.86508192432792 l mu 0 4 4.43904995462573 l mu 1 0 -0.01312412395584 l mu 1 1 0.65652880292714 l mu 1 2 1.74746104785503 l mu 1 3 3.17951668658370 l mu 1 4 4.91937805935108 l mu 2 0 0.30767440328567 l mu 2 1 1.06190030055964 l mu 2 2 2.28089676151505 l mu 2 3 3.92140692459536 l mu 2 4 5.91829689919964 l mu 3 0 0.64123494244282 l mu 3 1 1.56589056751266 l mu 3 2 2.90179729811136 l mu 3 3 4.66655224258451 l mu 3 4 6.82774400379444 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5