*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F3.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.705 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 3.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5486486870299 (Hartree) NormRD= 0.0167780437335 SCF= 2 Eeigen=-52.6601434156477 (Hartree) NormRD= 0.0119428183639 SCF= 3 Eeigen=-52.6549905829480 (Hartree) NormRD= 0.0117733529235 SCF= 4 Eeigen=-52.2948759552042 (Hartree) NormRD= 0.0030779988763 SCF= 5 Eeigen=-52.0271209259828 (Hartree) NormRD= 0.0005954840755 SCF= 6 Eeigen=-51.8921182514874 (Hartree) NormRD= 0.0002053257082 SCF= 7 Eeigen=-51.8264813439275 (Hartree) NormRD= 0.0000385365672 SCF= 8 Eeigen=-51.8147561717259 (Hartree) NormRD= 0.0000013122282 SCF= 9 Eeigen=-51.8060885368007 (Hartree) NormRD= 0.0000002194165 SCF= 10 Eeigen=-51.8078837043963 (Hartree) NormRD= 0.0000000393520 SCF= 11 Eeigen=-51.8062670779105 (Hartree) NormRD= 0.0000000123770 SCF= 12 Eeigen=-51.8070248786230 (Hartree) NormRD= 0.0000000040872 SCF= 13 Eeigen=-51.8065258339372 (Hartree) NormRD= 0.0000000015002 SCF= 14 Eeigen=-51.8068117131679 (Hartree) NormRD= 0.0000000005415 SCF= 15 Eeigen=-51.8066337532050 (Hartree) NormRD= 0.0000000001821 SCF= 16 Eeigen=-51.8066860859358 (Hartree) NormRD= 0.0000000000038 SCF= 17 Eeigen=-51.8066872070443 (Hartree) NormRD= 0.0000000000028 SCF= 18 Eeigen=-51.8066872188850 (Hartree) NormRD= 0.0000000000027 SCF= 19 Eeigen=-51.8066872307003 (Hartree) NormRD= 0.0000000000027 SCF= 20 Eeigen=-51.8066872424908 (Hartree) NormRD= 0.0000000000027 SCF= 21 Eeigen=-51.8066872542559 (Hartree) NormRD= 0.0000000000027 SCF= 22 Eeigen=-51.8066872659956 (Hartree) NormRD= 0.0000000000027 SCF= 23 Eeigen=-51.8066872777110 (Hartree) NormRD= 0.0000000000027 SCF= 24 Eeigen=-51.8066872894009 (Hartree) NormRD= 0.0000000000027 SCF= 25 Eeigen=-51.8066873010661 (Hartree) NormRD= 0.0000000000027 SCF= 26 Eeigen=-51.8066873127065 (Hartree) NormRD= 0.0000000000027 SCF= 27 Eeigen=-51.8066873243218 (Hartree) NormRD= 0.0000000000027 SCF= 28 Eeigen=-51.8066873359126 (Hartree) NormRD= 0.0000000000026 SCF= 29 Eeigen=-51.8066873474786 (Hartree) NormRD= 0.0000000000026 SCF= 30 Eeigen=-51.8066873590201 (Hartree) NormRD= 0.0000000000026 SCF= 31 Eeigen=-51.8066873705369 (Hartree) NormRD= 0.0000000000026 SCF= 32 Eeigen=-51.8066873820293 (Hartree) NormRD= 0.0000000000026 SCF= 33 Eeigen=-51.8066873934969 (Hartree) NormRD= 0.0000000000026 SCF= 34 Eeigen=-51.8066874049399 (Hartree) NormRD= 0.0000000000026 SCF= 35 Eeigen=-51.8066874163590 (Hartree) NormRD= 0.0000000000026 SCF= 36 Eeigen=-51.8066874277535 (Hartree) NormRD= 0.0000000000026 SCF= 37 Eeigen=-51.8066874391239 (Hartree) NormRD= 0.0000000000026 SCF= 38 Eeigen=-51.8066874504696 (Hartree) NormRD= 0.0000000000025 SCF= 39 Eeigen=-51.8066874617911 (Hartree) NormRD= 0.0000000000025 SCF= 40 Eeigen=-51.8066874730888 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.1001289205354 n= 2 l= 0 -1.0049908794215 n= 2 l= 1 -0.3192895746350 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -51.8066874730888 Ekin = 99.3687278618915 EHart = 50.4615967127520 Exc = -9.7436286751031 Eec = -239.2514971546630 Etot = Ekin + EHart + Exc + Eec Etot = -99.1648012551225 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.00409072061388 l mu 0 1 0.78221851776439 l mu 0 2 3.01273187395627 l mu 0 3 6.11607198979791 l mu 0 4 10.05573938802542 l mu 1 0 -0.31658103028709 l mu 1 1 1.05411586179415 l mu 1 2 3.33745677316631 l mu 1 3 6.70242340099457 l mu 1 4 11.07240348763879 l mu 2 0 1.09261906671185 l mu 2 1 2.93192695547447 l mu 2 2 5.66988966830501 l mu 2 3 9.35374619046197 l mu 2 4 13.99615091247960 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5