*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-1145.9942021779666 (Hartree) NormRD= 10.4922542998159 SCF= 2 Eeigen=-1130.7783835549237 (Hartree) NormRD= 16.2530775314240 SCF= 3 Eeigen=-1130.7677738660129 (Hartree) NormRD= 16.2193904971202 SCF= 4 Eeigen=-1125.5983517030118 (Hartree) NormRD= 4.0794480692755 SCF= 5 Eeigen=-1125.7366343071283 (Hartree) NormRD= 0.4805434222819 SCF= 6 Eeigen=-1123.7683486701014 (Hartree) NormRD= 0.0418363730765 SCF= 7 Eeigen=-1125.3977546935319 (Hartree) NormRD= 0.0091264348407 SCF= 8 Eeigen=-1123.4947028935949 (Hartree) NormRD= 0.0065659947119 SCF= 9 Eeigen=-1125.5331179662548 (Hartree) NormRD= 0.0076338918274 SCF= 10 Eeigen=-1124.5059114010367 (Hartree) NormRD= 0.0000233055500 SCF= 11 Eeigen=-1124.4621008725237 (Hartree) NormRD= 0.0000046240673 SCF= 12 Eeigen=-1124.4598950386612 (Hartree) NormRD= 0.0000016102864 SCF= 13 Eeigen=-1124.4601990141680 (Hartree) NormRD= 0.0000002239944 SCF= 14 Eeigen=-1124.4595803643053 (Hartree) NormRD= 0.0000000195285 SCF= 15 Eeigen=-1124.4601866185610 (Hartree) NormRD= 0.0000000023975 SCF= 16 Eeigen=-1124.4595165161827 (Hartree) NormRD= 0.0000000009344 SCF= 17 Eeigen=-1124.4602449147201 (Hartree) NormRD= 0.0000000009890 SCF= 18 Eeigen=-1124.4598586056011 (Hartree) NormRD= 0.0000000000054 SCF= 19 Eeigen=-1124.4598645260519 (Hartree) NormRD= 0.0000000000023 SCF= 20 Eeigen=-1124.4598645257042 (Hartree) NormRD= 0.0000000000023 SCF= 21 Eeigen=-1124.4598645255089 (Hartree) NormRD= 0.0000000000023 SCF= 22 Eeigen=-1124.4598645253170 (Hartree) NormRD= 0.0000000000023 SCF= 23 Eeigen=-1124.4598645251285 (Hartree) NormRD= 0.0000000000023 SCF= 24 Eeigen=-1124.4598645249378 (Hartree) NormRD= 0.0000000000023 SCF= 25 Eeigen=-1124.4598645247459 (Hartree) NormRD= 0.0000000000023 SCF= 26 Eeigen=-1124.4598645245567 (Hartree) NormRD= 0.0000000000023 SCF= 27 Eeigen=-1124.4598645243680 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-1124.4598645241790 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-1124.4598645239928 (Hartree) NormRD= 0.0000000000022 SCF= 30 Eeigen=-1124.4598645238045 (Hartree) NormRD= 0.0000000000022 SCF= 31 Eeigen=-1124.4598645236183 (Hartree) NormRD= 0.0000000000022 SCF= 32 Eeigen=-1124.4598645234285 (Hartree) NormRD= 0.0000000000022 SCF= 33 Eeigen=-1124.4598645232450 (Hartree) NormRD= 0.0000000000022 SCF= 34 Eeigen=-1124.4598645230560 (Hartree) NormRD= 0.0000000000022 SCF= 35 Eeigen=-1124.4598645228716 (Hartree) NormRD= 0.0000000000022 SCF= 36 Eeigen=-1124.4598645226829 (Hartree) NormRD= 0.0000000000022 SCF= 37 Eeigen=-1124.4598645224976 (Hartree) NormRD= 0.0000000000022 SCF= 38 Eeigen=-1124.4598645223118 (Hartree) NormRD= 0.0000000000022 SCF= 39 Eeigen=-1124.4598645221251 (Hartree) NormRD= 0.0000000000022 SCF= 40 Eeigen=-1124.4598645219451 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.2323683848637 n= 2 l= 0 -46.2780826277294 n= 2 l= 1 -40.3328964622794 n= 3 l= 0 -5.3664233304060 n= 3 l= 1 -3.5888395776081 n= 3 l= 2 -0.6539425963204 n= 4 l= 0 -0.2965297426079 n= 4 l= 1 -0.0432141482022 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1124.4598645219451 Ekin = 1974.2969843263666 EHart = 841.6828610726451 Exc = -72.7473162184584 Eec = -4685.7727400797776 Etot = Ekin + EHart + Exc + Eec Etot = -1942.5402108992243 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.29554352829347 l mu 0 1 0.30953133562334 l mu 0 2 1.17861086800070 l mu 0 3 2.36941849324056 l mu 0 4 3.79388061709541 l mu 1 0 -0.04167482788203 l mu 1 1 0.50333749333172 l mu 1 2 1.39265126672129 l mu 1 3 2.55302884032623 l mu 1 4 3.93129062709855 l mu 2 0 -0.64147509466634 l mu 2 1 0.27959740502273 l mu 2 2 0.94603291785943 l mu 2 3 1.98792320625674 l mu 2 4 3.39713351085443 l mu 3 0 0.53081810659074 l mu 3 1 1.26584882982437 l mu 3 2 2.26512578718998 l mu 3 3 3.53391475326912 l mu 3 4 5.08027996435238 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5