*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 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=-690.6001176080334 (Hartree) NormRD= 3.2723342299152 SCF= 2 Eeigen=-689.7136699384585 (Hartree) NormRD= 3.0617917130586 SCF= 3 Eeigen=-689.4548956032326 (Hartree) NormRD= 2.9589604703364 SCF= 4 Eeigen=-686.7460821153766 (Hartree) NormRD= 1.6321758748244 SCF= 5 Eeigen=-712.9128702217550 (Hartree) NormRD= 3.4101674468663 SCF= 6 Eeigen=-696.7435456127566 (Hartree) NormRD= 0.6979185265546 SCF= 7 Eeigen=-686.7139992771982 (Hartree) NormRD= 0.0914176232802 SCF= 8 Eeigen=-682.3707223978412 (Hartree) NormRD= 0.0206758658701 SCF= 9 Eeigen=-680.9951659228713 (Hartree) NormRD= 0.0080109644785 SCF= 10 Eeigen=-680.7367574606131 (Hartree) NormRD= 0.0005476020440 SCF= 11 Eeigen=-680.4859956127018 (Hartree) NormRD= 0.0000605451654 SCF= 12 Eeigen=-680.5605916908133 (Hartree) NormRD= 0.0000166008228 SCF= 13 Eeigen=-680.4597380974808 (Hartree) NormRD= 0.0000102817041 SCF= 14 Eeigen=-680.5365560903730 (Hartree) NormRD= 0.0000075169267 SCF= 15 Eeigen=-680.4682829006551 (Hartree) NormRD= 0.0000054643277 SCF= 16 Eeigen=-680.5260577379391 (Hartree) NormRD= 0.0000040089769 SCF= 17 Eeigen=-680.4764411441784 (Hartree) NormRD= 0.0000029286831 SCF= 18 Eeigen=-680.5188173601016 (Hartree) NormRD= 0.0000021396755 SCF= 19 Eeigen=-680.4825836168853 (Hartree) NormRD= 0.0000015603167 SCF= 20 Eeigen=-680.5135238030795 (Hartree) NormRD= 0.0000011361641 SCF= 21 Eeigen=-680.4871175535767 (Hartree) NormRD= 0.0000008256675 SCF= 22 Eeigen=-680.5096293954865 (Hartree) NormRD= 0.0000005797480 SCF= 23 Eeigen=-680.4907522394218 (Hartree) NormRD= 0.0000004316735 SCF= 24 Eeigen=-680.5070362850680 (Hartree) NormRD= 0.0000003183824 SCF= 25 Eeigen=-680.4930787639314 (Hartree) NormRD= 0.0000002339647 SCF= 26 Eeigen=-680.5050576369950 (Hartree) NormRD= 0.0000001777413 SCF= 27 Eeigen=-680.4946425574605 (Hartree) NormRD= 0.0000001304632 SCF= 28 Eeigen=-680.5035900073608 (Hartree) NormRD= 0.0000001019096 SCF= 29 Eeigen=-680.4957454691843 (Hartree) NormRD= 0.0000000722966 SCF= 30 Eeigen=-680.5023708970284 (Hartree) NormRD= 0.0000000528349 SCF= 31 Eeigen=-680.4966700870173 (Hartree) NormRD= 0.0000000390591 SCF= 32 Eeigen=-680.5015595034313 (Hartree) NormRD= 0.0000000286950 SCF= 33 Eeigen=-680.4973657777700 (Hartree) NormRD= 0.0000000211332 SCF= 34 Eeigen=-680.5009647632453 (Hartree) NormRD= 0.0000000155583 SCF= 35 Eeigen=-680.4978765887104 (Hartree) NormRD= 0.0000000114569 SCF= 36 Eeigen=-680.5005265688626 (Hartree) NormRD= 0.0000000084359 SCF= 37 Eeigen=-680.4982526265998 (Hartree) NormRD= 0.0000000062117 SCF= 38 Eeigen=-680.5002038880818 (Hartree) NormRD= 0.0000000045682 SCF= 39 Eeigen=-680.4985317977740 (Hartree) NormRD= 0.0000000033598 SCF= 40 Eeigen=-680.4999670562784 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.3810504930025 n= 2 l= 0 -27.1036952813651 n= 2 l= 1 -22.9933483081634 n= 3 l= 0 -2.9757941831504 n= 3 l= 1 -1.8512737528647 n= 3 l= 2 -0.1023622669018 n= 4 l= 0 0.0003282797175 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -680.4999670562784 Ekin = 1167.0128200716331 EHart = 491.7813286788699 Exc = -49.9396654845438 Eec = -2764.9774718870576 Etot = Ekin + EHart + Exc + Eec Etot = -1156.1229886210983 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.97402925413231 l mu 0 1 -0.02073003394689 l mu 0 2 1.12741518128098 l mu 0 3 2.90437703576957 l mu 0 4 5.20738057093876 l mu 1 0 -1.84764745199823 l mu 1 1 0.24076963652323 l mu 1 2 1.47574144792026 l mu 1 3 3.38693826036303 l mu 1 4 5.89716026023503 l mu 2 0 -0.09791430931717 l mu 2 1 0.69713118500048 l mu 2 2 2.06327758972055 l mu 2 3 4.08855769678038 l mu 2 4 6.76433221298184 l mu 3 0 0.96230100503712 l mu 3 1 2.24384125203519 l mu 3 2 3.98573687436749 l mu 3 3 6.25738207847649 l mu 3 4 9.10094674721892 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5