*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn8.0 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 2.303 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 8.00000 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=-690.6395338275743 (Hartree) NormRD= 3.1614911644276 SCF= 2 Eeigen=-689.7560069438130 (Hartree) NormRD= 2.9583547938466 SCF= 3 Eeigen=-689.5784343509781 (Hartree) NormRD= 2.8601703944673 SCF= 4 Eeigen=-687.3375825369109 (Hartree) NormRD= 0.6883806345365 SCF= 5 Eeigen=-688.1597256686604 (Hartree) NormRD= 0.2860048838129 SCF= 6 Eeigen=-683.3453840676001 (Hartree) NormRD= 0.0826281073575 SCF= 7 Eeigen=-688.9980981336123 (Hartree) NormRD= 0.1297238040857 SCF= 8 Eeigen=-685.6446529890550 (Hartree) NormRD= 0.0150274219849 SCF= 9 Eeigen=-684.6241765430651 (Hartree) NormRD= 0.0026703329964 SCF= 10 Eeigen=-684.4640716906395 (Hartree) NormRD= 0.0008560140649 SCF= 11 Eeigen=-684.4753804337930 (Hartree) NormRD= 0.0001595005560 SCF= 12 Eeigen=-684.4577054409215 (Hartree) NormRD= 0.0000141862149 SCF= 13 Eeigen=-684.4703849035590 (Hartree) NormRD= 0.0000015688306 SCF= 14 Eeigen=-684.4557701736376 (Hartree) NormRD= 0.0000003463076 SCF= 15 Eeigen=-684.4703604500469 (Hartree) NormRD= 0.0000002969718 SCF= 16 Eeigen=-684.4559485448871 (Hartree) NormRD= 0.0000002902506 SCF= 17 Eeigen=-684.4709220326387 (Hartree) NormRD= 0.0000003129051 SCF= 18 Eeigen=-684.4635042212113 (Hartree) NormRD= 0.0000000001873 SCF= 19 Eeigen=-684.4633631759915 (Hartree) NormRD= 0.0000000019775 SCF= 20 Eeigen=-684.4633385860815 (Hartree) NormRD= 0.0000000019365 SCF= 21 Eeigen=-684.4632735940519 (Hartree) NormRD= 0.0000000015920 SCF= 22 Eeigen=-684.4631666303491 (Hartree) NormRD= 0.0000000010987 SCF= 23 Eeigen=-684.4630452982108 (Hartree) NormRD= 0.0000000006337 SCF= 24 Eeigen=-684.4629713215041 (Hartree) NormRD= 0.0000000003707 SCF= 25 Eeigen=-684.4629458312340 (Hartree) NormRD= 0.0000000002732 SCF= 26 Eeigen=-684.4629388416519 (Hartree) NormRD= 0.0000000002456 SCF= 27 Eeigen=-684.4629371056025 (Hartree) NormRD= 0.0000000002387 SCF= 28 Eeigen=-684.4629366895638 (Hartree) NormRD= 0.0000000002371 SCF= 29 Eeigen=-684.4629365552339 (Hartree) NormRD= 0.0000000002366 SCF= 30 Eeigen=-684.4629364211665 (Hartree) NormRD= 0.0000000002360 SCF= 31 Eeigen=-684.4629362873499 (Hartree) NormRD= 0.0000000002355 SCF= 32 Eeigen=-684.4629361537983 (Hartree) NormRD= 0.0000000002350 SCF= 33 Eeigen=-684.4629360204949 (Hartree) NormRD= 0.0000000002344 SCF= 34 Eeigen=-684.4629358874624 (Hartree) NormRD= 0.0000000002339 SCF= 35 Eeigen=-684.4629357546791 (Hartree) NormRD= 0.0000000002334 SCF= 36 Eeigen=-684.4629356221539 (Hartree) NormRD= 0.0000000002329 SCF= 37 Eeigen=-684.4629354898834 (Hartree) NormRD= 0.0000000002323 SCF= 38 Eeigen=-684.4629353578628 (Hartree) NormRD= 0.0000000002318 SCF= 39 Eeigen=-684.4629352261031 (Hartree) NormRD= 0.0000000002313 SCF= 40 Eeigen=-684.4629350945920 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.5554085511324 n= 2 l= 0 -27.2656990305976 n= 2 l= 1 -23.1555297478093 n= 3 l= 0 -3.1291029502023 n= 3 l= 1 -2.0033102531081 n= 3 l= 2 -0.2468459707469 n= 4 l= 0 -0.1876220857442 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -684.4629350945920 Ekin = 1165.9348455227534 EHart = 488.0561542469512 Exc = -49.7637614022988 Eec = -2760.6409718804061 Etot = Ekin + EHart + Exc + Eec Etot = -1156.4137335130004 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.12710018979385 l mu 0 1 -0.20064585200581 l mu 0 2 0.14823673729142 l mu 0 3 0.62060144062712 l mu 0 4 1.29135268025582 l mu 1 0 -1.99975265445743 l mu 1 1 -0.03569150785110 l mu 1 2 0.27339466992114 l mu 1 3 0.77997697286763 l mu 1 4 1.48383115716879 l mu 2 0 -0.24288579159686 l mu 2 1 0.15104242671174 l mu 2 2 0.51562107442848 l mu 2 3 1.06943223411752 l mu 2 4 1.80803237652244 l mu 3 0 0.28759155552341 l mu 3 1 0.69333094255723 l mu 3 2 1.25053988799051 l mu 3 3 1.95731617501247 l mu 3 4 2.81709623351866 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5