*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 10000 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 7 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 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 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=-458.2816674735176 (Hartree) NormRD= 0.9482383429078 SCF= 2 Eeigen=-457.7657160620345 (Hartree) NormRD= 0.8568877373350 SCF= 3 Eeigen=-457.6971726877083 (Hartree) NormRD= 0.8378105081454 SCF= 4 Eeigen=-455.1176329345527 (Hartree) NormRD= 0.1813265202702 SCF= 5 Eeigen=-454.1650224079475 (Hartree) NormRD= 0.0407514744208 SCF= 6 Eeigen=-454.1273650704277 (Hartree) NormRD= 0.0019302349847 SCF= 7 Eeigen=-454.0665248360397 (Hartree) NormRD= 0.0000638033100 SCF= 8 Eeigen=-454.0931926631163 (Hartree) NormRD= 0.0000029321014 SCF= 9 Eeigen=-454.0754128002070 (Hartree) NormRD= 0.0000002446961 SCF= 10 Eeigen=-454.0866916247635 (Hartree) NormRD= 0.0000000728981 SCF= 11 Eeigen=-454.0798910898101 (Hartree) NormRD= 0.0000000233828 SCF= 12 Eeigen=-454.0840091808751 (Hartree) NormRD= 0.0000000111044 SCF= 13 Eeigen=-454.0812441990000 (Hartree) NormRD= 0.0000000046687 SCF= 14 Eeigen=-454.0830110445287 (Hartree) NormRD= 0.0000000018801 SCF= 15 Eeigen=-454.0818833846343 (Hartree) NormRD= 0.0000000007654 SCF= 16 Eeigen=-454.0825987721055 (Hartree) NormRD= 0.0000000003090 SCF= 17 Eeigen=-454.0822500712974 (Hartree) NormRD= 0.0000000000195 SCF= 18 Eeigen=-454.0822767588207 (Hartree) NormRD= 0.0000000000074 SCF= 19 Eeigen=-454.0822770776016 (Hartree) NormRD= 0.0000000000073 SCF= 20 Eeigen=-454.0822771633552 (Hartree) NormRD= 0.0000000000072 SCF= 21 Eeigen=-454.0822772489325 (Hartree) NormRD= 0.0000000000072 SCF= 22 Eeigen=-454.0822773343318 (Hartree) NormRD= 0.0000000000072 SCF= 23 Eeigen=-454.0822774195574 (Hartree) NormRD= 0.0000000000071 SCF= 24 Eeigen=-454.0822775046034 (Hartree) NormRD= 0.0000000000071 SCF= 25 Eeigen=-454.0822775894819 (Hartree) NormRD= 0.0000000000071 SCF= 26 Eeigen=-454.0822776741826 (Hartree) NormRD= 0.0000000000071 SCF= 27 Eeigen=-454.0822777587164 (Hartree) NormRD= 0.0000000000070 SCF= 28 Eeigen=-454.0822778430687 (Hartree) NormRD= 0.0000000000070 SCF= 29 Eeigen=-454.0822779272539 (Hartree) NormRD= 0.0000000000070 SCF= 30 Eeigen=-454.0822780112616 (Hartree) NormRD= 0.0000000000069 SCF= 31 Eeigen=-454.0822780951004 (Hartree) NormRD= 0.0000000000069 SCF= 32 Eeigen=-454.0822781787703 (Hartree) NormRD= 0.0000000000069 SCF= 33 Eeigen=-454.0822782622615 (Hartree) NormRD= 0.0000000000069 SCF= 34 Eeigen=-454.0822783455855 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen=-454.0822784287406 (Hartree) NormRD= 0.0000000000068 SCF= 36 Eeigen=-454.0822785117239 (Hartree) NormRD= 0.0000000000068 SCF= 37 Eeigen=-454.0822785945350 (Hartree) NormRD= 0.0000000000067 SCF= 38 Eeigen=-454.0822786771809 (Hartree) NormRD= 0.0000000000067 SCF= 39 Eeigen=-454.0822787596541 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen=-454.0822788419600 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -161.0850633647672 n= 2 l= 0 -17.3649236496290 n= 2 l= 1 -14.2506672207145 n= 3 l= 0 -1.9903603259982 n= 3 l= 1 -1.2181187539729 n= 3 l= 2 -0.1062516442476 n= 4 l= 0 -0.1413083343996 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -454.0822788419600 Ekin = 766.5312518106044 EHart = 320.4865052490829 Exc = -37.1336559256876 Eec = -1812.4583229225975 Etot = Ekin + EHart + Exc + Eec Etot = -762.5742217885977 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.98872630253546 l mu 0 1 -0.14286061271750 l mu 0 2 0.20020536455187 l mu 0 3 0.71774789156786 l mu 0 4 1.43536391271584 l mu 1 0 -1.21603086232859 l mu 1 1 -0.02383932605354 l mu 1 2 0.31327907643041 l mu 1 3 0.85329052607241 l mu 1 4 1.58669312488000 l mu 2 0 -0.10453614183814 l mu 2 1 0.15938755644768 l mu 2 2 0.54968509888985 l mu 2 3 1.12971471871866 l mu 2 4 1.89899839703152 l mu 3 0 0.26275854839789 l mu 3 1 0.65983445301417 l mu 3 2 1.20798070656952 l mu 3 3 1.91038170306470 l mu 3 4 2.77525737985596 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5