*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 9 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 1.80000 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 2.00000 <<< 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=-625.4153746293306 (Hartree) NormRD= 2.3146150337352 SCF= 2 Eeigen=-624.6252352507180 (Hartree) NormRD= 2.1546495959839 SCF= 3 Eeigen=-624.3528446940339 (Hartree) NormRD= 2.0861457016468 SCF= 4 Eeigen=-621.5541748381157 (Hartree) NormRD= 1.8630426644549 SCF= 5 Eeigen=-660.0808388454725 (Hartree) NormRD= 4.3002773897109 SCF= 6 Eeigen=-643.1016896760590 (Hartree) NormRD= 1.6086440583186 SCF= 7 Eeigen=-620.3094785965013 (Hartree) NormRD= 0.0761136700223 SCF= 8 Eeigen=-616.3093679086112 (Hartree) NormRD= 0.0399898741708 SCF= 9 Eeigen=-615.6817501393698 (Hartree) NormRD= 0.0019393001381 SCF= 10 Eeigen=-614.8720837862347 (Hartree) NormRD= 0.0005632911775 SCF= 11 Eeigen=-615.5242884513845 (Hartree) NormRD= 0.0009180724989 SCF= 12 Eeigen=-615.1847824033232 (Hartree) NormRD= 0.0000164275861 SCF= 13 Eeigen=-615.1374072851017 (Hartree) NormRD= 0.0000003280886 SCF= 14 Eeigen=-615.1308730734285 (Hartree) NormRD= 0.0000000570883 SCF= 15 Eeigen=-615.1295637663457 (Hartree) NormRD= 0.0000000216757 SCF= 16 Eeigen=-615.1282757139894 (Hartree) NormRD= 0.0000000033087 SCF= 17 Eeigen=-615.1280013017748 (Hartree) NormRD= 0.0000000003260 SCF= 18 Eeigen=-615.1277046134066 (Hartree) NormRD= 0.0000000000666 SCF= 19 Eeigen=-615.1277698412601 (Hartree) NormRD= 0.0000000000101 SCF= 20 Eeigen=-615.1277706923166 (Hartree) NormRD= 0.0000000000095 SCF= 21 Eeigen=-615.1277707381837 (Hartree) NormRD= 0.0000000000095 SCF= 22 Eeigen=-615.1277707838760 (Hartree) NormRD= 0.0000000000095 SCF= 23 Eeigen=-615.1277708293956 (Hartree) NormRD= 0.0000000000095 SCF= 24 Eeigen=-615.1277708747459 (Hartree) NormRD= 0.0000000000094 SCF= 25 Eeigen=-615.1277709199283 (Hartree) NormRD= 0.0000000000094 SCF= 26 Eeigen=-615.1277709649390 (Hartree) NormRD= 0.0000000000094 SCF= 27 Eeigen=-615.1277710097824 (Hartree) NormRD= 0.0000000000093 SCF= 28 Eeigen=-615.1277710544539 (Hartree) NormRD= 0.0000000000093 SCF= 29 Eeigen=-615.1277710989589 (Hartree) NormRD= 0.0000000000093 SCF= 30 Eeigen=-615.1277711432966 (Hartree) NormRD= 0.0000000000092 SCF= 31 Eeigen=-615.1277711874652 (Hartree) NormRD= 0.0000000000092 SCF= 32 Eeigen=-615.1277712314703 (Hartree) NormRD= 0.0000000000092 SCF= 33 Eeigen=-615.1277712753084 (Hartree) NormRD= 0.0000000000092 SCF= 34 Eeigen=-615.1277713189826 (Hartree) NormRD= 0.0000000000091 SCF= 35 Eeigen=-615.1277713624862 (Hartree) NormRD= 0.0000000000091 SCF= 36 Eeigen=-615.1277714058316 (Hartree) NormRD= 0.0000000000091 SCF= 37 Eeigen=-615.1277714490113 (Hartree) NormRD= 0.0000000000091 SCF= 38 Eeigen=-615.1277714920265 (Hartree) NormRD= 0.0000000000090 SCF= 39 Eeigen=-615.1277715348798 (Hartree) NormRD= 0.0000000000090 SCF= 40 Eeigen=-615.1277715775708 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.2686165884331 n= 2 l= 0 -24.2564832540176 n= 2 l= 1 -20.4089114593973 n= 3 l= 0 -2.5178524817417 n= 3 l= 1 -1.4929182215571 n= 3 l= 2 0.0589018377610 n= 4 l= 0 0.0746019677347 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -615.1277715775708 Ekin = 1057.4225060748031 EHart = 448.5102020799938 Exc = -46.7622044827858 Eec = -2507.6873510332607 Etot = Ekin + EHart + Exc + Eec Etot = -1048.5168473612496 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.07594691060500 l mu 0 1 1.18789859746609 l mu 0 2 2.29968636203284 l mu 0 3 4.11296458717358 l mu 0 4 6.56700414107338 l mu 1 0 -1.48833511355721 l mu 1 1 0.30728035809936 l mu 1 2 1.58707285221362 l mu 1 3 3.53174080871153 l mu 1 4 6.06026187582758 l mu 2 0 0.06260265593816 l mu 2 1 0.78560749348242 l mu 2 2 2.23502930420447 l mu 2 3 4.38281328134649 l mu 2 4 7.14200693121534 l mu 3 0 0.98373295622548 l mu 3 1 2.27968168804126 l mu 3 2 4.03382128168029 l mu 3 3 6.32288110957225 l mu 3 4 9.19469539270860 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5