*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 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=-568.7682727890260 (Hartree) NormRD= 1.9474332474730 SCF= 2 Eeigen=-568.0765172912962 (Hartree) NormRD= 1.7981701358557 SCF= 3 Eeigen=-567.8485699200585 (Hartree) NormRD= 1.7462782892137 SCF= 4 Eeigen=-565.3879526911109 (Hartree) NormRD= 0.9429532570892 SCF= 5 Eeigen=-573.2749971889256 (Hartree) NormRD= 0.8608531572032 SCF= 6 Eeigen=-558.3147885224456 (Hartree) NormRD= 0.0386730921125 SCF= 7 Eeigen=-557.7134474505324 (Hartree) NormRD= 0.0090591063877 SCF= 8 Eeigen=-557.3758044581010 (Hartree) NormRD= 0.0021494713174 SCF= 9 Eeigen=-557.2082810794179 (Hartree) NormRD= 0.0005094197305 SCF= 10 Eeigen=-557.1248972463087 (Hartree) NormRD= 0.0001206099307 SCF= 11 Eeigen=-557.0838704158065 (Hartree) NormRD= 0.0000285408664 SCF= 12 Eeigen=-557.0636903539774 (Hartree) NormRD= 0.0000067602297 SCF= 13 Eeigen=-557.0538283332539 (Hartree) NormRD= 0.0000016047643 SCF= 14 Eeigen=-557.0490172982752 (Hartree) NormRD= 0.0000003821741 SCF= 15 Eeigen=-557.0466731792045 (Hartree) NormRD= 0.0000000913743 SCF= 16 Eeigen=-557.0455315009984 (Hartree) NormRD= 0.0000000219422 SCF= 17 Eeigen=-557.0449754046598 (Hartree) NormRD= 0.0000000052930 SCF= 18 Eeigen=-557.0447044146043 (Hartree) NormRD= 0.0000000012826 SCF= 19 Eeigen=-557.0445722670138 (Hartree) NormRD= 0.0000000003121 SCF= 20 Eeigen=-557.0445077699721 (Hartree) NormRD= 0.0000000000763 SCF= 21 Eeigen=-557.0444979351602 (Hartree) NormRD= 0.0000000000541 SCF= 22 Eeigen=-557.0444973047289 (Hartree) NormRD= 0.0000000000528 SCF= 23 Eeigen=-557.0444972524047 (Hartree) NormRD= 0.0000000000527 SCF= 24 Eeigen=-557.0444972001325 (Hartree) NormRD= 0.0000000000526 SCF= 25 Eeigen=-557.0444971479142 (Hartree) NormRD= 0.0000000000525 SCF= 26 Eeigen=-557.0444970957499 (Hartree) NormRD= 0.0000000000524 SCF= 27 Eeigen=-557.0444970436381 (Hartree) NormRD= 0.0000000000523 SCF= 28 Eeigen=-557.0444969915777 (Hartree) NormRD= 0.0000000000522 SCF= 29 Eeigen=-557.0444969395746 (Hartree) NormRD= 0.0000000000521 SCF= 30 Eeigen=-557.0444968876233 (Hartree) NormRD= 0.0000000000520 SCF= 31 Eeigen=-557.0444968357390 (Hartree) NormRD= 0.0000000000519 SCF= 32 Eeigen=-557.0444967838772 (Hartree) NormRD= 0.0000000000518 SCF= 33 Eeigen=-557.0444967320850 (Hartree) NormRD= 0.0000000000517 SCF= 34 Eeigen=-557.0444966803512 (Hartree) NormRD= 0.0000000000516 SCF= 35 Eeigen=-557.0444966286586 (Hartree) NormRD= 0.0000000000515 SCF= 36 Eeigen=-557.0444965770259 (Hartree) NormRD= 0.0000000000514 SCF= 37 Eeigen=-557.0444965254462 (Hartree) NormRD= 0.0000000000512 SCF= 38 Eeigen=-557.0444964739115 (Hartree) NormRD= 0.0000000000511 SCF= 39 Eeigen=-557.0444964224389 (Hartree) NormRD= 0.0000000000510 SCF= 40 Eeigen=-557.0444963710142 (Hartree) NormRD= 0.0000000000509 SCF= 41 Eeigen=-557.0444963196484 (Hartree) NormRD= 0.0000000000508 SCF= 42 Eeigen=-557.0444962683266 (Hartree) NormRD= 0.0000000000507 SCF= 43 Eeigen=-557.0444962170616 (Hartree) NormRD= 0.0000000000506 SCF= 44 Eeigen=-557.0444961658469 (Hartree) NormRD= 0.0000000000505 SCF= 45 Eeigen=-557.0444961146871 (Hartree) NormRD= 0.0000000000504 SCF= 46 Eeigen=-557.0444960635742 (Hartree) NormRD= 0.0000000000503 SCF= 47 Eeigen=-557.0444960125187 (Hartree) NormRD= 0.0000000000502 SCF= 48 Eeigen=-557.0444959615138 (Hartree) NormRD= 0.0000000000501 SCF= 49 Eeigen=-557.0444959105596 (Hartree) NormRD= 0.0000000000500 SCF= 50 Eeigen=-557.0444958596605 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.2318234499768 n= 2 l= 0 -21.7762418903039 n= 2 l= 1 -18.1776462227178 n= 3 l= 0 -2.2817833379090 n= 3 l= 1 -1.3435633917314 n= 3 l= 2 0.0745662673032 n= 4 l= 0 0.2193801907522 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -557.0444958596605 Ekin = 955.8386400309133 EHart = 403.7578019198928 Exc = -43.4938365680210 Eec = -2262.8523418697077 Etot = Ekin + EHart + Exc + Eec Etot = -946.7497364869226 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.27903951535955 l mu 0 1 0.21693404042494 l mu 0 2 1.90197117017934 l mu 0 3 4.43479163575754 l mu 0 4 7.64595731348466 l mu 1 0 -1.33944974441032 l mu 1 1 0.49319525745550 l mu 1 2 2.24062421227499 l mu 1 3 4.81966903171202 l mu 1 4 8.13958406053677 l mu 2 0 0.07778202205685 l mu 2 1 1.03267880247046 l mu 2 2 2.83551172946939 l mu 2 3 5.46995500072362 l mu 2 4 8.92575890666151 l mu 3 0 1.22137861470882 l mu 3 1 2.82453549543740 l mu 3 2 5.04669500353376 l mu 3 3 7.98075966537627 l mu 3 4 11.65833543323401 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5