*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V7.0 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 2.197 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 7.00000 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=-568.8614569809441 (Hartree) NormRD= 1.7776509528708 SCF= 2 Eeigen=-568.1756559634086 (Hartree) NormRD= 1.6386671422390 SCF= 3 Eeigen=-568.0569246282969 (Hartree) NormRD= 1.5937241130619 SCF= 4 Eeigen=-565.7684981845264 (Hartree) NormRD= 0.3612328354942 SCF= 5 Eeigen=-564.5030521471284 (Hartree) NormRD= 0.1512942630331 SCF= 6 Eeigen=-563.7043223449078 (Hartree) NormRD= 0.0314770679271 SCF= 7 Eeigen=-563.6050141694921 (Hartree) NormRD= 0.0070502527514 SCF= 8 Eeigen=-563.5068113767669 (Hartree) NormRD= 0.0015886154010 SCF= 9 Eeigen=-563.4809956411455 (Hartree) NormRD= 0.0003681181584 SCF= 10 Eeigen=-563.4665245991695 (Hartree) NormRD= 0.0000861283790 SCF= 11 Eeigen=-563.4614480650794 (Hartree) NormRD= 0.0000204023594 SCF= 12 Eeigen=-563.4590823387721 (Hartree) NormRD= 0.0000048655959 SCF= 13 Eeigen=-563.4581500406593 (Hartree) NormRD= 0.0000011675836 SCF= 14 Eeigen=-563.4577410514617 (Hartree) NormRD= 0.0000002813449 SCF= 15 Eeigen=-563.4575721593339 (Hartree) NormRD= 0.0000000680168 SCF= 16 Eeigen=-563.4575000507353 (Hartree) NormRD= 0.0000000164950 SCF= 17 Eeigen=-563.4574687742295 (Hartree) NormRD= 0.0000000040069 SCF= 18 Eeigen=-563.4574558944586 (Hartree) NormRD= 0.0000000009750 SCF= 19 Eeigen=-563.4574503117300 (Hartree) NormRD= 0.0000000002376 SCF= 20 Eeigen=-563.4574480259848 (Hartree) NormRD= 0.0000000000610 SCF= 21 Eeigen=-563.4574477864288 (Hartree) NormRD= 0.0000000000475 SCF= 22 Eeigen=-563.4574477737816 (Hartree) NormRD= 0.0000000000468 SCF= 23 Eeigen=-563.4574477720084 (Hartree) NormRD= 0.0000000000467 SCF= 24 Eeigen=-563.4574477702367 (Hartree) NormRD= 0.0000000000466 SCF= 25 Eeigen=-563.4574477684600 (Hartree) NormRD= 0.0000000000466 SCF= 26 Eeigen=-563.4574477666766 (Hartree) NormRD= 0.0000000000465 SCF= 27 Eeigen=-563.4574477649231 (Hartree) NormRD= 0.0000000000464 SCF= 28 Eeigen=-563.4574477631547 (Hartree) NormRD= 0.0000000000463 SCF= 29 Eeigen=-563.4574477613793 (Hartree) NormRD= 0.0000000000462 SCF= 30 Eeigen=-563.4574477596334 (Hartree) NormRD= 0.0000000000461 SCF= 31 Eeigen=-563.4574477578720 (Hartree) NormRD= 0.0000000000460 SCF= 32 Eeigen=-563.4574477561184 (Hartree) NormRD= 0.0000000000459 SCF= 33 Eeigen=-563.4574477543655 (Hartree) NormRD= 0.0000000000458 SCF= 34 Eeigen=-563.4574477526016 (Hartree) NormRD= 0.0000000000457 SCF= 35 Eeigen=-563.4574477508540 (Hartree) NormRD= 0.0000000000456 SCF= 36 Eeigen=-563.4574477491105 (Hartree) NormRD= 0.0000000000455 SCF= 37 Eeigen=-563.4574477473572 (Hartree) NormRD= 0.0000000000454 SCF= 38 Eeigen=-563.4574477456168 (Hartree) NormRD= 0.0000000000453 SCF= 39 Eeigen=-563.4574477438692 (Hartree) NormRD= 0.0000000000452 SCF= 40 Eeigen=-563.4574477421326 (Hartree) NormRD= 0.0000000000452 SCF= 41 Eeigen=-563.4574477403925 (Hartree) NormRD= 0.0000000000451 SCF= 42 Eeigen=-563.4574477386559 (Hartree) NormRD= 0.0000000000450 SCF= 43 Eeigen=-563.4574477369144 (Hartree) NormRD= 0.0000000000449 SCF= 44 Eeigen=-563.4574477351853 (Hartree) NormRD= 0.0000000000448 SCF= 45 Eeigen=-563.4574477334544 (Hartree) NormRD= 0.0000000000447 SCF= 46 Eeigen=-563.4574477317256 (Hartree) NormRD= 0.0000000000446 SCF= 47 Eeigen=-563.4574477299975 (Hartree) NormRD= 0.0000000000445 SCF= 48 Eeigen=-563.4574477282739 (Hartree) NormRD= 0.0000000000444 SCF= 49 Eeigen=-563.4574477265498 (Hartree) NormRD= 0.0000000000443 SCF= 50 Eeigen=-563.4574477248249 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.5330649397676 n= 2 l= 0 -22.0650353269372 n= 2 l= 1 -18.4668808404222 n= 3 l= 0 -2.5381119406552 n= 3 l= 1 -1.5947866297188 n= 3 l= 2 -0.1695940374776 n= 4 l= 0 -0.1531181884129 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -563.4574477248249 Ekin = 953.6997236148873 EHart = 397.8618562749969 Exc = -43.1788831465037 Eec = -2255.7410780543469 Etot = Ekin + EHart + Exc + Eec Etot = -947.3583813109664 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.53512877978305 l mu 0 1 -0.15400667409052 l mu 0 2 0.28890622024398 l mu 0 3 0.97510409039465 l mu 0 4 1.92564121034344 l mu 1 0 -1.59040676561954 l mu 1 1 -0.00694107350644 l mu 1 2 0.43205840689776 l mu 1 3 1.14484459143221 l mu 1 4 2.11480791098727 l mu 2 0 -0.16702711176675 l mu 2 1 0.21453680498703 l mu 2 2 0.71943733817554 l mu 2 3 1.46716796076486 l mu 2 4 2.45526606383275 l mu 3 0 0.36360685292264 l mu 3 1 0.88794398195170 l mu 3 2 1.60404775424854 l mu 3 3 2.51854338679157 l mu 3 4 3.64236660659467 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5