*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 7000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 2.10000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1403.0939777969234 (Hartree) NormRD= 23.2308217090585 SCF= 2 Eeigen=-1363.7661684695140 (Hartree) NormRD= 36.8259907503913 SCF= 3 Eeigen=-1363.6354841424675 (Hartree) NormRD= 36.7219197964867 SCF= 4 Eeigen=-1341.3579085589543 (Hartree) NormRD= 5.6856187976040 SCF= 5 Eeigen=-1327.3119143384283 (Hartree) NormRD= 1.7988859221337 SCF= 6 Eeigen=-1303.1717439315887 (Hartree) NormRD= 4.6611217693202 SCF= 7 Eeigen=-1301.6248132790649 (Hartree) NormRD= 3.3079492344082 SCF= 8 Eeigen=-1297.4318181687179 (Hartree) NormRD= 0.7010436388293 SCF= 9 Eeigen=-1296.1261261824941 (Hartree) NormRD= 0.1389678248554 SCF= 10 Eeigen=-1295.4256206876303 (Hartree) NormRD= 0.0278149989729 SCF= 11 Eeigen=-1295.1376114238028 (Hartree) NormRD= 0.0056835558343 SCF= 12 Eeigen=-1295.0035840737473 (Hartree) NormRD= 0.0011819574711 SCF= 13 Eeigen=-1294.9443908297701 (Hartree) NormRD= 0.0002523068323 SCF= 14 Eeigen=-1294.9171591521294 (Hartree) NormRD= 0.0000544469575 SCF= 15 Eeigen=-1294.9049395729612 (Hartree) NormRD= 0.0000119698622 SCF= 16 Eeigen=-1294.8993312868683 (Hartree) NormRD= 0.0000026769493 SCF= 17 Eeigen=-1294.8967614942505 (Hartree) NormRD= 0.0000006081525 SCF= 18 Eeigen=-1294.8955730025853 (Hartree) NormRD= 0.0000001401009 SCF= 19 Eeigen=-1294.8950208313208 (Hartree) NormRD= 0.0000000326701 SCF= 20 Eeigen=-1294.8947626238571 (Hartree) NormRD= 0.0000000076981 SCF= 21 Eeigen=-1294.8946412288351 (Hartree) NormRD= 0.0000000018299 SCF= 22 Eeigen=-1294.8945838424938 (Hartree) NormRD= 0.0000000004382 SCF= 23 Eeigen=-1294.8945565797083 (Hartree) NormRD= 0.0000000001056 SCF= 24 Eeigen=-1294.8945508779634 (Hartree) NormRD= 0.0000000000638 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.3598419164482 n= 2 l= 0 -53.0247191446220 n= 2 l= 1 -47.4697426709117 n= 3 l= 0 -6.6240154443778 n= 3 l= 1 -4.7662432520522 n= 3 l= 2 -1.4254590697387 n= 4 l= 0 -0.4434065615950 n= 4 l= 1 -0.1066928362356 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1294.8945508779634 Ekin = 2224.8784241595799 EHart = 965.3843960986021 Exc = -79.8234340207160 Eec = -5344.8063722018287 Etot = Ekin + EHart + Exc + Eec Etot = -2234.3669859643628 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.44249600794171 l mu 0 1 0.46842175490752 l mu 0 2 1.70447694563743 l mu 0 3 3.25882908821307 l mu 0 4 5.11621783350588 l mu 1 0 -0.10481281358070 l mu 1 1 0.71794749139635 l mu 1 2 2.03946633057310 l mu 1 3 3.78536129972480 l mu 1 4 5.91259091964858 l mu 2 0 0.33256610315769 l mu 2 1 1.22086026245497 l mu 2 2 2.70257491179903 l mu 2 3 4.69623405831693 l mu 2 4 7.10640947216063 l mu 3 0 0.76053291040742 l mu 3 1 1.84910695893241 l mu 3 2 3.46122165331826 l mu 3 3 5.61278044854272 l mu 3 4 8.24073765049771 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5