*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9389.6410659328903 (Hartree) NormRD=117671.4943254436803 SCF= 2 Eeigen=-8810.7498595676334 (Hartree) NormRD=109896.8998454612447 SCF= 3 Eeigen=-8807.2053180068360 (Hartree) NormRD=106371.3845022820315 SCF= 4 Eeigen=-8991.8464955622512 (Hartree) NormRD=35691.9150876397543 SCF= 5 Eeigen=-8275.1216784681728 (Hartree) NormRD=11221.5465738752409 SCF= 6 Eeigen=-8072.3930127416616 (Hartree) NormRD=3796.6372175091574 SCF= 7 Eeigen=-8034.3690394004689 (Hartree) NormRD=1289.9194446782715 SCF= 8 Eeigen=-8032.4132387181235 (Hartree) NormRD=442.2357837015954 SCF= 9 Eeigen=-8028.1777465776813 (Hartree) NormRD=153.1778058867573 SCF= 10 Eeigen=-8027.0254346227603 (Hartree) NormRD= 53.4341054060739 SCF= 11 Eeigen=-8025.0949184091724 (Hartree) NormRD= 18.7401632784160 SCF= 12 Eeigen=-8024.5306780979317 (Hartree) NormRD= 6.5981781132520 SCF= 13 Eeigen=-8023.6030879801001 (Hartree) NormRD= 2.3292315697639 SCF= 14 Eeigen=-8023.4250995334614 (Hartree) NormRD= 0.8242351287775 SCF= 15 Eeigen=-8022.9967826617167 (Hartree) NormRD= 0.2920423026145 SCF= 16 Eeigen=-8022.9751225176769 (Hartree) NormRD= 0.1036708157292 SCF= 17 Eeigen=-8022.7758762204230 (Hartree) NormRD= 0.0368115894324 SCF= 18 Eeigen=-8022.7986627864911 (Hartree) NormRD= 0.0130958273859 SCF= 19 Eeigen=-8022.7021625938769 (Hartree) NormRD= 0.0046554239095 SCF= 20 Eeigen=-8022.7295975233828 (Hartree) NormRD= 0.0016590898470 SCF= 21 Eeigen=-8022.6804255943143 (Hartree) NormRD= 0.0005900501170 SCF= 22 Eeigen=-8022.7018961849744 (Hartree) NormRD= 0.0002106853172 SCF= 23 Eeigen=-8022.6756077433538 (Hartree) NormRD= 0.0000749273239 SCF= 24 Eeigen=-8022.6902364436028 (Hartree) NormRD= 0.0000268329883 SCF= 25 Eeigen=-8022.6756310767023 (Hartree) NormRD= 0.0000095421961 SCF= 26 Eeigen=-8022.6849941665059 (Hartree) NormRD= 0.0000034369115 SCF= 27 Eeigen=-8022.6766552896534 (Hartree) NormRD= 0.0000012237750 SCF= 28 Eeigen=-8022.6824600579203 (Hartree) NormRD= 0.0000004463145 SCF= 29 Eeigen=-8022.6776112466505 (Hartree) NormRD= 0.0000001600103 SCF= 30 Eeigen=-8022.6811531196654 (Hartree) NormRD= 0.0000000600225 SCF= 31 Eeigen=-8022.6783000110227 (Hartree) NormRD= 0.0000000220211 SCF= 32 Eeigen=-8022.6804358924765 (Hartree) NormRD= 0.0000000087686 SCF= 33 Eeigen=-8022.6787485977466 (Hartree) NormRD= 0.0000000034176 SCF= 34 Eeigen=-8022.6800312354171 (Hartree) NormRD= 0.0000000015153 SCF= 35 Eeigen=-8022.6790269422627 (Hartree) NormRD= 0.0000000006602 SCF= 36 Eeigen=-8022.6797961238117 (Hartree) NormRD= 0.0000000003337 SCF= 37 Eeigen=-8022.6794014829120 (Hartree) NormRD= 0.0000000000657 SCF= 38 Eeigen=-8022.6794236309825 (Hartree) NormRD= 0.0000000000519 SCF= 39 Eeigen=-8022.6794245132041 (Hartree) NormRD= 0.0000000000512 SCF= 40 Eeigen=-8022.6794246617119 (Hartree) NormRD= 0.0000000000511 SCF= 41 Eeigen=-8022.6794248095503 (Hartree) NormRD= 0.0000000000510 SCF= 42 Eeigen=-8022.6794249567110 (Hartree) NormRD= 0.0000000000509 SCF= 43 Eeigen=-8022.6794251032470 (Hartree) NormRD= 0.0000000000507 SCF= 44 Eeigen=-8022.6794252491327 (Hartree) NormRD= 0.0000000000506 SCF= 45 Eeigen=-8022.6794253943453 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2097.0052256568042 n= 2 l= 0 -352.6586110987867 n= 2 l= 1 -313.1257643661235 n= 3 l= 0 -78.9823400090942 n= 3 l= 1 -66.9802319246705 n= 3 l= 2 -51.2716568288699 n= 4 l= 0 -15.5239706141134 n= 4 l= 1 -11.5669095145149 n= 4 l= 2 -6.0776808075716 n= 4 l= 3 -0.0848117478041 n= 5 l= 0 -1.8791384544918 n= 5 l= 1 -0.9636379318559 n= 6 l= 0 -0.1252369833567 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8022.6794253943453 Ekin = 14186.2162939746977 EHart = 5132.4023059114124 Exc = -270.0763683177651 Eec = -32115.2739532835476 Etot = Ekin + EHart + Exc + Eec Etot = -13066.7317217152031 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.87799554008264 l mu 0 1 -0.12855330943294 l mu 0 2 0.22374404287344 l mu 0 3 0.76556729750451 l mu 0 4 1.50850351914748 l mu 1 0 -0.96160510156182 l mu 1 1 0.00288611811896 l mu 1 2 0.37422948114557 l mu 1 3 0.96130756190265 l mu 1 4 1.74702709034367 l mu 2 0 -0.01681183792758 l mu 2 1 0.23215784124476 l mu 2 2 0.68165365559544 l mu 2 3 1.32669675252116 l mu 2 4 2.15598179219327 l mu 3 0 -0.06834401380356 l mu 3 1 0.25780442162869 l mu 3 2 0.66435038264076 l mu 3 3 1.24929990616434 l mu 3 4 2.03063209097029 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5