*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-23482.8778810828044 (Hartree) NormRD=435678.1548527788837 SCF= 2 Eeigen=-18897.8677438226077 (Hartree) NormRD=445402.6083823220688 SCF= 3 Eeigen=-17792.7208578870486 (Hartree) NormRD=412137.7167111975723 SCF= 4 Eeigen=-17800.5537059377202 (Hartree) NormRD=400782.9479338318924 SCF= 5 Eeigen=-18255.8032717626920 (Hartree) NormRD=187131.0035056127526 SCF= 6 Eeigen=-17452.3928453673252 (Hartree) NormRD=86761.6864553346240 SCF= 7 Eeigen=-17166.1319000310141 (Hartree) NormRD=40492.5130701654125 SCF= 8 Eeigen=-17013.1412144285969 (Hartree) NormRD=19092.5679890407155 SCF= 9 Eeigen=-16932.3574393404378 (Hartree) NormRD=9030.8628700514546 SCF= 10 Eeigen=-16895.5070618315949 (Hartree) NormRD=4284.5008476327530 SCF= 11 Eeigen=-16882.6308156650848 (Hartree) NormRD=2038.5878112927558 SCF= 12 Eeigen=-16881.1956801803681 (Hartree) NormRD=972.7055310241284 SCF= 13 Eeigen=-16884.1682163078112 (Hartree) NormRD=465.3797342593145 SCF= 14 Eeigen=-16888.0688098733626 (Hartree) NormRD=223.2214021294417 SCF= 15 Eeigen=-16891.4718739623713 (Hartree) NormRD=107.3200845082952 SCF= 16 Eeigen=-16894.0066588743975 (Hartree) NormRD= 51.7043587034221 SCF= 17 Eeigen=-16895.7428623800006 (Hartree) NormRD= 24.9567133055325 SCF= 18 Eeigen=-16896.8773068766677 (Hartree) NormRD= 12.0650217384951 SCF= 19 Eeigen=-16897.5985034076330 (Hartree) NormRD= 5.8407486889100 SCF= 20 Eeigen=-16898.0491240769952 (Hartree) NormRD= 2.8308632687015 SCF= 21 Eeigen=-16898.3279648488642 (Hartree) NormRD= 1.3734382239867 SCF= 22 Eeigen=-16898.4993883123498 (Hartree) NormRD= 0.6669245353629 SCF= 23 Eeigen=-16898.6037750143732 (Hartree) NormRD= 0.3240893055281 SCF= 24 Eeigen=-16898.6675274209847 (Hartree) NormRD= 0.1575882098127 SCF= 25 Eeigen=-16898.7058439404427 (Hartree) NormRD= 0.0767102147712 SCF= 26 Eeigen=-16898.7293526084904 (Hartree) NormRD= 0.0373362461710 SCF= 27 Eeigen=-16898.7431268056789 (Hartree) NormRD= 0.0181790202680 SCF= 28 Eeigen=-16898.7510917989857 (Hartree) NormRD= 0.0088541058816 SCF= 29 Eeigen=-16898.7556009348955 (Hartree) NormRD= 0.0043134920204 SCF= 30 Eeigen=-16898.7580714570722 (Hartree) NormRD= 0.0021018525972 SCF= 31 Eeigen=-16898.7593634151999 (Hartree) NormRD= 0.0010243447269 SCF= 32 Eeigen=-16898.7599902812653 (Hartree) NormRD= 0.0004992809425 SCF= 33 Eeigen=-16898.7602504143615 (Hartree) NormRD= 0.0002433801172 SCF= 34 Eeigen=-16898.7603130841526 (Hartree) NormRD= 0.0001186464607 SCF= 35 Eeigen=-16898.7602864307155 (Hartree) NormRD= 0.0000578421299 SCF= 36 Eeigen=-16898.7602225936753 (Hartree) NormRD= 0.0000281997339 SCF= 37 Eeigen=-16898.7601493947950 (Hartree) NormRD= 0.0000137483268 SCF= 38 Eeigen=-16898.7600803674723 (Hartree) NormRD= 0.0000067027451 SCF= 39 Eeigen=-16898.7600210776291 (Hartree) NormRD= 0.0000032677483 SCF= 40 Eeigen=-16898.7599728944369 (Hartree) NormRD= 0.0000015930640 SCF= 41 Eeigen=-16898.7599351635981 (Hartree) NormRD= 0.0000007766104 SCF= 42 Eeigen=-16898.7599064035276 (Hartree) NormRD= 0.0000003785805 SCF= 43 Eeigen=-16898.7598842305888 (Hartree) NormRD= 0.0000001845386 SCF= 44 Eeigen=-16898.7598688941289 (Hartree) NormRD= 0.0000000899496 SCF= 45 Eeigen=-16898.7598576252421 (Hartree) NormRD= 0.0000000438418 SCF= 46 Eeigen=-16898.7598495244893 (Hartree) NormRD= 0.0000000213675 SCF= 47 Eeigen=-16898.7598437859815 (Hartree) NormRD= 0.0000000104134 SCF= 48 Eeigen=-16898.7598397691654 (Hartree) NormRD= 0.0000000050747 SCF= 49 Eeigen=-16898.7598369868938 (Hartree) NormRD= 0.0000000024729 SCF= 50 Eeigen=-16898.7598350792941 (Hartree) NormRD= 0.0000000012049 SCF= 51 Eeigen=-16898.7598337856798 (Hartree) NormRD= 0.0000000005871 SCF= 52 Eeigen=-16898.7598329173452 (Hartree) NormRD= 0.0000000002860 SCF= 53 Eeigen=-16898.7598325795407 (Hartree) NormRD= 0.0000000001936 SCF= 54 Eeigen=-16898.7598325031431 (Hartree) NormRD= 0.0000000001745 SCF= 55 Eeigen=-16898.7598324891478 (Hartree) NormRD= 0.0000000001710 SCF= 56 Eeigen=-16898.7598324866995 (Hartree) NormRD= 0.0000000001705 SCF= 57 Eeigen=-16898.7598324847604 (Hartree) NormRD= 0.0000000001701 SCF= 58 Eeigen=-16898.7598324838582 (Hartree) NormRD= 0.0000000001698 SCF= 59 Eeigen=-16898.7598324819264 (Hartree) NormRD= 0.0000000001694 SCF= 60 Eeigen=-16898.7598324805404 (Hartree) NormRD= 0.0000000001691 SCF= 61 Eeigen=-16898.7598324796090 (Hartree) NormRD= 0.0000000001688 SCF= 62 Eeigen=-16898.7598324777136 (Hartree) NormRD= 0.0000000001684 SCF= 63 Eeigen=-16898.7598324763530 (Hartree) NormRD= 0.0000000001681 SCF= 64 Eeigen=-16898.7598324748797 (Hartree) NormRD= 0.0000000001677 SCF= 65 Eeigen=-16898.7598324735009 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.9134078109373 n= 2 l= 0 -752.6536902660487 n= 2 l= 1 -644.3819212500721 n= 3 l= 0 -189.5718355206662 n= 3 l= 1 -158.8367399681170 n= 3 l= 2 -127.0835919346011 n= 4 l= 0 -47.8200137293907 n= 4 l= 1 -37.5523675679836 n= 4 l= 2 -25.6045033957363 n= 4 l= 3 -12.8088911325714 n= 5 l= 0 -10.5007402660812 n= 5 l= 1 -7.2731724759757 n= 5 l= 2 -3.4514469888369 n= 5 l= 3 -0.0950089009814 n= 6 l= 0 -1.6220299118460 n= 6 l= 1 -0.8370172264852 n= 6 l= 2 -0.0952259286516 n= 7 l= 0 -0.1519718766984 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16898.7598324735009 Ekin = 30763.4740384505640 EHart = 10160.4206511784141 Exc = -448.7055437470224 Eec = -67387.1743322476541 Etot = Ekin + EHart + Exc + Eec Etot = -26911.9851863656986 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.62119853187083 l mu 0 1 -0.15537225241572 l mu 0 2 0.06332905574212 l mu 0 3 0.32754372209375 l mu 0 4 0.70497626686247 l mu 1 0 -0.83522980702392 l mu 1 1 -0.04000388694849 l mu 1 2 0.15020206288752 l mu 1 3 0.44613084109030 l mu 1 4 0.85171217173268 l mu 2 0 -3.44268114912326 l mu 2 1 -0.09636742626711 l mu 2 2 0.08808933530657 l mu 2 3 0.31878379422799 l mu 2 4 0.65822566614033 l mu 3 0 -0.09276885711425 l mu 3 1 0.12508842669359 l mu 3 2 0.32878967051046 l mu 3 3 0.62679116408070 l mu 3 4 1.01773901516328 l mu 4 0 0.21554693322405 l mu 4 1 0.46119036772399 l mu 4 2 0.78318652290894 l mu 4 3 1.17794333167960 l mu 4 4 1.65023647283935 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5