*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa8.0 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 2.303 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 8.00000 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=-23482.8488548205714 (Hartree) NormRD=435602.4899587423424 SCF= 2 Eeigen=-18897.5459253748595 (Hartree) NormRD=445335.7392741650692 SCF= 3 Eeigen=-17792.2601358261636 (Hartree) NormRD=412145.2991763091995 SCF= 4 Eeigen=-17800.1092343746750 (Hartree) NormRD=400768.1567300812458 SCF= 5 Eeigen=-18255.1035062191222 (Hartree) NormRD=187118.1432791275147 SCF= 6 Eeigen=-17450.6998346787113 (Hartree) NormRD=86759.4937445562828 SCF= 7 Eeigen=-17164.9031703668479 (Hartree) NormRD=40492.4749935405271 SCF= 8 Eeigen=-17012.4175780090482 (Hartree) NormRD=19092.3936557115449 SCF= 9 Eeigen=-16931.8878719236709 (Hartree) NormRD=9030.7139447457266 SCF= 10 Eeigen=-16895.1587256505700 (Hartree) NormRD=4284.4229566092572 SCF= 11 Eeigen=-16882.3343384925283 (Hartree) NormRD=2038.5634740231926 SCF= 12 Eeigen=-16880.8950712107508 (Hartree) NormRD=972.7065972322093 SCF= 13 Eeigen=-16883.7808886954990 (Hartree) NormRD=465.3956303868255 SCF= 14 Eeigen=-16887.4802657741420 (Hartree) NormRD=223.2380715567392 SCF= 15 Eeigen=-16890.5813564509845 (Hartree) NormRD=107.3333656077420 SCF= 16 Eeigen=-16892.7656754181044 (Hartree) NormRD= 51.7136139639369 SCF= 17 Eeigen=-16894.1621544541704 (Hartree) NormRD= 24.9625033897959 SCF= 18 Eeigen=-16895.0029966069560 (Hartree) NormRD= 12.0682607694451 SCF= 19 Eeigen=-16895.4879002177004 (Hartree) NormRD= 5.8425075533369 SCF= 20 Eeigen=-16895.7574928727736 (Hartree) NormRD= 2.8317900081087 SCF= 21 Eeigen=-16895.9012050628808 (Hartree) NormRD= 1.3739391518389 SCF= 22 Eeigen=-16895.9732418735402 (Hartree) NormRD= 0.6671761957625 SCF= 23 Eeigen=-16896.0059242073694 (Hartree) NormRD= 0.3242121298976 SCF= 24 Eeigen=-16896.0170916739335 (Hartree) NormRD= 0.1576493000366 SCF= 25 Eeigen=-16896.0179602699718 (Hartree) NormRD= 0.0766979351146 SCF= 26 Eeigen=-16896.0141247534084 (Hartree) NormRD= 0.0373308321216 SCF= 27 Eeigen=-16896.0085976084483 (Hartree) NormRD= 0.0181765793084 SCF= 28 Eeigen=-16896.0029114021891 (Hartree) NormRD= 0.0088529789053 SCF= 29 Eeigen=-16895.9977648073545 (Hartree) NormRD= 0.0043129575260 SCF= 30 Eeigen=-16895.9934186276005 (Hartree) NormRD= 0.0021015932576 SCF= 31 Eeigen=-16895.9898972213778 (Hartree) NormRD= 0.0010242161304 SCF= 32 Eeigen=-16895.9871258620005 (Hartree) NormRD= 0.0004992158307 SCF= 33 Eeigen=-16895.9849901827693 (Hartree) NormRD= 0.0002433466564 SCF= 34 Eeigen=-16895.9833703969707 (Hartree) NormRD= 0.0001186289025 SCF= 35 Eeigen=-16895.9821603406235 (Hartree) NormRD= 0.0000578329331 SCF= 36 Eeigen=-16895.9812621679084 (Hartree) NormRD= 0.0000281948834 SCF= 37 Eeigen=-16895.9806016315670 (Hartree) NormRD= 0.0000137457583 SCF= 38 Eeigen=-16895.9801192125997 (Hartree) NormRD= 0.0000067013820 SCF= 39 Eeigen=-16895.9797690547057 (Hartree) NormRD= 0.0000032670244 SCF= 40 Eeigen=-16895.9795162372102 (Hartree) NormRD= 0.0000015926798 SCF= 41 Eeigen=-16895.9793345414400 (Hartree) NormRD= 0.0000007764067 SCF= 42 Eeigen=-16895.9792044922033 (Hartree) NormRD= 0.0000003788426 SCF= 43 Eeigen=-16895.9794103438871 (Hartree) NormRD= 0.0000001848021 SCF= 44 Eeigen=-16895.9794294857165 (Hartree) NormRD= 0.0000000900207 SCF= 45 Eeigen=-16895.9791022177924 (Hartree) NormRD= 0.0000000437791 SCF= 46 Eeigen=-16895.9789899016796 (Hartree) NormRD= 0.0000000214339 SCF= 47 Eeigen=-16895.9792477563024 (Hartree) NormRD= 0.0000000104536 SCF= 48 Eeigen=-16895.9790081317515 (Hartree) NormRD= 0.0000000050614 SCF= 49 Eeigen=-16895.9789337108159 (Hartree) NormRD= 0.0000000024612 SCF= 50 Eeigen=-16895.9789091775529 (Hartree) NormRD= 0.0000000011985 SCF= 51 Eeigen=-16895.9789000325727 (Hartree) NormRD= 0.0000000005839 SCF= 52 Eeigen=-16895.9788958994541 (Hartree) NormRD= 0.0000000002845 SCF= 53 Eeigen=-16895.9788945594046 (Hartree) NormRD= 0.0000000001930 SCF= 54 Eeigen=-16895.9788942581072 (Hartree) NormRD= 0.0000000001741 SCF= 55 Eeigen=-16895.9788942028390 (Hartree) NormRD= 0.0000000001708 SCF= 56 Eeigen=-16895.9788941930747 (Hartree) NormRD= 0.0000000001702 SCF= 57 Eeigen=-16895.9788941879524 (Hartree) NormRD= 0.0000000001699 SCF= 58 Eeigen=-16895.9788941822626 (Hartree) NormRD= 0.0000000001695 SCF= 59 Eeigen=-16895.9788941760780 (Hartree) NormRD= 0.0000000001692 SCF= 60 Eeigen=-16895.9788941705156 (Hartree) NormRD= 0.0000000001688 SCF= 61 Eeigen=-16895.9788941649094 (Hartree) NormRD= 0.0000000001685 SCF= 62 Eeigen=-16895.9788941592633 (Hartree) NormRD= 0.0000000001682 SCF= 63 Eeigen=-16895.9788941541592 (Hartree) NormRD= 0.0000000001678 SCF= 64 Eeigen=-16895.9788941480256 (Hartree) NormRD= 0.0000000001675 SCF= 65 Eeigen=-16895.9788941424304 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.8399568224486 n= 2 l= 0 -752.6103500150928 n= 2 l= 1 -644.3434328438348 n= 3 l= 0 -189.5406874592135 n= 3 l= 1 -158.8015128100812 n= 3 l= 2 -127.0552671724375 n= 4 l= 0 -47.7918283388060 n= 4 l= 1 -37.5217473973603 n= 4 l= 2 -25.5749903433950 n= 4 l= 3 -12.7822567013073 n= 5 l= 0 -10.4730463792859 n= 5 l= 1 -7.2445879619013 n= 5 l= 2 -3.4231374373995 n= 5 l= 3 -0.0683927379925 n= 6 l= 0 -1.5947589374768 n= 6 l= 1 -0.8104314500546 n= 6 l= 2 -0.0711278336704 n= 7 l= 0 -0.1269533990540 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16895.9788941424304 Ekin = 30763.9977385696657 EHart = 10162.6494772157494 Exc = -448.7324303790975 Eec = -67389.3400812503824 Etot = Ekin + EHart + Exc + Eec Etot = -26911.4252958440666 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.59395077601012 l mu 0 1 -0.13069746658966 l mu 0 2 0.24867665283421 l mu 0 3 0.82659958509681 l mu 0 4 1.60417319198410 l mu 1 0 -0.80869930122683 l mu 1 1 0.00972861127927 l mu 1 2 0.41896118477050 l mu 1 3 1.05176872604908 l mu 1 4 1.88374669798619 l mu 2 0 -3.41459945046843 l mu 2 1 -0.07230117618595 l mu 2 2 0.23282735583858 l mu 2 3 0.72734601262634 l mu 2 4 1.42796154282174 l mu 3 0 -0.06622549432324 l mu 3 1 0.24702496539719 l mu 3 2 0.65898379331845 l mu 3 3 1.25179921487261 l mu 3 4 2.03034774806070 l mu 4 0 0.40201881525237 l mu 4 1 0.86186999398462 l mu 4 2 1.45009956177583 l mu 4 3 2.19146114092635 l mu 4 4 3.11062962366723 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5