*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt7.0_2 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 4.00000 <<< 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 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19122.4856056144708 (Hartree) NormRD=155835.1219066306658 SCF= 2 Eeigen=-15162.8483461969208 (Hartree) NormRD=212703.6173839906114 SCF= 3 Eeigen=-12157.8510825747526 (Hartree) NormRD=208648.6041188926320 SCF= 4 Eeigen=-12184.5877391917929 (Hartree) NormRD=186332.4050081790483 SCF= 5 Eeigen=-12391.8945084931875 (Hartree) NormRD=41513.8706820558509 SCF= 6 Eeigen=-11230.5652266862562 (Hartree) NormRD=4988.7506670516932 SCF= 7 Eeigen=-11078.2445374465224 (Hartree) NormRD=317.3706372864233 SCF= 8 Eeigen=-11303.9392581483844 (Hartree) NormRD= 27.1690659523071 SCF= 9 Eeigen=-11062.7765386508672 (Hartree) NormRD= 14.8792917502891 SCF= 10 Eeigen=-11388.1082470339825 (Hartree) NormRD= 20.5657414469385 SCF= 11 Eeigen=-11219.9715096264063 (Hartree) NormRD= 0.6306917266411 SCF= 12 Eeigen=-11181.6281469287569 (Hartree) NormRD= 0.0465609087494 SCF= 13 Eeigen=-11178.4306220704293 (Hartree) NormRD= 0.0161146442627 SCF= 14 Eeigen=-11179.5418003798950 (Hartree) NormRD= 0.0026446248498 SCF= 15 Eeigen=-11179.5465400558151 (Hartree) NormRD= 0.0002521308997 SCF= 16 Eeigen=-11179.8000666035950 (Hartree) NormRD= 0.0000217792061 SCF= 17 Eeigen=-11179.6403218821579 (Hartree) NormRD= 0.0000083693100 SCF= 18 Eeigen=-11179.8597227568243 (Hartree) NormRD= 0.0000092369780 SCF= 19 Eeigen=-11179.7360903925128 (Hartree) NormRD= 0.0000000234693 SCF= 20 Eeigen=-11179.7433367186823 (Hartree) NormRD= 0.0000000077355 SCF= 21 Eeigen=-11179.7469857852084 (Hartree) NormRD= 0.0000000072053 SCF= 22 Eeigen=-11179.7391106032665 (Hartree) NormRD= 0.0000000087227 SCF= 23 Eeigen=-11179.7432506169916 (Hartree) NormRD= 0.0000000000447 SCF= 24 Eeigen=-11179.7434332905377 (Hartree) NormRD= 0.0000000000616 SCF= 25 Eeigen=-11179.7434213575834 (Hartree) NormRD= 0.0000000000681 SCF= 26 Eeigen=-11179.7434201908782 (Hartree) NormRD= 0.0000000000677 SCF= 27 Eeigen=-11179.7434190332442 (Hartree) NormRD= 0.0000000000674 SCF= 28 Eeigen=-11179.7434178615767 (Hartree) NormRD= 0.0000000000670 SCF= 29 Eeigen=-11179.7434166927505 (Hartree) NormRD= 0.0000000000666 SCF= 30 Eeigen=-11179.7434155299597 (Hartree) NormRD= 0.0000000000663 SCF= 31 Eeigen=-11179.7434143915380 (Hartree) NormRD= 0.0000000000659 SCF= 32 Eeigen=-11179.7434132288436 (Hartree) NormRD= 0.0000000000656 SCF= 33 Eeigen=-11179.7434120910257 (Hartree) NormRD= 0.0000000000652 SCF= 34 Eeigen=-11179.7434109400128 (Hartree) NormRD= 0.0000000000649 SCF= 35 Eeigen=-11179.7434098045305 (Hartree) NormRD= 0.0000000000645 SCF= 36 Eeigen=-11179.7434086699941 (Hartree) NormRD= 0.0000000000642 SCF= 37 Eeigen=-11179.7434075438396 (Hartree) NormRD= 0.0000000000638 SCF= 38 Eeigen=-11179.7434064175504 (Hartree) NormRD= 0.0000000000635 SCF= 39 Eeigen=-11179.7434052611807 (Hartree) NormRD= 0.0000000000632 SCF= 40 Eeigen=-11179.7434041289307 (Hartree) NormRD= 0.0000000000628 SCF= 41 Eeigen=-11179.7434030147924 (Hartree) NormRD= 0.0000000000625 SCF= 42 Eeigen=-11179.7434018931035 (Hartree) NormRD= 0.0000000000621 SCF= 43 Eeigen=-11179.7434007782704 (Hartree) NormRD= 0.0000000000618 SCF= 44 Eeigen=-11179.7433996649143 (Hartree) NormRD= 0.0000000000615 SCF= 45 Eeigen=-11179.7433985658317 (Hartree) NormRD= 0.0000000000612 SCF= 46 Eeigen=-11179.7433974459818 (Hartree) NormRD= 0.0000000000608 SCF= 47 Eeigen=-11179.7433963491549 (Hartree) NormRD= 0.0000000000605 SCF= 48 Eeigen=-11179.7433952422980 (Hartree) NormRD= 0.0000000000602 SCF= 49 Eeigen=-11179.7433941332292 (Hartree) NormRD= 0.0000000000599 SCF= 50 Eeigen=-11179.7433930471416 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8927944591169 n= 2 l= 0 -494.9851364919393 n= 2 l= 1 -430.9433017166679 n= 3 l= 0 -118.0608284117319 n= 3 l= 1 -99.3766467642327 n= 3 l= 2 -77.6418370400285 n= 4 l= 0 -24.9682642398374 n= 4 l= 1 -18.8392001245148 n= 4 l= 2 -11.0723141221327 n= 4 l= 3 -2.8040392063003 n= 5 l= 0 -3.7208464859173 n= 5 l= 1 -2.1011263595709 n= 5 l= 2 -0.2708295636139 n= 6 l= 0 -0.2298367648571 n= 6 l= 1 -0.0180660524664 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11179.7433930471416 Ekin = 20234.4898343212735 EHart = 7155.8586772296640 Exc = -249.1034078791344 Eec = -45408.6965882357472 Etot = Ekin + EHart + Exc + Eec Etot = -18267.4514845639424 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.71851112613026 l mu 0 1 -0.26448401637587 l mu 0 2 0.20141541553282 l mu 0 3 0.84816717436157 l mu 0 4 1.75413160584607 l mu 1 0 -2.09792926217899 l mu 1 1 -0.02752826218800 l mu 1 2 0.39585943563645 l mu 1 3 1.10229995466017 l mu 1 4 2.06305446014214 l mu 2 0 -0.26856506449894 l mu 2 1 0.22871205742232 l mu 2 2 0.77974571479879 l mu 2 3 1.59958282117454 l mu 2 4 2.66947981457258 l mu 3 0 0.35102059029751 l mu 3 1 0.80351487789671 l mu 3 2 1.41304288729741 l mu 3 3 2.26763095031898 l mu 3 4 3.39049926338998 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5