*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< 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 2.485 grid.num 12000 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 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 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 10.00000 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=-14658.9479810502016 (Hartree) NormRD=215459.5533895501285 SCF= 2 Eeigen=-12535.6307278577005 (Hartree) NormRD=219392.6003718090651 SCF= 3 Eeigen=-12310.6588718587609 (Hartree) NormRD=206193.5652024889423 SCF= 4 Eeigen=-12323.1745265989339 (Hartree) NormRD=199140.1472881493391 SCF= 5 Eeigen=-12639.3062769072021 (Hartree) NormRD=93530.0972453891882 SCF= 6 Eeigen=-12223.8578055225335 (Hartree) NormRD=41013.1045108747057 SCF= 7 Eeigen=-11499.8068575230755 (Hartree) NormRD=20128.2602741072587 SCF= 8 Eeigen=-11375.5440985887235 (Hartree) NormRD=9445.7047728744747 SCF= 9 Eeigen=-11317.7413690300455 (Hartree) NormRD=4445.9172495561088 SCF= 10 Eeigen=-11295.2804411098714 (Hartree) NormRD=2099.8398972671885 SCF= 11 Eeigen=-11289.3036399521770 (Hartree) NormRD=995.3617368647667 SCF= 12 Eeigen=-11289.8507149660109 (Hartree) NormRD=473.4910564315095 SCF= 13 Eeigen=-11292.2580221777007 (Hartree) NormRD=225.9816569509692 SCF= 14 Eeigen=-11294.5949682880437 (Hartree) NormRD=108.1753086078305 SCF= 15 Eeigen=-11296.2681270767098 (Hartree) NormRD= 51.9201127988208 SCF= 16 Eeigen=-11297.2812056066941 (Hartree) NormRD= 24.9798331175148 SCF= 17 Eeigen=-11297.8227793011538 (Hartree) NormRD= 12.0425259471068 SCF= 18 Eeigen=-11298.0749303180128 (Hartree) NormRD= 5.8160438051463 SCF= 19 Eeigen=-11298.1676639003417 (Hartree) NormRD= 2.8135031239609 SCF= 20 Eeigen=-11298.1790319416341 (Hartree) NormRD= 1.3626481664265 SCF= 21 Eeigen=-11298.1530345606843 (Hartree) NormRD= 0.6606992374942 SCF= 22 Eeigen=-11298.1139940092798 (Hartree) NormRD= 0.3206501244918 SCF= 23 Eeigen=-11298.0733300166030 (Hartree) NormRD= 0.1557406565196 SCF= 24 Eeigen=-11298.0366877302713 (Hartree) NormRD= 0.0756935126821 SCF= 25 Eeigen=-11298.0057101016682 (Hartree) NormRD= 0.0368089451210 SCF= 26 Eeigen=-11297.9808677935671 (Hartree) NormRD= 0.0179078762344 SCF= 27 Eeigen=-11297.9614522764241 (Hartree) NormRD= 0.0087155574236 SCF= 28 Eeigen=-11297.9465901853946 (Hartree) NormRD= 0.0042430320201 SCF= 29 Eeigen=-11297.9353935045037 (Hartree) NormRD= 0.0020661497252 SCF= 30 Eeigen=-11297.9270628183622 (Hartree) NormRD= 0.0010063055649 SCF= 31 Eeigen=-11297.9209262406566 (Hartree) NormRD= 0.0004901875214 SCF= 32 Eeigen=-11297.9164428322565 (Hartree) NormRD= 0.0002388050736 SCF= 33 Eeigen=-11297.9131896062136 (Hartree) NormRD= 0.0001163485328 SCF= 34 Eeigen=-11297.9108427016436 (Hartree) NormRD= 0.0000566896300 SCF= 35 Eeigen=-11297.9091580667828 (Hartree) NormRD= 0.0000276224882 SCF= 36 Eeigen=-11297.9079540635030 (Hartree) NormRD= 0.0000134595671 SCF= 37 Eeigen=-11297.9070968495816 (Hartree) NormRD= 0.0000065584691 SCF= 38 Eeigen=-11297.9064886065153 (Hartree) NormRD= 0.0000031957445 SCF= 39 Eeigen=-11297.9060583317187 (Hartree) NormRD= 0.0000015571692 SCF= 40 Eeigen=-11297.9057547863376 (Hartree) NormRD= 0.0000007587357 SCF= 41 Eeigen=-11297.9055411781610 (Hartree) NormRD= 0.0000003696866 SCF= 42 Eeigen=-11297.9053912031413 (Hartree) NormRD= 0.0000001801206 SCF= 43 Eeigen=-11297.9052861271648 (Hartree) NormRD= 0.0000000877562 SCF= 44 Eeigen=-11297.9052126529405 (Hartree) NormRD= 0.0000000427540 SCF= 45 Eeigen=-11297.9051613705360 (Hartree) NormRD= 0.0000000208285 SCF= 46 Eeigen=-11297.9051256391813 (Hartree) NormRD= 0.0000000101466 SCF= 47 Eeigen=-11297.9051007840681 (Hartree) NormRD= 0.0000000049427 SCF= 48 Eeigen=-11297.9050835217531 (Hartree) NormRD= 0.0000000024077 SCF= 49 Eeigen=-11297.9050715508929 (Hartree) NormRD= 0.0000000011728 SCF= 50 Eeigen=-11297.9050632616545 (Hartree) NormRD= 0.0000000005712 SCF= 51 Eeigen=-11297.9050575300662 (Hartree) NormRD= 0.0000000002782 SCF= 52 Eeigen=-11297.9050552694207 (Hartree) NormRD= 0.0000000001905 SCF= 53 Eeigen=-11297.9050547520219 (Hartree) NormRD= 0.0000000001726 SCF= 54 Eeigen=-11297.9050546583203 (Hartree) NormRD= 0.0000000001695 SCF= 55 Eeigen=-11297.9050546423259 (Hartree) NormRD= 0.0000000001689 SCF= 56 Eeigen=-11297.9050546321250 (Hartree) NormRD= 0.0000000001686 SCF= 57 Eeigen=-11297.9050546219478 (Hartree) NormRD= 0.0000000001683 SCF= 58 Eeigen=-11297.9050546117396 (Hartree) NormRD= 0.0000000001679 SCF= 59 Eeigen=-11297.9050546015442 (Hartree) NormRD= 0.0000000001676 SCF= 60 Eeigen=-11297.9050545914070 (Hartree) NormRD= 0.0000000001672 SCF= 61 Eeigen=-11297.9050545812515 (Hartree) NormRD= 0.0000000001669 SCF= 62 Eeigen=-11297.9050545711088 (Hartree) NormRD= 0.0000000001666 SCF= 63 Eeigen=-11297.9050545609934 (Hartree) NormRD= 0.0000000001662 SCF= 64 Eeigen=-11297.9050545508853 (Hartree) NormRD= 0.0000000001659 SCF= 65 Eeigen=-11297.9050545407608 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.2990778963658 n= 2 l= 0 -502.6164835937772 n= 2 l= 1 -438.5205297730477 n= 3 l= 0 -118.0470610458041 n= 3 l= 1 -99.3528232939064 n= 3 l= 2 -77.8616742141551 n= 4 l= 0 -25.2927069595441 n= 4 l= 1 -19.1315320412974 n= 4 l= 2 -11.2943920865111 n= 4 l= 3 -2.5436841637356 n= 5 l= 0 -3.7040297166970 n= 5 l= 1 -2.0755911392302 n= 5 l= 2 -0.2351757558834 n= 6 l= 0 -0.2146555295841 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11297.9050545407608 Ekin = 20480.3771852241625 EHart = 7179.3684059732159 Exc = -344.8996117333859 Eec = -45679.1468442730329 Etot = Ekin + EHart + Exc + Eec Etot = -18364.3008648090399 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.70236616629386 l mu 0 1 -0.25940649326921 l mu 0 2 0.05588917118624 l mu 0 3 0.32391414750645 l mu 0 4 0.72610579432091 l mu 1 0 -2.07280959605891 l mu 1 1 -0.03173236375194 l mu 1 2 0.16209826760958 l mu 1 3 0.47544524830368 l mu 1 4 0.91888939195879 l mu 2 0 -0.23262644644075 l mu 2 1 0.11269865515780 l mu 2 2 0.35155332751017 l mu 2 3 0.71981732494090 l mu 2 4 1.20856482955464 l mu 3 0 0.19697798424023 l mu 3 1 0.44503206015550 l mu 3 2 0.77853374539997 l mu 3 3 1.19600045739727 l mu 3 4 1.70598194043408 l mu 4 0 0.30375914800982 l mu 4 1 0.62704496780892 l mu 4 2 1.04751708034565 l mu 4 3 1.56257545540573 l mu 4 4 2.17050454354627 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5