*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 9.00000 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=-30148.0962560036678 (Hartree) NormRD=674390.4982551909052 SCF= 2 Eeigen=-23964.7064466669690 (Hartree) NormRD=661042.3474937265273 SCF= 3 Eeigen=-21621.6184498273506 (Hartree) NormRD=553377.1193071359303 SCF= 4 Eeigen=-21357.1046728037072 (Hartree) NormRD=259274.9237000558351 SCF= 5 Eeigen=-20939.0453556620014 (Hartree) NormRD=121695.6689230512566 SCF= 6 Eeigen=-20750.7344770314012 (Hartree) NormRD=57397.2435673225409 SCF= 7 Eeigen=-20638.0713954163184 (Hartree) NormRD=27180.5485591088691 SCF= 8 Eeigen=-20584.3204348875697 (Hartree) NormRD=12918.1946304801550 SCF= 9 Eeigen=-20568.3717320075884 (Hartree) NormRD=6159.9276330559678 SCF= 10 Eeigen=-20571.4406390067816 (Hartree) NormRD=2946.3813769574972 SCF= 11 Eeigen=-20580.3856188787722 (Hartree) NormRD=1413.4425011669205 SCF= 12 Eeigen=-20588.3824529024423 (Hartree) NormRD=679.8737289653702 SCF= 13 Eeigen=-20593.5563463645922 (Hartree) NormRD=327.7836846899300 SCF= 14 Eeigen=-20596.4047376556700 (Hartree) NormRD=158.3389813956854 SCF= 15 Eeigen=-20597.8365594744464 (Hartree) NormRD= 76.6078617990219 SCF= 16 Eeigen=-20598.5090700297405 (Hartree) NormRD= 37.1131639603584 SCF= 17 Eeigen=-20598.7997301548494 (Hartree) NormRD= 17.9998296457681 SCF= 18 Eeigen=-20598.9066983724369 (Hartree) NormRD= 8.7373841872410 SCF= 19 Eeigen=-20598.9310386961952 (Hartree) NormRD= 4.2444805706167 SCF= 20 Eeigen=-20598.9210062696875 (Hartree) NormRD= 2.0632175446117 SCF= 21 Eeigen=-20598.8989631158402 (Hartree) NormRD= 1.0034642521508 SCF= 22 Eeigen=-20598.8762974293604 (Hartree) NormRD= 0.4882804173119 SCF= 23 Eeigen=-20598.8569190698072 (Hartree) NormRD= 0.2376790565581 SCF= 24 Eeigen=-20598.8409689376604 (Hartree) NormRD= 0.1157367475830 SCF= 25 Eeigen=-20598.8287604392099 (Hartree) NormRD= 0.0563700107615 SCF= 26 Eeigen=-20598.8194064101044 (Hartree) NormRD= 0.0274612325345 SCF= 27 Eeigen=-20598.8124043456191 (Hartree) NormRD= 0.0133803923576 SCF= 28 Eeigen=-20598.8072494814369 (Hartree) NormRD= 0.0065204677098 SCF= 29 Eeigen=-20598.8034705806240 (Hartree) NormRD= 0.0031778666144 SCF= 30 Eeigen=-20598.8007441012014 (Hartree) NormRD= 0.0015489156721 SCF= 31 Eeigen=-20598.7987826600802 (Hartree) NormRD= 0.0007549956546 SCF= 32 Eeigen=-20598.7973796156766 (Hartree) NormRD= 0.0003680244018 SCF= 33 Eeigen=-20598.7963812103808 (Hartree) NormRD= 0.0001793975210 SCF= 34 Eeigen=-20598.7956741601411 (Hartree) NormRD= 0.0000874494742 SCF= 35 Eeigen=-20598.7951757267947 (Hartree) NormRD= 0.0000426278252 SCF= 36 Eeigen=-20598.7948259135155 (Hartree) NormRD= 0.0000207787539 SCF= 37 Eeigen=-20598.7945814796876 (Hartree) NormRD= 0.0000101281953 SCF= 38 Eeigen=-20598.7944114296806 (Hartree) NormRD= 0.0000049365944 SCF= 39 Eeigen=-20598.7942936558757 (Hartree) NormRD= 0.0000024060396 SCF= 40 Eeigen=-20598.7942124638212 (Hartree) NormRD= 0.0000011726161 SCF= 41 Eeigen=-20598.7941567591261 (Hartree) NormRD= 0.0000005714585 SCF= 42 Eeigen=-20598.7941187352808 (Hartree) NormRD= 0.0000002784761 SCF= 43 Eeigen=-20598.7940929216202 (Hartree) NormRD= 0.0000001356952 SCF= 44 Eeigen=-20598.7940755008494 (Hartree) NormRD= 0.0000000661170 SCF= 45 Eeigen=-20598.7940638208529 (Hartree) NormRD= 0.0000000322132 SCF= 46 Eeigen=-20598.7940560466886 (Hartree) NormRD= 0.0000000156937 SCF= 47 Eeigen=-20598.7940509155487 (Hartree) NormRD= 0.0000000076452 SCF= 48 Eeigen=-20598.7940475613068 (Hartree) NormRD= 0.0000000037241 SCF= 49 Eeigen=-20598.7940453937335 (Hartree) NormRD= 0.0000000018140 SCF= 50 Eeigen=-20598.7940440124148 (Hartree) NormRD= 0.0000000008835 SCF= 51 Eeigen=-20598.7940431474126 (Hartree) NormRD= 0.0000000004303 SCF= 52 Eeigen=-20598.7940426799614 (Hartree) NormRD= 0.0000000002312 SCF= 53 Eeigen=-20598.7940425510205 (Hartree) NormRD= 0.0000000001811 SCF= 54 Eeigen=-20598.7940425261368 (Hartree) NormRD= 0.0000000001717 SCF= 55 Eeigen=-20598.7940425217639 (Hartree) NormRD= 0.0000000001700 SCF= 56 Eeigen=-20598.7940425208690 (Hartree) NormRD= 0.0000000001697 SCF= 57 Eeigen=-20598.7940425199558 (Hartree) NormRD= 0.0000000001693 SCF= 58 Eeigen=-20598.7940425189045 (Hartree) NormRD= 0.0000000001690 SCF= 59 Eeigen=-20598.7940425181441 (Hartree) NormRD= 0.0000000001686 SCF= 60 Eeigen=-20598.7940425172674 (Hartree) NormRD= 0.0000000001683 SCF= 61 Eeigen=-20598.7940425162706 (Hartree) NormRD= 0.0000000001680 SCF= 62 Eeigen=-20598.7940425153065 (Hartree) NormRD= 0.0000000001676 SCF= 63 Eeigen=-20598.7940425145935 (Hartree) NormRD= 0.0000000001673 SCF= 64 Eeigen=-20598.7940425136949 (Hartree) NormRD= 0.0000000001669 SCF= 65 Eeigen=-20598.7940425128290 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.7856340617473 n= 2 l= 0 -930.2198145493796 n= 2 l= 1 -773.6720092021721 n= 3 l= 0 -239.8925887973062 n= 3 l= 1 -196.5895721194260 n= 3 l= 2 -157.6100131594615 n= 4 l= 0 -63.1638820232357 n= 4 l= 1 -48.8468955043344 n= 4 l= 2 -34.0917063601852 n= 4 l= 3 -18.8928207698470 n= 5 l= 0 -14.3101356043723 n= 5 l= 1 -9.6684777310024 n= 5 l= 2 -4.6728914936813 n= 5 l= 3 -0.1513012866210 n= 6 l= 0 -1.9782435708968 n= 6 l= 1 -0.8986486969983 n= 7 l= 0 -0.1406059990019 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20598.7940425128290 Ekin = 38605.9663849441349 EHart = 12169.6967997497086 Exc = -514.4302796425908 Eec = -82860.8570296210673 Etot = Ekin + EHart + Exc + Eec Etot = -32599.6241245698147 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.97734249467415 l mu 0 1 -0.14470292497255 l mu 0 2 0.14143590521844 l mu 0 3 0.55572442996916 l mu 0 4 1.13447435359805 l mu 1 0 -0.89722005983900 l mu 1 1 -0.00887966511518 l mu 1 2 0.28147348533361 l mu 1 3 0.74304783779105 l mu 1 4 1.36443721948877 l mu 2 0 -0.02825420337034 l mu 2 1 0.18056970462565 l mu 2 2 0.54186622032862 l mu 2 3 1.06136235464515 l mu 2 4 1.72939175828441 l mu 3 0 -0.14559215625927 l mu 3 1 0.20069513888007 l mu 3 2 0.51740117580477 l mu 3 3 0.96997567753853 l mu 3 4 1.56424069811726 l mu 4 0 0.33337679087040 l mu 4 1 0.71924122709196 l mu 4 2 1.21767365303057 l mu 4 3 1.82776525444324 l mu 4 4 2.55963760046015 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5