*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 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 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=-28082.8587853131939 (Hartree) NormRD=605400.8252443815582 SCF= 2 Eeigen=-22441.4209770167581 (Hartree) NormRD=596654.0164637427079 SCF= 3 Eeigen=-20518.5708830551703 (Hartree) NormRD=476683.5041866229731 SCF= 4 Eeigen=-20276.0804296623282 (Hartree) NormRD=222990.0915680550097 SCF= 5 Eeigen=-19869.7508023045011 (Hartree) NormRD=104600.2917340356216 SCF= 6 Eeigen=-19692.3992884236322 (Hartree) NormRD=49298.5906185789354 SCF= 7 Eeigen=-19584.6517200094131 (Hartree) NormRD=23330.1910192182513 SCF= 8 Eeigen=-19530.7469047368140 (Hartree) NormRD=11081.4629413160255 SCF= 9 Eeigen=-19511.6904017308916 (Hartree) NormRD=5280.9209914644780 SCF= 10 Eeigen=-19510.9771610956595 (Hartree) NormRD=2524.3398954150266 SCF= 11 Eeigen=-19517.1399580789293 (Hartree) NormRD=1210.1297706148139 SCF= 12 Eeigen=-19523.9310857534037 (Hartree) NormRD=581.6410691908748 SCF= 13 Eeigen=-19529.0856394235670 (Hartree) NormRD=280.2187146319231 SCF= 14 Eeigen=-19532.4618559320515 (Hartree) NormRD=135.2672817755193 SCF= 15 Eeigen=-19534.5559219641109 (Hartree) NormRD= 65.4073211458479 SCF= 16 Eeigen=-19535.8430066051296 (Hartree) NormRD= 31.6702214643123 SCF= 17 Eeigen=-19536.6369049925052 (Hartree) NormRD= 15.3527538445084 SCF= 18 Eeigen=-19537.1315936411593 (Hartree) NormRD= 7.4498808774042 SCF= 19 Eeigen=-19537.4406624201838 (Hartree) NormRD= 3.6180010123764 SCF= 20 Eeigen=-19537.6341700208141 (Hartree) NormRD= 1.7585141474908 SCF= 21 Eeigen=-19537.7550946874690 (Hartree) NormRD= 0.8551212668184 SCF= 22 Eeigen=-19537.8311259760958 (Hartree) NormRD= 0.4160435063002 SCF= 23 Eeigen=-19537.8786483090844 (Hartree) NormRD= 0.2024975386495 SCF= 24 Eeigen=-19537.9077862340600 (Hartree) NormRD= 0.0985948108886 SCF= 25 Eeigen=-19537.9255484497444 (Hartree) NormRD= 0.0480192891856 SCF= 26 Eeigen=-19537.9362090539580 (Hartree) NormRD= 0.0233927836493 SCF= 27 Eeigen=-19537.9425024423763 (Hartree) NormRD= 0.0113981058029 SCF= 28 Eeigen=-19537.9461577972943 (Hartree) NormRD= 0.0055545774479 SCF= 29 Eeigen=-19537.9481808088785 (Hartree) NormRD= 0.0027072072520 SCF= 30 Eeigen=-19537.9492540854408 (Hartree) NormRD= 0.0013195660656 SCF= 31 Eeigen=-19537.9497791290014 (Hartree) NormRD= 0.0006432333550 SCF= 32 Eeigen=-19537.9499922786890 (Hartree) NormRD= 0.0003135623825 SCF= 33 Eeigen=-19537.9500461746175 (Hartree) NormRD= 0.0001528583187 SCF= 34 Eeigen=-19537.9500210061524 (Hartree) NormRD= 0.0000745172287 SCF= 35 Eeigen=-19537.9499625939679 (Hartree) NormRD= 0.0000363262615 SCF= 36 Eeigen=-19537.9498955107229 (Hartree) NormRD= 0.0000177082625 SCF= 37 Eeigen=-19537.9498318806000 (Hartree) NormRD= 0.0000086321335 SCF= 38 Eeigen=-19537.9497768279543 (Hartree) NormRD= 0.0000042076899 SCF= 39 Eeigen=-19537.9497317349233 (Hartree) NormRD= 0.0000020509248 SCF= 40 Eeigen=-19537.9496961338227 (Hartree) NormRD= 0.0000009996174 SCF= 41 Eeigen=-19537.9496687683204 (Hartree) NormRD= 0.0000004871852 SCF= 42 Eeigen=-19537.9496481619135 (Hartree) NormRD= 0.0000002374264 SCF= 43 Eeigen=-19537.9496329006724 (Hartree) NormRD= 0.0000001157011 SCF= 44 Eeigen=-19537.9496217546439 (Hartree) NormRD= 0.0000000563792 SCF= 45 Eeigen=-19537.9496137108690 (Hartree) NormRD= 0.0000000274709 SCF= 46 Eeigen=-19537.9496079688251 (Hartree) NormRD= 0.0000000133844 SCF= 47 Eeigen=-19537.9496039100341 (Hartree) NormRD= 0.0000000065207 SCF= 48 Eeigen=-19537.9496010675648 (Hartree) NormRD= 0.0000000031766 SCF= 49 Eeigen=-19537.9495990950090 (Hartree) NormRD= 0.0000000015474 SCF= 50 Eeigen=-19537.9495977385741 (Hartree) NormRD= 0.0000000007537 SCF= 51 Eeigen=-19537.9495968143201 (Hartree) NormRD= 0.0000000003671 SCF= 52 Eeigen=-19537.9495963446825 (Hartree) NormRD= 0.0000000002190 SCF= 53 Eeigen=-19537.9495962152650 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19537.9495961897010 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19537.9495961848297 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19537.9495961837893 (Hartree) NormRD= 0.0000000001757 SCF= 57 Eeigen=-19537.9495961821049 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19537.9495961809807 (Hartree) NormRD= 0.0000000001750 SCF= 59 Eeigen=-19537.9495961796238 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19537.9495961779685 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19537.9495961768589 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19537.9495961754910 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19537.9495961741377 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19537.9495961728098 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19537.9495961712564 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4614.0552459747942 n= 2 l= 0 -878.7752817205967 n= 2 l= 1 -735.4203398777056 n= 3 l= 0 -225.3244212567803 n= 3 l= 1 -185.5010033071617 n= 3 l= 2 -148.7245198238361 n= 4 l= 0 -58.8223427096938 n= 4 l= 1 -45.6503542387014 n= 4 l= 2 -31.7466555437065 n= 4 l= 3 -17.2527811346139 n= 5 l= 0 -13.3668991305913 n= 5 l= 1 -9.1314628405582 n= 5 l= 2 -4.4784975901356 n= 5 l= 3 -0.2568132245844 n= 6 l= 0 -1.9889568862879 n= 6 l= 1 -0.9690784587557 n= 6 l= 2 -0.0837413384222 n= 7 l= 0 -0.1663845522931 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19537.9495961712564 Ekin = 36371.7298075353901 EHart = 11554.7407999713996 Exc = -495.0772697686814 Eec = -78361.5963509166759 Etot = Ekin + EHart + Exc + Eec Etot = -30930.2030131785687 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.98787894620394 l mu 0 1 -0.16984876065945 l mu 0 2 0.05536931129582 l mu 0 3 0.30876712636515 l mu 0 4 0.67623320050681 l mu 1 0 -0.96750136420216 l mu 1 1 -0.03909270096197 l mu 1 2 0.14420584830290 l mu 1 3 0.43081426678022 l mu 1 4 0.82674949119345 l mu 2 0 -0.08291355456417 l mu 2 1 0.09185395200334 l mu 2 2 0.31638231286163 l mu 2 3 0.64798615348873 l mu 2 4 1.07978454727894 l mu 3 0 -0.25160741119389 l mu 3 1 0.13071453534121 l mu 3 2 0.32995440051943 l mu 3 3 0.62165795341306 l mu 3 4 1.00616757099889 l mu 4 0 0.22342229224510 l mu 4 1 0.47481352039911 l mu 4 2 0.80584945175958 l mu 4 3 1.21247880711787 l mu 4 4 1.69646185260185 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5