*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< 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 30.00000 num.of.partition 800 matching.point.ratio 0.63000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7015.7347400296539 (Hartree) NormRD=72329.7441921112331 SCF= 2 Eeigen=-6917.0779131194749 (Hartree) NormRD=73310.0397199380532 SCF= 3 Eeigen=-6918.1725048742765 (Hartree) NormRD=73154.2612582277507 SCF= 4 Eeigen=-7176.8973296877575 (Hartree) NormRD=18551.5703674178658 SCF= 5 Eeigen=-7092.6461498990429 (Hartree) NormRD=4074.2599085535530 SCF= 6 Eeigen=-6556.0429743859695 (Hartree) NormRD=1048.2846758213116 SCF= 7 Eeigen=-5829.6428570310800 (Hartree) NormRD=776.3671751915898 SCF= 8 Eeigen=-6499.6234786109599 (Hartree) NormRD= 60.1477208742397 SCF= 9 Eeigen=-6360.8730591843505 (Hartree) NormRD= 14.0105525941280 SCF= 10 Eeigen=-6365.1822639167040 (Hartree) NormRD= 3.0480621178520 SCF= 11 Eeigen=-6366.0979591901933 (Hartree) NormRD= 0.7417223805953 SCF= 12 Eeigen=-6367.3528901537893 (Hartree) NormRD= 0.1840746473847 SCF= 13 Eeigen=-6367.2968117218797 (Hartree) NormRD= 0.0451348460753 SCF= 14 Eeigen=-6367.5121158237034 (Hartree) NormRD= 0.0111324006584 SCF= 15 Eeigen=-6367.4400065527925 (Hartree) NormRD= 0.0026990263418 SCF= 16 Eeigen=-6367.4875394041437 (Hartree) NormRD= 0.0006639612538 SCF= 17 Eeigen=-6367.4601031040929 (Hartree) NormRD= 0.0001601455982 SCF= 18 Eeigen=-6367.4730658570152 (Hartree) NormRD= 0.0000394466263 SCF= 19 Eeigen=-6367.4643560462973 (Hartree) NormRD= 0.0000094848495 SCF= 20 Eeigen=-6367.4682493922501 (Hartree) NormRD= 0.0000023434799 SCF= 21 Eeigen=-6367.4656197521599 (Hartree) NormRD= 0.0000005619332 SCF= 22 Eeigen=-6367.4668336131817 (Hartree) NormRD= 0.0000001394192 SCF= 23 Eeigen=-6367.4660783801128 (Hartree) NormRD= 0.0000000333376 SCF= 24 Eeigen=-6367.4664240067159 (Hartree) NormRD= 0.0000000082993 SCF= 25 Eeigen=-6367.4662090558322 (Hartree) NormRD= 0.0000000019797 SCF= 26 Eeigen=-6367.4663172107794 (Hartree) NormRD= 0.0000000004956 SCF= 27 Eeigen=-6367.4662526599059 (Hartree) NormRD= 0.0000000001175 SCF= 28 Eeigen=-6367.4662620014042 (Hartree) NormRD= 0.0000000000663 SCF= 29 Eeigen=-6367.4662622128571 (Hartree) NormRD= 0.0000000000625 SCF= 30 Eeigen=-6367.4662622197902 (Hartree) NormRD= 0.0000000000622 SCF= 31 Eeigen=-6367.4662622195701 (Hartree) NormRD= 0.0000000000621 SCF= 32 Eeigen=-6367.4662622181386 (Hartree) NormRD= 0.0000000000620 SCF= 33 Eeigen=-6367.4662622305941 (Hartree) NormRD= 0.0000000000619 SCF= 34 Eeigen=-6367.4662622524838 (Hartree) NormRD= 0.0000000000617 SCF= 35 Eeigen=-6367.4662622705391 (Hartree) NormRD= 0.0000000000616 SCF= 36 Eeigen=-6367.4662622875858 (Hartree) NormRD= 0.0000000000615 SCF= 37 Eeigen=-6367.4662622839414 (Hartree) NormRD= 0.0000000000614 SCF= 38 Eeigen=-6367.4662622795267 (Hartree) NormRD= 0.0000000000612 SCF= 39 Eeigen=-6367.4662622844553 (Hartree) NormRD= 0.0000000000611 SCF= 40 Eeigen=-6367.4662623081967 (Hartree) NormRD= 0.0000000000610 SCF= 41 Eeigen=-6367.4662623220447 (Hartree) NormRD= 0.0000000000609 SCF= 42 Eeigen=-6367.4662623137438 (Hartree) NormRD= 0.0000000000608 SCF= 43 Eeigen=-6367.4662623059712 (Hartree) NormRD= 0.0000000000606 SCF= 44 Eeigen=-6367.4662623107824 (Hartree) NormRD= 0.0000000000605 SCF= 45 Eeigen=-6367.4662623132626 (Hartree) NormRD= 0.0000000000604 SCF= 46 Eeigen=-6367.4662623328550 (Hartree) NormRD= 0.0000000000603 SCF= 47 Eeigen=-6367.4662623304885 (Hartree) NormRD= 0.0000000000601 SCF= 48 Eeigen=-6367.4662623272052 (Hartree) NormRD= 0.0000000000600 SCF= 49 Eeigen=-6367.4662623442309 (Hartree) NormRD= 0.0000000000599 SCF= 50 Eeigen=-6367.4662623588429 (Hartree) NormRD= 0.0000000000598 SCF= 51 Eeigen=-6367.4662623651175 (Hartree) NormRD= 0.0000000000597 SCF= 52 Eeigen=-6367.4662623691638 (Hartree) NormRD= 0.0000000000595 SCF= 53 Eeigen=-6367.4662623709401 (Hartree) NormRD= 0.0000000000594 SCF= 54 Eeigen=-6367.4662623720451 (Hartree) NormRD= 0.0000000000593 SCF= 55 Eeigen=-6367.4662623918503 (Hartree) NormRD= 0.0000000000592 SCF= 56 Eeigen=-6367.4662624018783 (Hartree) NormRD= 0.0000000000591 SCF= 57 Eeigen=-6367.4662623900904 (Hartree) NormRD= 0.0000000000589 SCF= 58 Eeigen=-6367.4662624018792 (Hartree) NormRD= 0.0000000000588 SCF= 59 Eeigen=-6367.4662624036018 (Hartree) NormRD= 0.0000000000587 SCF= 60 Eeigen=-6367.4662624079165 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.6659798500532 n= 2 l= 0 -274.9701833336275 n= 2 l= 1 -245.2078372214741 n= 3 l= 0 -61.3780849885556 n= 3 l= 1 -52.2444791670686 n= 3 l= 2 -39.6151757527895 n= 4 l= 0 -12.1679622614415 n= 4 l= 1 -9.1469467633252 n= 4 l= 2 -4.7950373637893 n= 4 l= 3 -0.1831653462655 n= 5 l= 0 -1.6556643818549 n= 5 l= 1 -0.9235741599878 n= 5 l= 2 -0.0932760139019 n= 6 l= 0 -0.1413319042107 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6367.4662624079165 Ekin = 11030.6875813074348 EHart = 4040.0582236272071 Exc = -174.9296104155378 Eec = -25256.6687171675767 Etot = Ekin + EHart + Exc + Eec Etot = -10360.8525226484726 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.65280676574150 l mu 0 1 -0.14202388983831 l mu 0 2 0.14286165117315 l mu 0 3 0.56886381825306 l mu 0 4 1.16169189024450 l mu 1 0 -0.92030652283437 l mu 1 1 -0.02956305379703 l mu 1 2 0.25314233027545 l mu 1 3 0.71282005079526 l mu 1 4 1.33057937172563 l mu 2 0 -0.09176201429860 l mu 2 1 0.13930866216031 l mu 2 2 0.48577782462542 l mu 2 3 0.99070122517135 l mu 2 4 1.63375524758771 l mu 3 0 -0.17352665099446 l mu 3 1 0.18102393500736 l mu 3 2 0.47640900413812 l mu 3 3 0.90477437028330 l mu 3 4 1.46468191249613 l mu 4 0 0.31662158639543 l mu 4 1 0.69714036306867 l mu 4 2 1.19553016381953 l mu 4 3 1.80953357490078 l mu 4 4 2.54871925613256 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5