*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4970.5116004060410 (Hartree) NormRD=25554.3079069017185 SCF= 2 Eeigen=-4121.5977389856744 (Hartree) NormRD=24373.8401529618859 SCF= 3 Eeigen=-4018.2377188760424 (Hartree) NormRD=24381.5128413984676 SCF= 4 Eeigen=-4012.4356371215154 (Hartree) NormRD=23796.8446810933820 SCF= 5 Eeigen=-4045.1402358598048 (Hartree) NormRD=8074.3237884950031 SCF= 6 Eeigen=-3713.0150263848086 (Hartree) NormRD=2477.8791661877531 SCF= 7 Eeigen=-3618.4594155967316 (Hartree) NormRD=844.9525448877275 SCF= 8 Eeigen=-3583.1432455678014 (Hartree) NormRD=288.8620458553199 SCF= 9 Eeigen=-3569.5023135740958 (Hartree) NormRD= 99.1895417783532 SCF= 10 Eeigen=-3562.8142348648676 (Hartree) NormRD= 34.2663382540818 SCF= 11 Eeigen=-3558.8538483468419 (Hartree) NormRD= 11.9070355964596 SCF= 12 Eeigen=-3556.4086457166759 (Hartree) NormRD= 4.1566214828231 SCF= 13 Eeigen=-3554.9084298804742 (Hartree) NormRD= 1.4561251836163 SCF= 14 Eeigen=-3553.9986547333719 (Hartree) NormRD= 0.5115733029929 SCF= 15 Eeigen=-3553.4526840657595 (Hartree) NormRD= 0.1800956661242 SCF= 16 Eeigen=-3553.1266226770963 (Hartree) NormRD= 0.0635120662683 SCF= 17 Eeigen=-3552.9335554227519 (Hartree) NormRD= 0.0224304127531 SCF= 18 Eeigen=-3552.8192820823151 (Hartree) NormRD= 0.0079313219801 SCF= 19 Eeigen=-3552.7521019765618 (Hartree) NormRD= 0.0028073651396 SCF= 20 Eeigen=-3552.7123926523054 (Hartree) NormRD= 0.0009945612294 SCF= 21 Eeigen=-3552.6890174600085 (Hartree) NormRD= 0.0003526042599 SCF= 22 Eeigen=-3552.6752661037781 (Hartree) NormRD= 0.0001250892423 SCF= 23 Eeigen=-3552.6671778318255 (Hartree) NormRD= 0.0000444005373 SCF= 24 Eeigen=-3552.6624206991778 (Hartree) NormRD= 0.0000157672930 SCF= 25 Eeigen=-3552.6596226298520 (Hartree) NormRD= 0.0000056013917 SCF= 26 Eeigen=-3552.6579766782802 (Hartree) NormRD= 0.0000019905713 SCF= 27 Eeigen=-3552.6570083364718 (Hartree) NormRD= 0.0000007075855 SCF= 28 Eeigen=-3552.6564385771248 (Hartree) NormRD= 0.0000002515815 SCF= 29 Eeigen=-3552.6561030927387 (Hartree) NormRD= 0.0000000894663 SCF= 30 Eeigen=-3552.6559059404426 (Hartree) NormRD= 0.0000000318204 SCF= 31 Eeigen=-3552.6557898564351 (Hartree) NormRD= 0.0000000113189 SCF= 32 Eeigen=-3552.6557215384355 (Hartree) NormRD= 0.0000000040266 SCF= 33 Eeigen=-3552.6556813345082 (Hartree) NormRD= 0.0000000014325 SCF= 34 Eeigen=-3552.6556576773792 (Hartree) NormRD= 0.0000000005097 SCF= 35 Eeigen=-3552.6556437587110 (Hartree) NormRD= 0.0000000001813 SCF= 36 Eeigen=-3552.6556395856601 (Hartree) NormRD= 0.0000000001144 SCF= 37 Eeigen=-3552.6556389877505 (Hartree) NormRD= 0.0000000001060 SCF= 38 Eeigen=-3552.6556389219727 (Hartree) NormRD= 0.0000000001051 SCF= 39 Eeigen=-3552.6556389064785 (Hartree) NormRD= 0.0000000001049 SCF= 40 Eeigen=-3552.6556388909967 (Hartree) NormRD= 0.0000000001047 SCF= 41 Eeigen=-3552.6556388755494 (Hartree) NormRD= 0.0000000001045 SCF= 42 Eeigen=-3552.6556388600966 (Hartree) NormRD= 0.0000000001043 SCF= 43 Eeigen=-3552.6556388446752 (Hartree) NormRD= 0.0000000001041 SCF= 44 Eeigen=-3552.6556388292761 (Hartree) NormRD= 0.0000000001039 SCF= 45 Eeigen=-3552.6556388138897 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.3238058721188 n= 2 l= 0 -152.3749563309251 n= 2 l= 1 -136.9836093416019 n= 3 l= 0 -28.8369954566792 n= 3 l= 1 -23.8256265653023 n= 3 l= 2 -15.8297990312730 n= 4 l= 0 -4.3186373804909 n= 4 l= 1 -2.8207714766005 n= 4 l= 2 -0.6314995189008 n= 5 l= 0 -0.2625352248270 n= 5 l= 1 -0.0287484810419 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3552.6556388138897 Ekin = 6131.9853750886004 EHart = 2375.4130355158968 Exc = -154.6128366863304 Eec = -14230.4353794496928 Etot = Ekin + EHart + Exc + Eec Etot = -5877.6498055315260 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.26167146349155 l mu 0 1 0.36544512277846 l mu 0 2 1.28761750063313 l mu 0 3 2.48760468397100 l mu 0 4 3.84428839053419 l mu 1 0 -2.81691748508523 l mu 1 1 -0.03005367984907 l mu 1 2 0.56773226508799 l mu 1 3 1.55412030110795 l mu 1 4 2.89925472909620 l mu 2 0 -0.62745107927231 l mu 2 1 0.28290620697200 l mu 2 2 0.99157842148914 l mu 2 3 2.06587692106830 l mu 2 4 3.48210261444545 l mu 3 0 0.49086373358957 l mu 3 1 1.09606904404724 l mu 3 2 1.85282851168176 l mu 3 3 2.90596107453800 l mu 3 4 4.32035364505351 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5