*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 3.70000 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 5.50000 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=-4216.4375076190827 (Hartree) NormRD=27855.4842144840659 SCF= 2 Eeigen=-4214.1960594622769 (Hartree) NormRD=27829.6144832513892 SCF= 3 Eeigen=-4297.5359046140884 (Hartree) NormRD=9397.2343546720640 SCF= 4 Eeigen=-4068.7558042783085 (Hartree) NormRD=3080.1634426898754 SCF= 5 Eeigen=-3781.9848704431847 (Hartree) NormRD=953.0376967175540 SCF= 6 Eeigen=-3771.9591044347389 (Hartree) NormRD=326.0461360099809 SCF= 7 Eeigen=-3761.8070163785901 (Hartree) NormRD=112.5260457574421 SCF= 8 Eeigen=-3753.6318363541691 (Hartree) NormRD= 39.0963773185606 SCF= 9 Eeigen=-3748.4364551284357 (Hartree) NormRD= 13.6436939132569 SCF= 10 Eeigen=-3745.3026634232069 (Hartree) NormRD= 4.7770185166595 SCF= 11 Eeigen=-3743.4366563069561 (Hartree) NormRD= 1.6768898147674 SCF= 12 Eeigen=-3742.3310038421610 (Hartree) NormRD= 0.5899786805121 SCF= 13 Eeigen=-3741.6780838390619 (Hartree) NormRD= 0.2079106665374 SCF= 14 Eeigen=-3741.2927695105082 (Hartree) NormRD= 0.0733798628815 SCF= 15 Eeigen=-3741.0650890986126 (Hartree) NormRD= 0.0259308695519 SCF= 16 Eeigen=-3740.9310660915562 (Hartree) NormRD= 0.0091733948574 SCF= 17 Eeigen=-3740.8523819729576 (Hartree) NormRD= 0.0032482633724 SCF= 18 Eeigen=-3740.8058897619412 (Hartree) NormRD= 0.0011511312169 SCF= 19 Eeigen=-3740.7784781676532 (Hartree) NormRD= 0.0004082284706 SCF= 20 Eeigen=-3740.7623153663981 (Hartree) NormRD= 0.0001448588964 SCF= 21 Eeigen=-3740.7527817484020 (Hartree) NormRD= 0.0000514297021 SCF= 22 Eeigen=-3740.7471558314523 (Hartree) NormRD= 0.0000182674352 SCF= 23 Eeigen=-3740.7438344100601 (Hartree) NormRD= 0.0000064909363 SCF= 24 Eeigen=-3740.7418726787123 (Hartree) NormRD= 0.0000023071619 SCF= 25 Eeigen=-3740.7407135685376 (Hartree) NormRD= 0.0000008202901 SCF= 26 Eeigen=-3740.7400284564455 (Hartree) NormRD= 0.0000002917130 SCF= 27 Eeigen=-3740.7396233856120 (Hartree) NormRD= 0.0000001037590 SCF= 28 Eeigen=-3740.7393838262205 (Hartree) NormRD= 0.0000000369115 SCF= 29 Eeigen=-3740.7392421200079 (Hartree) NormRD= 0.0000000131326 SCF= 30 Eeigen=-3740.7391582823584 (Hartree) NormRD= 0.0000000046729 SCF= 31 Eeigen=-3740.7391086749976 (Hartree) NormRD= 0.0000000016628 SCF= 32 Eeigen=-3740.7390793192003 (Hartree) NormRD= 0.0000000005917 SCF= 33 Eeigen=-3740.7390619466414 (Hartree) NormRD= 0.0000000002106 SCF= 34 Eeigen=-3740.7390558628153 (Hartree) NormRD= 0.0000000001220 SCF= 35 Eeigen=-3740.7390548911189 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3740.7390547785735 (Hartree) NormRD= 0.0000000001087 SCF= 37 Eeigen=-3740.7390547601926 (Hartree) NormRD= 0.0000000001085 SCF= 38 Eeigen=-3740.7390547418067 (Hartree) NormRD= 0.0000000001083 SCF= 39 Eeigen=-3740.7390547234827 (Hartree) NormRD= 0.0000000001081 SCF= 40 Eeigen=-3740.7390547051423 (Hartree) NormRD= 0.0000000001079 SCF= 41 Eeigen=-3740.7390546868241 (Hartree) NormRD= 0.0000000001076 SCF= 42 Eeigen=-3740.7390546685360 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-3740.7390546502716 (Hartree) NormRD= 0.0000000001072 SCF= 44 Eeigen=-3740.7390546319962 (Hartree) NormRD= 0.0000000001070 SCF= 45 Eeigen=-3740.7390546137563 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.3735905742283 n= 2 l= 0 -160.5611553970887 n= 2 l= 1 -144.3722389919076 n= 3 l= 0 -30.8793793425743 n= 3 l= 1 -25.6182834155583 n= 3 l= 2 -17.2898993968875 n= 4 l= 0 -4.8057074669051 n= 4 l= 1 -3.2120196559407 n= 4 l= 2 -0.8639794747998 n= 5 l= 0 -0.3230124829921 n= 5 l= 1 -0.0496614944331 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3740.7390546137563 Ekin = 6451.6730262448382 EHart = 2484.2277079484834 Exc = -159.7964527657016 Eec = -14948.9512925309991 Etot = Ekin + EHart + Exc + Eec Etot = -6172.8470111033794 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.32197194757746 l mu 0 1 0.44449635563582 l mu 0 2 1.55451565694816 l mu 0 3 2.96568129341878 l mu 0 4 4.54417169535581 l mu 1 0 -0.04807125740221 l mu 1 1 0.67690200955931 l mu 1 2 1.78350429912468 l mu 1 3 3.11516925898674 l mu 1 4 4.77680448224027 l mu 2 0 -0.85882565688919 l mu 2 1 0.32178375806159 l mu 2 2 1.16507425668071 l mu 2 3 2.45473879673064 l mu 2 4 4.15559464671901 l mu 3 0 0.56160509355981 l mu 3 1 1.21488871873803 l mu 3 2 2.10135664599444 l mu 3 3 3.42001629329393 l mu 3 4 5.19338455512995 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5