*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn6.0 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 2.079 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 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 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=-4216.4697582574381 (Hartree) NormRD=27855.3224794417802 SCF= 2 Eeigen=-4214.2282356999804 (Hartree) NormRD=27829.4542653419267 SCF= 3 Eeigen=-4297.5507983231964 (Hartree) NormRD=9397.4897987320037 SCF= 4 Eeigen=-4068.7375472280414 (Hartree) NormRD=3080.2871520892281 SCF= 5 Eeigen=-3782.0965944387017 (Hartree) NormRD=952.9413764191273 SCF= 6 Eeigen=-3772.0827496730985 (Hartree) NormRD=326.0253683239919 SCF= 7 Eeigen=-3762.0960296345456 (Hartree) NormRD=112.5198720176247 SCF= 8 Eeigen=-3754.1824267023198 (Hartree) NormRD= 39.0936691553110 SCF= 9 Eeigen=-3749.2580064558988 (Hartree) NormRD= 13.6425833709837 SCF= 10 Eeigen=-3746.3433906406553 (Hartree) NormRD= 4.7767112844831 SCF= 11 Eeigen=-3744.6345434454370 (Hartree) NormRD= 1.6768322493502 SCF= 12 Eeigen=-3743.6330615306865 (Hartree) NormRD= 0.5900004790133 SCF= 13 Eeigen=-3743.0467333227534 (Hartree) NormRD= 0.2079336434764 SCF= 14 Eeigen=-3742.7033226708550 (Hartree) NormRD= 0.0733921771650 SCF= 15 Eeigen=-3742.5019115641758 (Hartree) NormRD= 0.0259376137684 SCF= 16 Eeigen=-3742.3840487335310 (Hartree) NormRD= 0.0091767004478 SCF= 17 Eeigen=-3742.3147452758080 (Hartree) NormRD= 0.0032497799264 SCF= 18 Eeigen=-3742.2740292047051 (Hartree) NormRD= 0.0011517988762 SCF= 19 Eeigen=-3742.2500965802815 (Hartree) NormRD= 0.0004085138150 SCF= 20 Eeigen=-3742.2360160603089 (Hartree) NormRD= 0.0001449781545 SCF= 21 Eeigen=-3742.2277288014948 (Hartree) NormRD= 0.0000514786465 SCF= 22 Eeigen=-3742.2228451337360 (Hartree) NormRD= 0.0000182872226 SCF= 23 Eeigen=-3742.2199656374901 (Hartree) NormRD= 0.0000064988367 SCF= 24 Eeigen=-3742.2182668653686 (Hartree) NormRD= 0.0000023102829 SCF= 25 Eeigen=-3742.2172641577667 (Hartree) NormRD= 0.0000008215116 SCF= 26 Eeigen=-3742.2166720505925 (Hartree) NormRD= 0.0000002921931 SCF= 27 Eeigen=-3742.2163179017589 (Hartree) NormRD= 0.0000001039435 SCF= 28 Eeigen=-3742.2161129242777 (Hartree) NormRD= 0.0000000369826 SCF= 29 Eeigen=-3742.2159911489061 (Hartree) NormRD= 0.0000000131597 SCF= 30 Eeigen=-3742.2159191045553 (Hartree) NormRD= 0.0000000046831 SCF= 31 Eeigen=-3742.2158765073495 (Hartree) NormRD= 0.0000000016667 SCF= 32 Eeigen=-3742.2158513232284 (Hartree) NormRD= 0.0000000005928 SCF= 33 Eeigen=-3742.2158378155996 (Hartree) NormRD= 0.0000000002110 SCF= 34 Eeigen=-3742.2158327846041 (Hartree) NormRD= 0.0000000001222 SCF= 35 Eeigen=-3742.2158319762293 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3742.2158318824795 (Hartree) NormRD= 0.0000000001088 SCF= 37 Eeigen=-3742.2158318672314 (Hartree) NormRD= 0.0000000001086 SCF= 38 Eeigen=-3742.2158318520401 (Hartree) NormRD= 0.0000000001084 SCF= 39 Eeigen=-3742.2158318368124 (Hartree) NormRD= 0.0000000001081 SCF= 40 Eeigen=-3742.2158318216193 (Hartree) NormRD= 0.0000000001079 SCF= 41 Eeigen=-3742.2158318064489 (Hartree) NormRD= 0.0000000001077 SCF= 42 Eeigen=-3742.2158317912754 (Hartree) NormRD= 0.0000000001075 SCF= 43 Eeigen=-3742.2158317761241 (Hartree) NormRD= 0.0000000001073 SCF= 44 Eeigen=-3742.2158317609947 (Hartree) NormRD= 0.0000000001070 SCF= 45 Eeigen=-3742.2158317458798 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.4084645239636 n= 2 l= 0 -160.5918513774593 n= 2 l= 1 -144.4028176163616 n= 3 l= 0 -30.9090914081221 n= 3 l= 1 -25.6482899554479 n= 3 l= 2 -17.3193943274586 n= 4 l= 0 -4.8347200274183 n= 4 l= 1 -3.2410382192821 n= 4 l= 2 -0.8921075020099 n= 5 l= 0 -0.3471880943056 n= 5 l= 1 -0.0826539210539 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3742.2158317458798 Ekin = 6451.4464458858874 EHart = 2482.8186518349885 Exc = -159.7601323342305 Eec = -14947.4304275482518 Etot = Ekin + EHart + Exc + Eec Etot = -6172.9254621616064 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.34617921471827 l mu 0 1 0.31180549704004 l mu 0 2 1.21989278910630 l mu 0 3 2.42607241439966 l mu 0 4 3.80694055402324 l mu 1 0 -0.08127302526115 l mu 1 1 0.51163541885285 l mu 1 2 1.43744576291419 l mu 1 3 2.58593593859167 l mu 1 4 3.95572856367875 l mu 2 0 -0.88690763016552 l mu 2 1 0.24959252568154 l mu 2 2 0.93105089859756 l mu 2 3 1.98818535751644 l mu 2 4 3.39107401020691 l mu 3 0 0.47278742671945 l mu 3 1 1.04456542569587 l mu 3 2 1.78632137243422 l mu 3 3 2.85879925778159 l mu 3 4 4.30711836434281 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5