*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< 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 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.00000 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 3.00000 <<< 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=-2659.9852486368750 (Hartree) NormRD=10006.9584420688552 SCF= 2 Eeigen=-2356.1769288344613 (Hartree) NormRD=9461.3177083470982 SCF= 3 Eeigen=-2353.3544810664539 (Hartree) NormRD=9099.9054264479382 SCF= 4 Eeigen=-2350.6900509085813 (Hartree) NormRD=2183.5107599344738 SCF= 5 Eeigen=-2057.2435449006780 (Hartree) NormRD=266.7683247010618 SCF= 6 Eeigen=-2028.7445718089134 (Hartree) NormRD= 18.7322506302781 SCF= 7 Eeigen=-2008.2598630333828 (Hartree) NormRD= 0.8400181992906 SCF= 8 Eeigen=-2015.8093467134315 (Hartree) NormRD= 0.0647839886393 SCF= 9 Eeigen=-2010.7677200339740 (Hartree) NormRD= 0.0079635939346 SCF= 10 Eeigen=-2013.4405179640387 (Hartree) NormRD= 0.0024416053679 SCF= 11 Eeigen=-2011.9177287365917 (Hartree) NormRD= 0.0006952134175 SCF= 12 Eeigen=-2012.7622892948054 (Hartree) NormRD= 0.0002187500954 SCF= 13 Eeigen=-2012.2900164069983 (Hartree) NormRD= 0.0000673770795 SCF= 14 Eeigen=-2012.5534427154130 (Hartree) NormRD= 0.0000209697393 SCF= 15 Eeigen=-2012.4063557897014 (Hartree) NormRD= 0.0000064825775 SCF= 16 Eeigen=-2012.4883485206710 (Hartree) NormRD= 0.0000019932222 SCF= 17 Eeigen=-2012.4427401003184 (Hartree) NormRD= 0.0000006057109 SCF= 18 Eeigen=-2012.4680057275461 (Hartree) NormRD= 0.0000001595835 SCF= 19 Eeigen=-2012.4552125517155 (Hartree) NormRD= 0.0000000435205 SCF= 20 Eeigen=-2012.4619708072605 (Hartree) NormRD= 0.0000000169223 SCF= 21 Eeigen=-2012.4577105361859 (Hartree) NormRD= 0.0000000056898 SCF= 22 Eeigen=-2012.4599398006646 (Hartree) NormRD= 0.0000000015945 SCF= 23 Eeigen=-2012.4586949575653 (Hartree) NormRD= 0.0000000004856 SCF= 24 Eeigen=-2012.4593954740758 (Hartree) NormRD= 0.0000000001497 SCF= 25 Eeigen=-2012.4592056780948 (Hartree) NormRD= 0.0000000000089 SCF= 26 Eeigen=-2012.4591987826716 (Hartree) NormRD= 0.0000000048792 SCF= 27 Eeigen=-2012.4591983019454 (Hartree) NormRD= 0.0000000048682 SCF= 28 Eeigen=-2012.4591959603272 (Hartree) NormRD= 0.0000000048145 SCF= 29 Eeigen=-2012.4591846551832 (Hartree) NormRD= 0.0000000045593 SCF= 30 Eeigen=-2012.4591324151731 (Hartree) NormRD= 0.0000000034586 SCF= 31 Eeigen=-2012.4589578326056 (Hartree) NormRD= 0.0000000007778 SCF= 32 Eeigen=-2012.4589105010548 (Hartree) NormRD= 0.0000000036018 SCF= 33 Eeigen=-2012.4589495617122 (Hartree) NormRD= 0.0000000002731 SCF= 34 Eeigen=-2012.4589401327910 (Hartree) NormRD= 0.0000000002074 SCF= 35 Eeigen=-2012.4589380387863 (Hartree) NormRD= 0.0000000001931 SCF= 36 Eeigen=-2012.4589376263675 (Hartree) NormRD= 0.0000000001903 SCF= 37 Eeigen=-2012.4589375475493 (Hartree) NormRD= 0.0000000001898 SCF= 38 Eeigen=-2012.4589374862917 (Hartree) NormRD= 0.0000000001894 SCF= 39 Eeigen=-2012.4589374251086 (Hartree) NormRD= 0.0000000001889 SCF= 40 Eeigen=-2012.4589373640692 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.5452948370025 n= 2 l= 0 -84.7173177519807 n= 2 l= 1 -75.5076302641554 n= 3 l= 0 -13.4039405063940 n= 3 l= 1 -10.4364192763249 n= 3 l= 2 -5.4438687606615 n= 4 l= 0 -1.6596380441996 n= 4 l= 1 -0.9331963765216 n= 4 l= 2 -0.0061148503538 n= 5 l= 0 -0.0491385629679 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2012.4589373640692 Ekin = 3474.6698694309566 EHart = 1404.7814255694498 Exc = -105.7613482146118 Eec = -8156.5214177322459 Etot = Ekin + EHart + Exc + Eec Etot = -3382.8314709464512 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.65752467713905 l mu 0 1 -0.05004846838010 l mu 0 2 0.64627335528032 l mu 0 3 1.73238597759170 l mu 0 4 3.16092728888231 l mu 1 0 -0.93005698970763 l mu 1 1 0.11461839063880 l mu 1 2 0.86233333557482 l mu 1 3 1.99222547988781 l mu 1 4 3.46075016673358 l mu 2 0 -0.00443141940896 l mu 2 1 0.46515756415392 l mu 2 2 1.30245640303534 l mu 2 3 2.47084583978382 l mu 2 4 3.94745551921691 l mu 3 0 0.45044771418146 l mu 3 1 1.06714212609951 l mu 3 2 1.92963386968947 l mu 3 3 3.09862426813196 l mu 3 4 4.58528620625120 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5