*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 0.40000 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 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-3289.6481556541949 (Hartree) NormRD=13699.7061611160461 SCF= 2 Eeigen=-2805.9931094834860 (Hartree) NormRD=13017.7036447117080 SCF= 3 Eeigen=-2800.8993311498793 (Hartree) NormRD=12483.8299955471757 SCF= 4 Eeigen=-2803.9929763851919 (Hartree) NormRD=4246.1153469194151 SCF= 5 Eeigen=-2561.7150912436282 (Hartree) NormRD=1316.8707655628245 SCF= 6 Eeigen=-2474.1215670210354 (Hartree) NormRD=450.7504493598643 SCF= 7 Eeigen=-2442.1106189026041 (Hartree) NormRD=154.4367810323062 SCF= 8 Eeigen=-2430.9892926816915 (Hartree) NormRD= 53.0513492288354 SCF= 9 Eeigen=-2426.2462724934794 (Hartree) NormRD= 18.3107301272981 SCF= 10 Eeigen=-2423.5470144184615 (Hartree) NormRD= 6.3530264379329 SCF= 11 Eeigen=-2421.8318440410321 (Hartree) NormRD= 2.2142221234766 SCF= 12 Eeigen=-2420.7368894426018 (Hartree) NormRD= 0.7745352268185 SCF= 13 Eeigen=-2420.0477636497103 (Hartree) NormRD= 0.2717773035578 SCF= 14 Eeigen=-2419.6207357895028 (Hartree) NormRD= 0.0955869661312 SCF= 15 Eeigen=-2419.3581591424113 (Hartree) NormRD= 0.0336869673743 SCF= 16 Eeigen=-2419.1979976447778 (Hartree) NormRD= 0.0118921726488 SCF= 17 Eeigen=-2419.1007374696987 (Hartree) NormRD= 0.0042040892315 SCF= 18 Eeigen=-2419.0418712602855 (Hartree) NormRD= 0.0014879494043 SCF= 19 Eeigen=-2419.0063312090210 (Hartree) NormRD= 0.0005271319457 SCF= 20 Eeigen=-2418.9849152902989 (Hartree) NormRD= 0.0001868907664 SCF= 21 Eeigen=-2418.9720301654338 (Hartree) NormRD= 0.0000663021049 SCF= 22 Eeigen=-2418.9642875274744 (Hartree) NormRD= 0.0000235332102 SCF= 23 Eeigen=-2418.9596400297551 (Hartree) NormRD= 0.0000083560575 SCF= 24 Eeigen=-2418.9568530189572 (Hartree) NormRD= 0.0000029678884 SCF= 25 Eeigen=-2418.9551831136096 (Hartree) NormRD= 0.0000010543521 SCF= 26 Eeigen=-2418.9541833134472 (Hartree) NormRD= 0.0000003746170 SCF= 27 Eeigen=-2418.9535851359237 (Hartree) NormRD= 0.0000001331158 SCF= 28 Eeigen=-2418.9532274803505 (Hartree) NormRD= 0.0000000473035 SCF= 29 Eeigen=-2418.9530137646002 (Hartree) NormRD= 0.0000000168098 SCF= 30 Eeigen=-2418.9528861322192 (Hartree) NormRD= 0.0000000059735 SCF= 31 Eeigen=-2418.9528099503436 (Hartree) NormRD= 0.0000000021226 SCF= 32 Eeigen=-2418.9527645016997 (Hartree) NormRD= 0.0000000007542 SCF= 33 Eeigen=-2418.9527374010841 (Hartree) NormRD= 0.0000000002680 SCF= 34 Eeigen=-2418.9527252186881 (Hartree) NormRD= 0.0000000001296 SCF= 35 Eeigen=-2418.9527229494706 (Hartree) NormRD= 0.0000000001093 SCF= 36 Eeigen=-2418.9527226795099 (Hartree) NormRD= 0.0000000001070 SCF= 37 Eeigen=-2418.9527226503151 (Hartree) NormRD= 0.0000000001067 SCF= 38 Eeigen=-2418.9527226248429 (Hartree) NormRD= 0.0000000001065 SCF= 39 Eeigen=-2418.9527225994011 (Hartree) NormRD= 0.0000000001063 SCF= 40 Eeigen=-2418.9527225739721 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.8070214371314 n= 2 l= 0 -102.5800476865886 n= 2 l= 1 -91.8125057631024 n= 3 l= 0 -17.3073586952312 n= 3 l= 1 -13.8014354303778 n= 3 l= 2 -7.9652761845220 n= 4 l= 0 -2.2202703008437 n= 4 l= 1 -1.2859984913872 n= 4 l= 2 -0.0168378874279 n= 5 l= 0 0.0132630571813 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2418.9527225739721 Ekin = 4174.0770188290890 EHart = 1665.8010227156553 Exc = -119.5824759823035 Eec = -9766.1172129932638 Etot = Ekin + EHart + Exc + Eec Etot = -4045.8216474308228 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.21799325740558 l mu 0 1 0.01057725047418 l mu 0 2 1.03670315791275 l mu 0 3 2.63302161696513 l mu 0 4 4.70153711165651 l mu 1 0 -1.28302994614727 l mu 1 1 0.23207722835301 l mu 1 2 1.33001768010037 l mu 1 3 2.98529860769961 l mu 1 4 5.11813819029443 l mu 2 0 -0.01462561229045 l mu 2 1 0.68463244787190 l mu 2 2 1.90645512867453 l mu 2 3 3.62156680643116 l mu 2 4 5.80426964636267 l mu 3 0 0.69799355786007 l mu 3 1 1.53859102530894 l mu 3 2 2.73992570552439 l mu 3 3 4.42987420881538 l mu 3 4 6.62219192213755 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5