*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< 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 1.40000 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 5.00000 num.of.partition 2200 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10893.7961287653270 (Hartree) NormRD=144665.1971777527942 SCF= 2 Eeigen=-9797.5626066870536 (Hartree) NormRD=133962.8576534616004 SCF= 3 Eeigen=-9794.3249191921695 (Hartree) NormRD=130126.3723756109248 SCF= 4 Eeigen=-10026.8231680650242 (Hartree) NormRD=43605.8990854123549 SCF= 5 Eeigen=-9162.5699115718999 (Hartree) NormRD=13821.7004589546668 SCF= 6 Eeigen=-8956.6178496798293 (Hartree) NormRD=4670.2367084482330 SCF= 7 Eeigen=-8918.8197205037595 (Hartree) NormRD=1586.5543561570157 SCF= 8 Eeigen=-8914.0158392871381 (Hartree) NormRD=544.3204196392893 SCF= 9 Eeigen=-8909.3106851632474 (Hartree) NormRD=188.5920747910997 SCF= 10 Eeigen=-8907.3751118889340 (Hartree) NormRD= 65.8102359950327 SCF= 11 Eeigen=-8905.4914729237080 (Hartree) NormRD= 23.0854793925562 SCF= 12 Eeigen=-8904.4462978541123 (Hartree) NormRD= 8.1306315440879 SCF= 13 Eeigen=-8903.5897334070414 (Hartree) NormRD= 2.8717238289816 SCF= 14 Eeigen=-8903.0877053710210 (Hartree) NormRD= 1.0166363718710 SCF= 15 Eeigen=-8902.7205203173362 (Hartree) NormRD= 0.3606284041485 SCF= 16 Eeigen=-8902.5033062005714 (Hartree) NormRD= 0.1280651122154 SCF= 17 Eeigen=-8902.3551237936081 (Hartree) NormRD= 0.0455241196920 SCF= 18 Eeigen=-8902.2670268692000 (Hartree) NormRD= 0.0161966005304 SCF= 19 Eeigen=-8902.2094869653229 (Hartree) NormRD= 0.0057658413997 SCF= 20 Eeigen=-8902.1753394467396 (Hartree) NormRD= 0.0020536327940 SCF= 21 Eeigen=-8902.1536503457119 (Hartree) NormRD= 0.0007316872294 SCF= 22 Eeigen=-8902.1407872428972 (Hartree) NormRD= 0.0002607680344 SCF= 23 Eeigen=-8902.1327709008820 (Hartree) NormRD= 0.0000929511245 SCF= 24 Eeigen=-8902.1280202432990 (Hartree) NormRD= 0.0000331375907 SCF= 25 Eeigen=-8902.1250990114349 (Hartree) NormRD= 0.0000118144843 SCF= 26 Eeigen=-8902.1233688179236 (Hartree) NormRD= 0.0000042124680 SCF= 27 Eeigen=-8902.1223151611721 (Hartree) NormRD= 0.0000015019630 SCF= 28 Eeigen=-8902.1216914176111 (Hartree) NormRD= 0.0000005355328 SCF= 29 Eeigen=-8902.1213143058503 (Hartree) NormRD= 0.0000001909403 SCF= 30 Eeigen=-8902.1210911834060 (Hartree) NormRD= 0.0000000680768 SCF= 31 Eeigen=-8902.1209570344527 (Hartree) NormRD= 0.0000000242703 SCF= 32 Eeigen=-8902.1208777130960 (Hartree) NormRD= 0.0000000086523 SCF= 33 Eeigen=-8902.1208302335890 (Hartree) NormRD= 0.0000000030843 SCF= 34 Eeigen=-8902.1208021802431 (Hartree) NormRD= 0.0000000010994 SCF= 35 Eeigen=-8902.1207854496806 (Hartree) NormRD= 0.0000000003919 SCF= 36 Eeigen=-8902.1207755732466 (Hartree) NormRD= 0.0000000001397 SCF= 37 Eeigen=-8902.1207732723415 (Hartree) NormRD= 0.0000000000990 SCF= 38 Eeigen=-8902.1207730026290 (Hartree) NormRD= 0.0000000000947 SCF= 39 Eeigen=-8902.1207729765665 (Hartree) NormRD= 0.0000000000943 SCF= 40 Eeigen=-8902.1207729645303 (Hartree) NormRD= 0.0000000000941 SCF= 41 Eeigen=-8902.1207729525213 (Hartree) NormRD= 0.0000000000939 SCF= 42 Eeigen=-8902.1207729405542 (Hartree) NormRD= 0.0000000000937 SCF= 43 Eeigen=-8902.1207729285834 (Hartree) NormRD= 0.0000000000935 SCF= 44 Eeigen=-8902.1207729166108 (Hartree) NormRD= 0.0000000000934 SCF= 45 Eeigen=-8902.1207729046419 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.5326287837706 n= 2 l= 0 -393.5186365380354 n= 2 l= 1 -347.7725414959267 n= 3 l= 0 -89.0885061855967 n= 3 l= 1 -75.3730338795764 n= 3 l= 2 -58.0943491262558 n= 4 l= 0 -17.6128060321725 n= 4 l= 1 -13.0972053555688 n= 4 l= 2 -6.9805897494690 n= 4 l= 3 -0.2455697258166 n= 5 l= 0 -2.1395437836626 n= 5 l= 1 -1.0885081947711 n= 5 l= 2 0.0125185955119 n= 6 l= 0 -0.0869751899682 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8902.1207729046419 Ekin = 15903.3554709653617 EHart = 5730.6655776546031 Exc = -292.2018129868041 Eec = -35878.9806711890342 Etot = Ekin + EHart + Exc + Eec Etot = -14537.1614355558740 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.13761030294340 l mu 0 1 -0.08902648468895 l mu 0 2 0.58267724310384 l mu 0 3 1.64632814351593 l mu 0 4 3.06333256467719 l mu 1 0 -1.08676464407055 l mu 1 1 0.10228690223777 l mu 1 2 0.83199836774928 l mu 1 3 1.93966934607450 l mu 1 4 3.36912987655959 l mu 2 0 0.01361092312889 l mu 2 1 0.48618726592559 l mu 2 2 1.34405252885356 l mu 2 3 2.55209378446526 l mu 2 4 4.08624691011588 l mu 3 0 -0.22748607803555 l mu 3 1 0.48212192970082 l mu 3 2 1.21953771899748 l mu 3 3 2.30828689019301 l mu 3 4 3.77755939013464 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5