*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 88 max.ocupied.N 7 total.electron 88.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.485 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21074.4636966798826 (Hartree) NormRD=367877.9721119877649 SCF= 2 Eeigen=-17254.5831158468027 (Hartree) NormRD=381430.9471736006089 SCF= 3 Eeigen=-16379.1304835283281 (Hartree) NormRD=351410.2146728608641 SCF= 4 Eeigen=-16390.1442775330906 (Hartree) NormRD=342156.3785093075712 SCF= 5 Eeigen=-16856.1635363011337 (Hartree) NormRD=159594.0903782483656 SCF= 6 Eeigen=-16278.5775928209678 (Hartree) NormRD=73355.6038133070542 SCF= 7 Eeigen=-15930.1574916702975 (Hartree) NormRD=34482.1511232566700 SCF= 8 Eeigen=-15676.9338553377056 (Hartree) NormRD=16296.2018542425867 SCF= 9 Eeigen=-15547.2671630971163 (Hartree) NormRD=7713.5447110165960 SCF= 10 Eeigen=-15486.9575676638815 (Hartree) NormRD=3658.0234741500922 SCF= 11 Eeigen=-15462.2756629261694 (Hartree) NormRD=1738.5833108611278 SCF= 12 Eeigen=-15454.2527693976208 (Hartree) NormRD=828.3192061500558 SCF= 13 Eeigen=-15453.1878144059319 (Hartree) NormRD=395.6367577776520 SCF= 14 Eeigen=-15454.5332306520231 (Hartree) NormRD=189.4514997131297 SCF= 15 Eeigen=-15456.3643557824671 (Hartree) NormRD= 90.9297802620598 SCF= 16 Eeigen=-15457.9702634828373 (Hartree) NormRD= 43.7389872153200 SCF= 17 Eeigen=-15459.1826146247004 (Hartree) NormRD= 21.0816801651706 SCF= 18 Eeigen=-15460.0314922986181 (Hartree) NormRD= 10.1786366758886 SCF= 19 Eeigen=-15460.5995491776266 (Hartree) NormRD= 4.9219728940320 SCF= 20 Eeigen=-15460.9679068924743 (Hartree) NormRD= 2.3832872588957 SCF= 21 Eeigen=-15461.2027516841281 (Hartree) NormRD= 1.1553439912828 SCF= 22 Eeigen=-15461.3502540020309 (Hartree) NormRD= 0.5606318093779 SCF= 23 Eeigen=-15461.4414835463504 (Hartree) NormRD= 0.2722783940070 SCF= 24 Eeigen=-15461.4971767424449 (Hartree) NormRD= 0.1323311892600 SCF= 25 Eeigen=-15461.5307718522454 (Hartree) NormRD= 0.0643540903915 SCF= 26 Eeigen=-15461.5507671537744 (Hartree) NormRD= 0.0313121167052 SCF= 27 Eeigen=-15461.5625013081899 (Hartree) NormRD= 0.0152417202401 SCF= 28 Eeigen=-15461.5692706340978 (Hartree) NormRD= 0.0074217897370 SCF= 29 Eeigen=-15461.5730948678338 (Hartree) NormRD= 0.0036150023890 SCF= 30 Eeigen=-15461.5751963564981 (Hartree) NormRD= 0.0017612038465 SCF= 31 Eeigen=-15461.5763114376277 (Hartree) NormRD= 0.0008582053266 SCF= 32 Eeigen=-15461.5768713501602 (Hartree) NormRD= 0.0004182495240 SCF= 33 Eeigen=-15461.5771291678629 (Hartree) NormRD= 0.0002038577179 SCF= 34 Eeigen=-15461.5772293186001 (Hartree) NormRD= 0.0000993695546 SCF= 35 Eeigen=-15461.5772522415355 (Hartree) NormRD= 0.0000484398734 SCF= 36 Eeigen=-15461.5772412853130 (Hartree) NormRD= 0.0000236138500 SCF= 37 Eeigen=-15461.5772187299881 (Hartree) NormRD= 0.0000115116324 SCF= 38 Eeigen=-15461.5771951970382 (Hartree) NormRD= 0.0000056118591 SCF= 39 Eeigen=-15461.5771750873828 (Hartree) NormRD= 0.0000027357152 SCF= 40 Eeigen=-15461.5771596555769 (Hartree) NormRD= 0.0000013335975 SCF= 41 Eeigen=-15461.5771486998892 (Hartree) NormRD= 0.0000006500703 SCF= 42 Eeigen=-15461.5771434043363 (Hartree) NormRD= 0.0000003168768 SCF= 43 Eeigen=-15461.5771380893002 (Hartree) NormRD= 0.0000001544520 SCF= 44 Eeigen=-15461.5771352508764 (Hartree) NormRD= 0.0000000752793 SCF= 45 Eeigen=-15461.5771339845396 (Hartree) NormRD= 0.0000000366890 SCF= 46 Eeigen=-15461.5771336872604 (Hartree) NormRD= 0.0000000178802 SCF= 47 Eeigen=-15461.5771339557195 (Hartree) NormRD= 0.0000000087133 SCF= 48 Eeigen=-15461.5771345225639 (Hartree) NormRD= 0.0000000042459 SCF= 49 Eeigen=-15461.5771352160773 (Hartree) NormRD= 0.0000000020689 SCF= 50 Eeigen=-15461.5771359310584 (Hartree) NormRD= 0.0000000010080 SCF= 51 Eeigen=-15461.5771366068511 (Hartree) NormRD= 0.0000000004911 SCF= 52 Eeigen=-15461.5771372131749 (Hartree) NormRD= 0.0000000002393 SCF= 53 Eeigen=-15461.5771374710093 (Hartree) NormRD= 0.0000000001735 SCF= 54 Eeigen=-15461.5771375276563 (Hartree) NormRD= 0.0000000001614 SCF= 55 Eeigen=-15461.5771375375025 (Hartree) NormRD= 0.0000000001595 SCF= 56 Eeigen=-15461.5771375391305 (Hartree) NormRD= 0.0000000001591 SCF= 57 Eeigen=-15461.5771375404674 (Hartree) NormRD= 0.0000000001588 SCF= 58 Eeigen=-15461.5771375423119 (Hartree) NormRD= 0.0000000001585 SCF= 59 Eeigen=-15461.5771375436179 (Hartree) NormRD= 0.0000000001582 SCF= 60 Eeigen=-15461.5771375451932 (Hartree) NormRD= 0.0000000001579 SCF= 61 Eeigen=-15461.5771375467721 (Hartree) NormRD= 0.0000000001575 SCF= 62 Eeigen=-15461.5771375483037 (Hartree) NormRD= 0.0000000001572 SCF= 63 Eeigen=-15461.5771375500917 (Hartree) NormRD= 0.0000000001569 SCF= 64 Eeigen=-15461.5771375516942 (Hartree) NormRD= 0.0000000001566 SCF= 65 Eeigen=-15461.5771375532640 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3730.0196175136070 n= 2 l= 0 -687.5884560440938 n= 2 l= 1 -592.6479103635879 n= 3 l= 0 -170.7444129338838 n= 3 l= 1 -143.5656018531664 n= 3 l= 2 -114.5200594519148 n= 4 l= 0 -41.7698461868048 n= 4 l= 1 -32.6911441287252 n= 4 l= 2 -21.8111646813867 n= 4 l= 3 -9.9938271383969 n= 5 l= 0 -8.6651753905049 n= 5 l= 1 -5.8901430547385 n= 5 l= 2 -2.5607776109749 n= 6 l= 0 -1.2432869747955 n= 6 l= 1 -0.6141659320719 n= 7 l= 0 -0.1140790459111 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15461.5771375532640 Ekin = 28043.8558925020952 EHart = 9416.5996535013346 Exc = -423.4309863282197 Eec = -61776.3402736974240 Etot = Ekin + EHart + Exc + Eec Etot = -24739.3157140222138 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.24191619251103 l mu 0 1 -0.11482946919853 l mu 0 2 0.12543043870262 l mu 0 3 0.47929789449324 l mu 0 4 0.96830753601698 l mu 1 0 -0.61238136842254 l mu 1 1 -0.01646545278367 l mu 1 2 0.23241741629294 l mu 1 3 0.61855362809403 l mu 1 4 1.13261341398226 l mu 2 0 -2.55549823539156 l mu 2 1 -0.04631255451136 l mu 2 2 0.13915584156789 l mu 2 3 0.44347643490113 l mu 2 4 0.87781181113512 l mu 3 0 0.09858379900609 l mu 3 1 0.19695849191225 l mu 3 2 0.44860132579535 l mu 3 3 0.82378805037219 l mu 3 4 1.31231306410805 l mu 4 0 0.25068332725807 l mu 4 1 0.55108082190499 l mu 4 2 0.93987973788577 l mu 4 3 1.42076391638065 l mu 4 4 2.00571656986179 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5