*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra11.0 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 2.565 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 11.00000 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=-21074.4834323690338 (Hartree) NormRD=367880.9573396315100 SCF= 2 Eeigen=-17254.6916045155158 (Hartree) NormRD=381460.2730883373879 SCF= 3 Eeigen=-16379.2629714713585 (Hartree) NormRD=351408.3169475581381 SCF= 4 Eeigen=-16390.3238883527774 (Hartree) NormRD=342162.5571267116466 SCF= 5 Eeigen=-16857.0103913689454 (Hartree) NormRD=159596.6380525961576 SCF= 6 Eeigen=-16284.5653809871419 (Hartree) NormRD=73354.5465869238687 SCF= 7 Eeigen=-15929.8210092623631 (Hartree) NormRD=34484.5115089805622 SCF= 8 Eeigen=-15676.8024379201088 (Hartree) NormRD=16297.2018658072939 SCF= 9 Eeigen=-15547.2415967274010 (Hartree) NormRD=7714.0062501127777 SCF= 10 Eeigen=-15486.9832298495403 (Hartree) NormRD=3658.2355508205437 SCF= 11 Eeigen=-15462.3238111599185 (Hartree) NormRD=1738.6880767693112 SCF= 12 Eeigen=-15454.3116241958978 (Hartree) NormRD=828.3673185340284 SCF= 13 Eeigen=-15453.2594662794236 (Hartree) NormRD=395.6578073333563 SCF= 14 Eeigen=-15454.6317109756856 (Hartree) NormRD=189.4553501249632 SCF= 15 Eeigen=-15456.5112946770296 (Hartree) NormRD= 90.9295289790938 SCF= 16 Eeigen=-15458.1808643417662 (Hartree) NormRD= 43.7381540367192 SCF= 17 Eeigen=-15459.4629613414127 (Hartree) NormRD= 21.0808466268579 SCF= 18 Eeigen=-15460.3777702345815 (Hartree) NormRD= 10.1780137590377 SCF= 19 Eeigen=-15461.0031914462743 (Hartree) NormRD= 4.9215893516945 SCF= 20 Eeigen=-15461.4193828921107 (Hartree) NormRD= 2.3830330612869 SCF= 21 Eeigen=-15461.6915386399342 (Hartree) NormRD= 1.1552219448568 SCF= 22 Eeigen=-15461.8673868391415 (Hartree) NormRD= 0.5605667087395 SCF= 23 Eeigen=-15461.9801837812429 (Hartree) NormRD= 0.2722442602228 SCF= 24 Eeigen=-15462.0517873855442 (Hartree) NormRD= 0.1323191244090 SCF= 25 Eeigen=-15462.0972236238395 (Hartree) NormRD= 0.0643477915071 SCF= 26 Eeigen=-15462.1257904812410 (Hartree) NormRD= 0.0313089221163 SCF= 27 Eeigen=-15462.1436944348770 (Hartree) NormRD= 0.0152401322032 SCF= 28 Eeigen=-15462.1549017702910 (Hartree) NormRD= 0.0074210137858 SCF= 29 Eeigen=-15462.1619099285763 (Hartree) NormRD= 0.0036146323639 SCF= 30 Eeigen=-15462.1663569641987 (Hartree) NormRD= 0.0017609328352 SCF= 31 Eeigen=-15462.1686687918718 (Hartree) NormRD= 0.0008580662154 SCF= 32 Eeigen=-15462.1702265605945 (Hartree) NormRD= 0.0004181807449 SCF= 33 Eeigen=-15462.1712495841803 (Hartree) NormRD= 0.0002038245131 SCF= 34 Eeigen=-15462.1719159225358 (Hartree) NormRD= 0.0000993538752 SCF= 35 Eeigen=-15462.1723487781837 (Hartree) NormRD= 0.0000484325871 SCF= 36 Eeigen=-15462.1726317644443 (Hartree) NormRD= 0.0000236105139 SCF= 37 Eeigen=-15462.1728188723318 (Hartree) NormRD= 0.0000115101278 SCF= 38 Eeigen=-15462.1729444438552 (Hartree) NormRD= 0.0000056111916 SCF= 39 Eeigen=-15462.1730301876596 (Hartree) NormRD= 0.0000027354248 SCF= 40 Eeigen=-15462.1730898235492 (Hartree) NormRD= 0.0000013334740 SCF= 41 Eeigen=-15462.1731320671224 (Hartree) NormRD= 0.0000006500261 SCF= 42 Eeigen=-15462.1731625061657 (Hartree) NormRD= 0.0000003168550 SCF= 43 Eeigen=-15462.1731847713818 (Hartree) NormRD= 0.0000001544440 SCF= 44 Eeigen=-15462.1732012642497 (Hartree) NormRD= 0.0000000752768 SCF= 45 Eeigen=-15462.1732136034570 (Hartree) NormRD= 0.0000000366884 SCF= 46 Eeigen=-15462.1732229037243 (Hartree) NormRD= 0.0000000178802 SCF= 47 Eeigen=-15462.1732299509877 (Hartree) NormRD= 0.0000000087135 SCF= 48 Eeigen=-15462.1732353086354 (Hartree) NormRD= 0.0000000042461 SCF= 49 Eeigen=-15462.1732393894727 (Hartree) NormRD= 0.0000000020690 SCF= 50 Eeigen=-15462.1732424997572 (Hartree) NormRD= 0.0000000010081 SCF= 51 Eeigen=-15462.1732448704315 (Hartree) NormRD= 0.0000000004912 SCF= 52 Eeigen=-15462.1732466753601 (Hartree) NormRD= 0.0000000002393 SCF= 53 Eeigen=-15462.1732473494740 (Hartree) NormRD= 0.0000000001736 SCF= 54 Eeigen=-15462.1732474916716 (Hartree) NormRD= 0.0000000001615 SCF= 55 Eeigen=-15462.1732475154386 (Hartree) NormRD= 0.0000000001595 SCF= 56 Eeigen=-15462.1732475193548 (Hartree) NormRD= 0.0000000001591 SCF= 57 Eeigen=-15462.1732475234567 (Hartree) NormRD= 0.0000000001588 SCF= 58 Eeigen=-15462.1732475273238 (Hartree) NormRD= 0.0000000001585 SCF= 59 Eeigen=-15462.1732475312983 (Hartree) NormRD= 0.0000000001582 SCF= 60 Eeigen=-15462.1732475350946 (Hartree) NormRD= 0.0000000001579 SCF= 61 Eeigen=-15462.1732475389890 (Hartree) NormRD= 0.0000000001576 SCF= 62 Eeigen=-15462.1732475428671 (Hartree) NormRD= 0.0000000001572 SCF= 63 Eeigen=-15462.1732475468325 (Hartree) NormRD= 0.0000000001569 SCF= 64 Eeigen=-15462.1732475506360 (Hartree) NormRD= 0.0000000001566 SCF= 65 Eeigen=-15462.1732475543267 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3730.0385768078040 n= 2 l= 0 -687.5986752714032 n= 2 l= 1 -592.6568200958714 n= 3 l= 0 -170.7512847748987 n= 3 l= 1 -143.5736316731498 n= 3 l= 2 -114.5261508986235 n= 4 l= 0 -41.7759102836591 n= 4 l= 1 -32.6978815888215 n= 4 l= 2 -21.8175929561049 n= 4 l= 3 -9.9994711924352 n= 5 l= 0 -8.6711315739080 n= 5 l= 1 -5.8963277250159 n= 5 l= 2 -2.5668677788723 n= 6 l= 0 -1.2490742950030 n= 6 l= 1 -0.6197804233713 n= 7 l= 0 -0.1192897367482 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15462.1732475543267 Ekin = 28043.7301296251244 EHart = 9416.1557789015860 Exc = -423.4264937049415 Eec = -61775.9286324650675 Etot = Ekin + EHart + Exc + Eec Etot = -24739.4692176432982 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.24769278323750 l mu 0 1 -0.12001767408376 l mu 0 2 0.08275133799400 l mu 0 3 0.36261665563798 l mu 0 4 0.75511501812625 l mu 1 0 -0.61797877566248 l mu 1 1 -0.02759356205102 l mu 1 2 0.17053966654228 l mu 1 3 0.47865339870368 l mu 1 4 0.89381105865829 l mu 2 0 -2.56154594056653 l mu 2 1 -0.05176407708228 l mu 2 2 0.10405179610654 l mu 2 3 0.34696677395654 l mu 2 4 0.69709383263464 l mu 3 0 0.08682969510870 l mu 3 1 0.16722105996205 l mu 3 2 0.36651904148121 l mu 3 3 0.67234038708878 l mu 3 4 1.07097216017093 l mu 4 0 0.20738640319330 l mu 4 1 0.45516552007767 l mu 4 2 0.77922194520473 l mu 4 3 1.17780415527337 l mu 4 4 1.65805830161713 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5