*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra6.0 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 2.079 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 6.00000 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=-21074.3643349457270 (Hartree) NormRD=367816.5275224487996 SCF= 2 Eeigen=-17254.1118844659613 (Hartree) NormRD=381353.6186456863070 SCF= 3 Eeigen=-16378.4751603251734 (Hartree) NormRD=351420.0180752770393 SCF= 4 Eeigen=-16389.6086253447429 (Hartree) NormRD=342140.2691916956683 SCF= 5 Eeigen=-16856.4270294684175 (Hartree) NormRD=159572.5080724447325 SCF= 6 Eeigen=-16288.4921269635470 (Hartree) NormRD=73357.0934140030586 SCF= 7 Eeigen=-15927.0791172795234 (Hartree) NormRD=34485.7726439226535 SCF= 8 Eeigen=-15675.2322587242707 (Hartree) NormRD=16297.5165792155149 SCF= 9 Eeigen=-15546.2661000686749 (Hartree) NormRD=7714.1111382556937 SCF= 10 Eeigen=-15486.1866860925893 (Hartree) NormRD=3658.3862490265860 SCF= 11 Eeigen=-15461.2344120212056 (Hartree) NormRD=1738.8984985765833 SCF= 12 Eeigen=-15452.4169179304117 (Hartree) NormRD=828.5830254158926 SCF= 13 Eeigen=-15450.1832943967456 (Hartree) NormRD=395.8336782973275 SCF= 14 Eeigen=-15450.2203377708411 (Hartree) NormRD=189.5784006701118 SCF= 15 Eeigen=-15450.7918223487268 (Hartree) NormRD= 91.0112624757224 SCF= 16 Eeigen=-15451.3067747317400 (Hartree) NormRD= 43.7879737939945 SCF= 17 Eeigen=-15451.6304294485708 (Hartree) NormRD= 21.1090021685126 SCF= 18 Eeigen=-15451.7834683809888 (Hartree) NormRD= 10.1934981121549 SCF= 19 Eeigen=-15451.8208501563877 (Hartree) NormRD= 4.9298667087307 SCF= 20 Eeigen=-15451.7918368932569 (Hartree) NormRD= 2.3873833502292 SCF= 21 Eeigen=-15451.7315603542902 (Hartree) NormRD= 1.1574751109524 SCF= 22 Eeigen=-15451.6620022931493 (Hartree) NormRD= 0.5617248817640 SCF= 23 Eeigen=-15451.5944425174184 (Hartree) NormRD= 0.2728348145414 SCF= 24 Eeigen=-15451.5345257985809 (Hartree) NormRD= 0.1326131486171 SCF= 25 Eeigen=-15451.4842469277992 (Hartree) NormRD= 0.0644964663364 SCF= 26 Eeigen=-15451.4435630136359 (Hartree) NormRD= 0.0313859259890 SCF= 27 Eeigen=-15451.4116794352485 (Hartree) NormRD= 0.0152787360732 SCF= 28 Eeigen=-15451.3869785975494 (Hartree) NormRD= 0.0074403286374 SCF= 29 Eeigen=-15451.3681455939623 (Hartree) NormRD= 0.0036242763755 SCF= 30 Eeigen=-15451.3539629192819 (Hartree) NormRD= 0.0017658388696 SCF= 31 Eeigen=-15451.3433872007408 (Hartree) NormRD= 0.0008637664497 SCF= 32 Eeigen=-15451.3357498285150 (Hartree) NormRD= 0.0004209787889 SCF= 33 Eeigen=-15451.3301099525997 (Hartree) NormRD= 0.0002051985718 SCF= 34 Eeigen=-15451.3259764834365 (Hartree) NormRD= 0.0001000288822 SCF= 35 Eeigen=-15451.3229648621200 (Hartree) NormRD= 0.0000487643194 SCF= 36 Eeigen=-15451.3207811092143 (Hartree) NormRD= 0.0000237736011 SCF= 37 Eeigen=-15451.3192040101712 (Hartree) NormRD= 0.0000115903294 SCF= 38 Eeigen=-15451.3180689560158 (Hartree) NormRD= 0.0000056506412 SCF= 39 Eeigen=-15451.3172544964709 (Hartree) NormRD= 0.0000027548319 SCF= 40 Eeigen=-15451.3166716262876 (Hartree) NormRD= 0.0000013430225 SCF= 41 Eeigen=-15451.3162554738046 (Hartree) NormRD= 0.0000006547241 SCF= 42 Eeigen=-15451.3159589783772 (Hartree) NormRD= 0.0000003191663 SCF= 43 Eeigen=-15451.3157481353319 (Hartree) NormRD= 0.0000001555812 SCF= 44 Eeigen=-15451.3155984583991 (Hartree) NormRD= 0.0000000758361 SCF= 45 Eeigen=-15451.3154923684615 (Hartree) NormRD= 0.0000000369635 SCF= 46 Eeigen=-15451.3154172796276 (Hartree) NormRD= 0.0000000180155 SCF= 47 Eeigen=-15451.3153642018697 (Hartree) NormRD= 0.0000000087800 SCF= 48 Eeigen=-15451.3153267283706 (Hartree) NormRD= 0.0000000042788 SCF= 49 Eeigen=-15451.3153003003317 (Hartree) NormRD= 0.0000000020851 SCF= 50 Eeigen=-15451.3152816811926 (Hartree) NormRD= 0.0000000010160 SCF= 51 Eeigen=-15451.3152685761052 (Hartree) NormRD= 0.0000000004950 SCF= 52 Eeigen=-15451.3152593593768 (Hartree) NormRD= 0.0000000002412 SCF= 53 Eeigen=-15451.3152561532825 (Hartree) NormRD= 0.0000000001745 SCF= 54 Eeigen=-15451.3152554945864 (Hartree) NormRD= 0.0000000001621 SCF= 55 Eeigen=-15451.3152553831987 (Hartree) NormRD= 0.0000000001601 SCF= 56 Eeigen=-15451.3152553657674 (Hartree) NormRD= 0.0000000001597 SCF= 57 Eeigen=-15451.3152553481414 (Hartree) NormRD= 0.0000000001594 SCF= 58 Eeigen=-15451.3152553305790 (Hartree) NormRD= 0.0000000001591 SCF= 59 Eeigen=-15451.3152553129676 (Hartree) NormRD= 0.0000000001588 SCF= 60 Eeigen=-15451.3152552954070 (Hartree) NormRD= 0.0000000001585 SCF= 61 Eeigen=-15451.3152552778283 (Hartree) NormRD= 0.0000000001581 SCF= 62 Eeigen=-15451.3152552603678 (Hartree) NormRD= 0.0000000001578 SCF= 63 Eeigen=-15451.3152552428128 (Hartree) NormRD= 0.0000000001575 SCF= 64 Eeigen=-15451.3152552253323 (Hartree) NormRD= 0.0000000001572 SCF= 65 Eeigen=-15451.3152552073443 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3729.8390646031467 n= 2 l= 0 -687.4530581922697 n= 2 l= 1 -592.5191455033028 n= 3 l= 0 -170.6262473394791 n= 3 l= 1 -143.4415789208487 n= 3 l= 2 -114.4058568420290 n= 4 l= 0 -41.6561630313233 n= 4 l= 1 -32.5741126903452 n= 4 l= 2 -21.6957649192171 n= 4 l= 3 -9.8824384710157 n= 5 l= 0 -8.5536712483518 n= 5 l= 1 -5.7779679314175 n= 5 l= 2 -2.4502924196873 n= 6 l= 0 -1.1414456579290 n= 6 l= 1 -0.5189419411819 n= 7 l= 0 0.0439036318928 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15451.3152552073443 Ekin = 28045.3478182865765 EHart = 9425.9312555952765 Exc = -423.5661208130571 Eec = -61786.0589639941973 Etot = Ekin + EHart + Exc + Eec Etot = -24738.3460109254011 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.14014376790678 l mu 0 1 0.04213492776580 l mu 0 2 0.85189870787895 l mu 0 3 2.05347990310445 l mu 0 4 3.55899340183811 l mu 1 0 -0.51726153834422 l mu 1 1 0.25043012952800 l mu 1 2 1.14609561660209 l mu 1 3 2.38452325407104 l mu 1 4 3.88252383312597 l mu 2 0 -2.44523916965559 l mu 2 1 0.07265866788290 l mu 2 2 0.67152319877294 l mu 2 3 1.69083646031208 l mu 2 4 3.07450320827716 l mu 3 0 0.23044862756164 l mu 3 1 0.60017809207923 l mu 3 2 1.40565041505381 l mu 3 3 2.55358597592831 l mu 3 4 4.04591953210754 l mu 4 0 0.72769659481455 l mu 4 1 1.53825987592332 l mu 4 2 2.62775304478131 l mu 4 3 4.06587315195610 l mu 4 4 5.85718278730302 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5