*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ra9.0 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 2.398 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 9.00000 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=-21074.4424634542265 (Hartree) NormRD=367806.6638256406877 SCF= 2 Eeigen=-17254.4809875874416 (Hartree) NormRD=381406.6685938529554 SCF= 3 Eeigen=-16378.9906379043823 (Hartree) NormRD=351412.4106004007044 SCF= 4 Eeigen=-16390.0468543512798 (Hartree) NormRD=342150.7670182487345 SCF= 5 Eeigen=-16856.3797518335996 (Hartree) NormRD=159589.0500335393299 SCF= 6 Eeigen=-16282.5333558427919 (Hartree) NormRD=73355.9951001485897 SCF= 7 Eeigen=-15929.9427659439261 (Hartree) NormRD=34482.7853514917879 SCF= 8 Eeigen=-15676.7688217009272 (Hartree) NormRD=16296.5306698788845 SCF= 9 Eeigen=-15547.1370531627399 (Hartree) NormRD=7713.7276409911919 SCF= 10 Eeigen=-15486.8493680635729 (Hartree) NormRD=3658.1191973091250 SCF= 11 Eeigen=-15462.1799758408979 (Hartree) NormRD=1738.6297181424463 SCF= 12 Eeigen=-15454.1552678581575 (Hartree) NormRD=828.3467618552199 SCF= 13 Eeigen=-15453.0598904299259 (Hartree) NormRD=395.6545889420798 SCF= 14 Eeigen=-15454.3244978405219 (Hartree) NormRD=189.4691571943567 SCF= 15 Eeigen=-15456.0531353140959 (Hartree) NormRD= 90.9349975062064 SCF= 16 Eeigen=-15457.5364273837840 (Hartree) NormRD= 43.7428109318598 SCF= 17 Eeigen=-15458.6294896539566 (Hartree) NormRD= 21.0834338272560 SCF= 18 Eeigen=-15459.3735463717221 (Hartree) NormRD= 10.1801833360085 SCF= 19 Eeigen=-15459.8552480714061 (Hartree) NormRD= 4.9228378016499 SCF= 20 Eeigen=-15460.1557076998179 (Hartree) NormRD= 2.3837485276004 SCF= 21 Eeigen=-15460.3383872315226 (Hartree) NormRD= 1.1556045880851 SCF= 22 Eeigen=-15460.4462759473681 (Hartree) NormRD= 0.5607644163248 SCF= 23 Eeigen=-15460.5079924179354 (Hartree) NormRD= 0.2723451685556 SCF= 24 Eeigen=-15460.5419275084969 (Hartree) NormRD= 0.1323645416367 SCF= 25 Eeigen=-15460.5595952957101 (Hartree) NormRD= 0.0643706375654 SCF= 26 Eeigen=-15460.5680097956028 (Hartree) NormRD= 0.0313202850145 SCF= 27 Eeigen=-15460.5713512345137 (Hartree) NormRD= 0.0152457355701 SCF= 28 Eeigen=-15460.5720573082581 (Hartree) NormRD= 0.0074237560100 SCF= 29 Eeigen=-15460.5715137002353 (Hartree) NormRD= 0.0036159622083 SCF= 30 Eeigen=-15460.5704749995402 (Hartree) NormRD= 0.0017616707853 SCF= 31 Eeigen=-15460.5693376298841 (Hartree) NormRD= 0.0008584319244 SCF= 32 Eeigen=-15460.5682835269035 (Hartree) NormRD= 0.0004183591827 SCF= 33 Eeigen=-15460.5673863344182 (Hartree) NormRD= 0.0002039106441 SCF= 34 Eeigen=-15460.5666608572210 (Hartree) NormRD= 0.0000993950282 SCF= 35 Eeigen=-15460.5660941548213 (Hartree) NormRD= 0.0000484520154 SCF= 36 Eeigen=-15460.5656653503265 (Hartree) NormRD= 0.0000236196654 SCF= 37 Eeigen=-15460.5653443470237 (Hartree) NormRD= 0.0000115144080 SCF= 38 Eeigen=-15460.5651079227282 (Hartree) NormRD= 0.0000056131789 SCF= 39 Eeigen=-15460.5649360880288 (Hartree) NormRD= 0.0000027363402 SCF= 40 Eeigen=-15460.5648125961143 (Hartree) NormRD= 0.0000013338925 SCF= 41 Eeigen=-15460.5647247161141 (Hartree) NormRD= 0.0000006502153 SCF= 42 Eeigen=-15460.5646627350015 (Hartree) NormRD= 0.0000003169395 SCF= 43 Eeigen=-15460.5646193802240 (Hartree) NormRD= 0.0000001544813 SCF= 44 Eeigen=-15460.5645892931989 (Hartree) NormRD= 0.0000000752929 SCF= 45 Eeigen=-15460.5645685745931 (Hartree) NormRD= 0.0000000366951 SCF= 46 Eeigen=-15460.5645544180043 (Hartree) NormRD= 0.0000000178830 SCF= 47 Eeigen=-15460.5645448231371 (Hartree) NormRD= 0.0000000087146 SCF= 48 Eeigen=-15460.5645383743577 (Hartree) NormRD= 0.0000000042465 SCF= 49 Eeigen=-15460.5645340799965 (Hartree) NormRD= 0.0000000020691 SCF= 50 Eeigen=-15460.5645312497363 (Hartree) NormRD= 0.0000000010081 SCF= 51 Eeigen=-15460.5645294059559 (Hartree) NormRD= 0.0000000004911 SCF= 52 Eeigen=-15460.5645282218338 (Hartree) NormRD= 0.0000000002393 SCF= 53 Eeigen=-15460.5645278547581 (Hartree) NormRD= 0.0000000001735 SCF= 54 Eeigen=-15460.5645277832173 (Hartree) NormRD= 0.0000000001614 SCF= 55 Eeigen=-15460.5645277713429 (Hartree) NormRD= 0.0000000001595 SCF= 56 Eeigen=-15460.5645277697076 (Hartree) NormRD= 0.0000000001591 SCF= 57 Eeigen=-15460.5645277672502 (Hartree) NormRD= 0.0000000001588 SCF= 58 Eeigen=-15460.5645277658787 (Hartree) NormRD= 0.0000000001585 SCF= 59 Eeigen=-15460.5645277637450 (Hartree) NormRD= 0.0000000001582 SCF= 60 Eeigen=-15460.5645277620115 (Hartree) NormRD= 0.0000000001579 SCF= 61 Eeigen=-15460.5645277601361 (Hartree) NormRD= 0.0000000001575 SCF= 62 Eeigen=-15460.5645277580461 (Hartree) NormRD= 0.0000000001572 SCF= 63 Eeigen=-15460.5645277558469 (Hartree) NormRD= 0.0000000001569 SCF= 64 Eeigen=-15460.5645277544227 (Hartree) NormRD= 0.0000000001566 SCF= 65 Eeigen=-15460.5645277525255 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3729.9948305194830 n= 2 l= 0 -687.5731716637033 n= 2 l= 1 -592.6340508518147 n= 3 l= 0 -170.7327549570574 n= 3 l= 1 -143.5526853566876 n= 3 l= 2 -114.5092522713460 n= 4 l= 0 -41.7590619115676 n= 4 l= 1 -32.6796293770000 n= 4 l= 2 -21.7999875992552 n= 4 l= 3 -9.9835027851585 n= 5 l= 0 -8.6545492493230 n= 5 l= 1 -5.8792815377722 n= 5 l= 2 -2.5500508094040 n= 6 l= 0 -1.2330736132681 n= 6 l= 1 -0.6043565850076 n= 7 l= 0 -0.1038379408777 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15460.5645277525255 Ekin = 28044.0133182285135 EHart = 9417.4432730277040 Exc = -423.4408476120547 Eec = -61777.1596082393226 Etot = Ekin + EHart + Exc + Eec Etot = -24739.1438645951603 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.23171554675946 l mu 0 1 -0.10463374455890 l mu 0 2 0.19374007576368 l mu 0 3 0.65151194962336 l mu 0 4 1.27401311615958 l mu 1 0 -0.60259213253743 l mu 1 1 0.00363914770773 l mu 1 2 0.32648532509896 l mu 1 3 0.82129867484971 l mu 1 4 1.47065560555447 l mu 2 0 -2.54481807282309 l mu 2 1 -0.03639507020611 l mu 2 2 0.19307050610693 l mu 2 3 0.58338215272000 l mu 2 4 1.13475089737038 l mu 3 0 0.11467160254843 l mu 3 1 0.24164863381535 l mu 3 2 0.56397927876856 l mu 3 3 1.03455979640693 l mu 3 4 1.64745476804353 l mu 4 0 0.31110786855313 l mu 4 1 0.68125030099326 l mu 4 2 1.15702942085459 l mu 4 3 1.75221572887947 l mu 4 4 2.48355608551405 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5