*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 1.70000 local.origin.ratio 3.60000 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=-35501.1836272043220 (Hartree) NormRD=869744.8219811733579 SCF= 2 Eeigen=-28300.2168717758141 (Hartree) NormRD=848543.8866278487258 SCF= 3 Eeigen=-24534.6255936697817 (Hartree) NormRD=732818.8958867995534 SCF= 4 Eeigen=-24201.4728790974768 (Hartree) NormRD=344934.5068807412754 SCF= 5 Eeigen=-23837.8973134592343 (Hartree) NormRD=162343.0134538360289 SCF= 6 Eeigen=-23632.8878802803083 (Hartree) NormRD=76816.8022332683322 SCF= 7 Eeigen=-23511.3770260842102 (Hartree) NormRD=36486.9289136464431 SCF= 8 Eeigen=-23455.4212251133758 (Hartree) NormRD=17390.8233516507462 SCF= 9 Eeigen=-23440.8093609314674 (Hartree) NormRD=8315.3371155705045 SCF= 10 Eeigen=-23445.6611819531608 (Hartree) NormRD=3987.8511176738180 SCF= 11 Eeigen=-23455.1969862409205 (Hartree) NormRD=1917.8533959625472 SCF= 12 Eeigen=-23462.7001623997458 (Hartree) NormRD=924.6534832867835 SCF= 13 Eeigen=-23466.9900363837296 (Hartree) NormRD=446.7396767109520 SCF= 14 Eeigen=-23468.9484412382444 (Hartree) NormRD=216.2052674094530 SCF= 15 Eeigen=-23469.5965356330125 (Hartree) NormRD=104.7796390806902 SCF= 16 Eeigen=-23469.6088703143032 (Hartree) NormRD= 50.8338382706668 SCF= 17 Eeigen=-23469.3604023935150 (Hartree) NormRD= 24.6850169334604 SCF= 18 Eeigen=-23469.0393919796588 (Hartree) NormRD= 11.9954628931303 SCF= 19 Eeigen=-23468.7304017709866 (Hartree) NormRD= 5.8325792926894 SCF= 20 Eeigen=-23468.4647961699775 (Hartree) NormRD= 2.8374509689558 SCF= 21 Eeigen=-23468.2511761290880 (Hartree) NormRD= 1.3809182316215 SCF= 22 Eeigen=-23468.0842212786811 (Hartree) NormRD= 0.6722962586689 SCF= 23 Eeigen=-23467.9575068666600 (Hartree) NormRD= 0.3273994995420 SCF= 24 Eeigen=-23467.8628731821955 (Hartree) NormRD= 0.1594767438915 SCF= 25 Eeigen=-23467.7928759510869 (Hartree) NormRD= 0.0776961167241 SCF= 26 Eeigen=-23467.7415881637717 (Hartree) NormRD= 0.0378588509623 SCF= 27 Eeigen=-23467.7042473028887 (Hartree) NormRD= 0.0184498789868 SCF= 28 Eeigen=-23467.6768225206288 (Hartree) NormRD= 0.0089918402734 SCF= 29 Eeigen=-23467.6572239009874 (Hartree) NormRD= 0.0043826122000 SCF= 30 Eeigen=-23467.6431740204389 (Hartree) NormRD= 0.0021361714581 SCF= 31 Eeigen=-23467.6331256355188 (Hartree) NormRD= 0.0010412377657 SCF= 32 Eeigen=-23467.6259501519817 (Hartree) NormRD= 0.0005075361358 SCF= 33 Eeigen=-23467.6208371649627 (Hartree) NormRD= 0.0002473894404 SCF= 34 Eeigen=-23467.6172003662468 (Hartree) NormRD= 0.0001205833089 SCF= 35 Eeigen=-23467.6146176915099 (Hartree) NormRD= 0.0000587733691 SCF= 36 Eeigen=-23467.6127862576468 (Hartree) NormRD= 0.0000286455729 SCF= 37 Eeigen=-23467.6114892651058 (Hartree) NormRD= 0.0000139609439 SCF= 38 Eeigen=-23467.6105718748768 (Hartree) NormRD= 0.0000068037712 SCF= 39 Eeigen=-23467.6099237193084 (Hartree) NormRD= 0.0000033155846 SCF= 40 Eeigen=-23467.6094662665164 (Hartree) NormRD= 0.0000016156387 SCF= 41 Eeigen=-23467.6091437261384 (Hartree) NormRD= 0.0000007872283 SCF= 42 Eeigen=-23467.6089165208068 (Hartree) NormRD= 0.0000003835556 SCF= 43 Eeigen=-23467.6087566124806 (Hartree) NormRD= 0.0000001868643 SCF= 44 Eeigen=-23467.6086441622101 (Hartree) NormRD= 0.0000000910320 SCF= 45 Eeigen=-23467.6085651476933 (Hartree) NormRD= 0.0000000443437 SCF= 46 Eeigen=-23467.6085096696297 (Hartree) NormRD= 0.0000000215993 SCF= 47 Eeigen=-23467.6084707444606 (Hartree) NormRD= 0.0000000105200 SCF= 48 Eeigen=-23467.6084434531585 (Hartree) NormRD= 0.0000000051234 SCF= 49 Eeigen=-23467.6084243316727 (Hartree) NormRD= 0.0000000024950 SCF= 50 Eeigen=-23467.6084109418553 (Hartree) NormRD= 0.0000000012150 SCF= 51 Eeigen=-23467.6084015729066 (Hartree) NormRD= 0.0000000005916 SCF= 52 Eeigen=-23467.6083950200918 (Hartree) NormRD= 0.0000000002880 SCF= 53 Eeigen=-23467.6083923104343 (Hartree) NormRD= 0.0000000001942 SCF= 54 Eeigen=-23467.6083916696552 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-23467.6083915515446 (Hartree) NormRD= 0.0000000001713 SCF= 56 Eeigen=-23467.6083915310373 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23467.6083915192576 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-23467.6083915075906 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23467.6083914956253 (Hartree) NormRD= 0.0000000001696 SCF= 60 Eeigen=-23467.6083914837036 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-23467.6083914723495 (Hartree) NormRD= 0.0000000001690 SCF= 62 Eeigen=-23467.6083914603114 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-23467.6083914486153 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23467.6083914373157 (Hartree) NormRD= 0.0000000001679 SCF= 65 Eeigen=-23467.6083914256560 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5460.9874122068031 n= 2 l= 0 -1069.5242305815277 n= 2 l= 1 -875.0480051315915 n= 3 l= 0 -279.9185115130442 n= 3 l= 1 -226.6338434332161 n= 3 l= 2 -181.5894570227006 n= 4 l= 0 -75.5708365150973 n= 4 l= 1 -57.9732946628393 n= 4 l= 2 -40.8967691187249 n= 4 l= 3 -23.8653898348626 n= 5 l= 0 -17.4968941926152 n= 5 l= 1 -11.6901651833164 n= 5 l= 2 -5.7547960557028 n= 5 l= 3 -0.3507387191340 n= 6 l= 0 -2.3748150232818 n= 6 l= 1 -1.0296521895959 n= 6 l= 2 0.0265710154851 n= 7 l= 0 -0.1018885229050 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23467.6083914256560 Ekin = 44669.3632740435060 EHart = 13753.4918499874784 Exc = -564.0906562370019 Eec = -94894.6180759705603 Etot = Ekin + EHart + Exc + Eec Etot = -37035.8536081765778 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.37392622160053 l mu 0 1 -0.11925665047955 l mu 0 2 0.53901189488194 l mu 0 3 1.55524722457002 l mu 0 4 2.86755520807564 l mu 1 0 -1.02835304891186 l mu 1 1 0.12411122387160 l mu 1 2 0.88676005828089 l mu 1 3 2.03053508386017 l mu 1 4 3.48846959156654 l mu 2 0 0.02758778263893 l mu 2 1 0.53343156540569 l mu 2 2 1.44065012944292 l mu 2 3 2.70159864443276 l mu 2 4 4.27922266206976 l mu 3 0 -0.34182047651854 l mu 3 1 0.48210649576987 l mu 3 2 1.22545242517979 l mu 3 3 2.31562691675193 l mu 3 4 3.76928946638264 l mu 4 0 0.77477904375920 l mu 4 1 1.63526113153255 l mu 4 2 2.73432941233957 l mu 4 3 4.12708965360278 l mu 4 4 5.85472084304134 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5