*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 1.70000 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 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=-32244.6667853642684 (Hartree) NormRD=748581.7636666120961 SCF= 2 Eeigen=-25632.4635724311993 (Hartree) NormRD=733538.2190391973127 SCF= 3 Eeigen=-22764.3222815042973 (Hartree) NormRD=615001.4811562227551 SCF= 4 Eeigen=-22440.6070793279359 (Hartree) NormRD=288954.2606772219879 SCF= 5 Eeigen=-22062.5691311396913 (Hartree) NormRD=135689.0318708088889 SCF= 6 Eeigen=-21865.4728956124527 (Hartree) NormRD=64079.5379148880602 SCF= 7 Eeigen=-21749.1066110197644 (Hartree) NormRD=30380.7541298405849 SCF= 8 Eeigen=-21695.3030624844541 (Hartree) NormRD=14455.0053823346152 SCF= 9 Eeigen=-21681.0512578478192 (Hartree) NormRD=6899.9276398727679 SCF= 10 Eeigen=-21685.8801130703796 (Hartree) NormRD=3303.7190012485557 SCF= 11 Eeigen=-21695.7208760684880 (Hartree) NormRD=1586.4174514196288 SCF= 12 Eeigen=-21703.7787456438600 (Hartree) NormRD=763.7777211430752 SCF= 13 Eeigen=-21708.6679664784242 (Hartree) NormRD=368.5424158595135 SCF= 14 Eeigen=-21711.2272156689396 (Hartree) NormRD=178.1577199606631 SCF= 15 Eeigen=-21712.4664403777679 (Hartree) NormRD= 86.2519044639106 SCF= 16 Eeigen=-21713.0328530230472 (Hartree) NormRD= 41.8069311120396 SCF= 17 Eeigen=-21713.2751955481217 (Hartree) NormRD= 20.2846309015038 SCF= 18 Eeigen=-21713.3702075622714 (Hartree) NormRD= 9.8502549510768 SCF= 19 Eeigen=-21713.4004391581220 (Hartree) NormRD= 4.7866175635090 SCF= 20 Eeigen=-21713.4041299388409 (Hartree) NormRD= 2.3274033800806 SCF= 21 Eeigen=-21713.3996069789828 (Hartree) NormRD= 1.1321987410596 SCF= 22 Eeigen=-21713.3928280923792 (Hartree) NormRD= 0.5510042073198 SCF= 23 Eeigen=-21713.3863794908357 (Hartree) NormRD= 0.2683286908069 SCF= 24 Eeigen=-21713.3813839786853 (Hartree) NormRD= 0.1306712618393 SCF= 25 Eeigen=-21713.3770965323056 (Hartree) NormRD= 0.0636494043691 SCF= 26 Eeigen=-21713.3741099754698 (Hartree) NormRD= 0.0310095286864 SCF= 27 Eeigen=-21713.3719330480417 (Hartree) NormRD= 0.0151100124191 SCF= 28 Eeigen=-21713.3704000418147 (Hartree) NormRD= 0.0073635807815 SCF= 29 Eeigen=-21713.3693128752129 (Hartree) NormRD= 0.0035888463508 SCF= 30 Eeigen=-21713.3685473373625 (Hartree) NormRD= 0.0017492469211 SCF= 31 Eeigen=-21713.3680104985069 (Hartree) NormRD= 0.0008526445844 SCF= 32 Eeigen=-21713.3676366462641 (Hartree) NormRD= 0.0004156207251 SCF= 33 Eeigen=-21713.3673782242040 (Hartree) NormRD= 0.0002025962029 SCF= 34 Eeigen=-21713.3672011575582 (Hartree) NormRD= 0.0000987561396 SCF= 35 Eeigen=-21713.3670811030242 (Hartree) NormRD= 0.0000481382449 SCF= 36 Eeigen=-21713.3670007309847 (Hartree) NormRD= 0.0000234641715 SCF= 37 Eeigen=-21713.3669477547737 (Hartree) NormRD= 0.0000114368172 SCF= 38 Eeigen=-21713.3669135106429 (Hartree) NormRD= 0.0000055742560 SCF= 39 Eeigen=-21713.3668919286029 (Hartree) NormRD= 0.0000027167382 SCF= 40 Eeigen=-21713.3668787891875 (Hartree) NormRD= 0.0000013239931 SCF= 41 Eeigen=-21713.3668711834398 (Hartree) NormRD= 0.0000006452067 SCF= 42 Eeigen=-21713.3668671291307 (Hartree) NormRD= 0.0000003144025 SCF= 43 Eeigen=-21713.3668652920169 (Hartree) NormRD= 0.0000001531955 SCF= 44 Eeigen=-21713.3668647861959 (Hartree) NormRD= 0.0000000746411 SCF= 45 Eeigen=-21713.3668650347572 (Hartree) NormRD= 0.0000000363648 SCF= 46 Eeigen=-21713.3668656716036 (Hartree) NormRD= 0.0000000177157 SCF= 47 Eeigen=-21713.3668664693250 (Hartree) NormRD= 0.0000000086299 SCF= 48 Eeigen=-21713.3668672947097 (Hartree) NormRD= 0.0000000042036 SCF= 49 Eeigen=-21713.3668680733572 (Hartree) NormRD= 0.0000000020474 SCF= 50 Eeigen=-21713.3668687687714 (Hartree) NormRD= 0.0000000009972 SCF= 51 Eeigen=-21713.3668693679938 (Hartree) NormRD= 0.0000000004856 SCF= 52 Eeigen=-21713.3668698694310 (Hartree) NormRD= 0.0000000002371 SCF= 53 Eeigen=-21713.3668700701528 (Hartree) NormRD= 0.0000000001728 SCF= 54 Eeigen=-21713.3668701132374 (Hartree) NormRD= 0.0000000001610 SCF= 55 Eeigen=-21713.3668701205352 (Hartree) NormRD= 0.0000000001591 SCF= 56 Eeigen=-21713.3668701217648 (Hartree) NormRD= 0.0000000001587 SCF= 57 Eeigen=-21713.3668701230090 (Hartree) NormRD= 0.0000000001584 SCF= 58 Eeigen=-21713.3668701242277 (Hartree) NormRD= 0.0000000001581 SCF= 59 Eeigen=-21713.3668701254974 (Hartree) NormRD= 0.0000000001578 SCF= 60 Eeigen=-21713.3668701266324 (Hartree) NormRD= 0.0000000001575 SCF= 61 Eeigen=-21713.3668701279094 (Hartree) NormRD= 0.0000000001571 SCF= 62 Eeigen=-21713.3668701291317 (Hartree) NormRD= 0.0000000001568 SCF= 63 Eeigen=-21713.3668701303213 (Hartree) NormRD= 0.0000000001565 SCF= 64 Eeigen=-21713.3668701315146 (Hartree) NormRD= 0.0000000001562 SCF= 65 Eeigen=-21713.3668701327879 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.6959569787505 n= 2 l= 0 -984.1269272370282 n= 2 l= 1 -813.2869779946702 n= 3 l= 0 -255.3249856425021 n= 3 l= 1 -208.2633425044348 n= 3 l= 2 -166.9489208626766 n= 4 l= 0 -67.9056780969198 n= 4 l= 1 -52.3541378779672 n= 4 l= 2 -36.7033720629465 n= 4 l= 3 -20.7807496388380 n= 5 l= 0 -15.4899390337493 n= 5 l= 1 -10.4099028940688 n= 5 l= 2 -5.0518367614007 n= 5 l= 3 -0.1920121927057 n= 6 l= 0 -2.1042749043647 n= 6 l= 1 -0.9352814276774 n= 7 l= 0 -0.1487760134049 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21713.3668701327879 Ekin = 40946.5882401379131 EHart = 12790.9569063140680 Exc = -534.0180097938502 Eec = -87532.5238219179009 Etot = Ekin + EHart + Exc + Eec Etot = -34328.9966852597718 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.10349667567436 l mu 0 1 -0.15471231507829 l mu 0 2 0.08684249702266 l mu 0 3 0.40157628757784 l mu 0 4 0.84998392726227 l mu 1 0 -0.93390212443415 l mu 1 1 -0.02134028509639 l mu 1 2 0.20164749298277 l mu 1 3 0.55782086989492 l mu 1 4 1.04383168486406 l mu 2 0 -0.02484709324877 l mu 2 1 0.13927223927891 l mu 2 2 0.41941160085160 l mu 2 3 0.82692849266621 l mu 2 4 1.35525722520415 l mu 3 0 -0.18508407709046 l mu 3 1 0.16411903284154 l mu 3 2 0.41660257944529 l mu 3 3 0.77776334240624 l mu 3 4 1.24998441114331 l mu 4 0 0.27305874366902 l mu 4 1 0.58652922657017 l mu 4 2 0.99637092377514 l mu 4 3 1.49764378206856 l mu 4 4 2.09232484434586 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5