*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2463.6830888172490 (Hartree) NormRD=8880.6421182723279 SCF= 2 Eeigen=-2218.4927375417969 (Hartree) NormRD=8457.9186805724221 SCF= 3 Eeigen=-2215.0988621699626 (Hartree) NormRD=8088.0359116195841 SCF= 4 Eeigen=-2207.3753276387783 (Hartree) NormRD=1957.8335317457929 SCF= 5 Eeigen=-1921.7179223141825 (Hartree) NormRD=275.8126038517879 SCF= 6 Eeigen=-1885.7088942206667 (Hartree) NormRD= 39.3207357034811 SCF= 7 Eeigen=-1886.5716228445649 (Hartree) NormRD= 5.7601843753529 SCF= 8 Eeigen=-1883.8692325794843 (Hartree) NormRD= 0.8616645005057 SCF= 9 Eeigen=-1883.1410746728841 (Hartree) NormRD= 0.1310071876268 SCF= 10 Eeigen=-1882.7621719756814 (Hartree) NormRD= 0.0200897593235 SCF= 11 Eeigen=-1882.6201793311682 (Hartree) NormRD= 0.0030996729454 SCF= 12 Eeigen=-1882.5607058072405 (Hartree) NormRD= 0.0004796333327 SCF= 13 Eeigen=-1882.5374058673156 (Hartree) NormRD= 0.0000743539250 SCF= 14 Eeigen=-1882.5281477740132 (Hartree) NormRD= 0.0000115321643 SCF= 15 Eeigen=-1882.5245321124821 (Hartree) NormRD= 0.0000017886280 SCF= 16 Eeigen=-1882.5231242086188 (Hartree) NormRD= 0.0000002773000 SCF= 17 Eeigen=-1882.5225805777450 (Hartree) NormRD= 0.0000000429671 SCF= 18 Eeigen=-1882.5223718328500 (Hartree) NormRD= 0.0000000066534 SCF= 19 Eeigen=-1882.5222922269445 (Hartree) NormRD= 0.0000000010296 SCF= 20 Eeigen=-1882.5222620713716 (Hartree) NormRD= 0.0000000001593 SCF= 21 Eeigen=-1882.5222507345438 (Hartree) NormRD= 0.0000000000246 SCF= 22 Eeigen=-1882.5222500615462 (Hartree) NormRD= 0.0000000000201 SCF= 23 Eeigen=-1882.5222500466450 (Hartree) NormRD= 0.0000000000200 SCF= 24 Eeigen=-1882.5222500403142 (Hartree) NormRD= 0.0000000000200 SCF= 25 Eeigen=-1882.5222500340055 (Hartree) NormRD= 0.0000000000199 SCF= 26 Eeigen=-1882.5222500277073 (Hartree) NormRD= 0.0000000000199 SCF= 27 Eeigen=-1882.5222500214086 (Hartree) NormRD= 0.0000000000198 SCF= 28 Eeigen=-1882.5222500151085 (Hartree) NormRD= 0.0000000000198 SCF= 29 Eeigen=-1882.5222500088282 (Hartree) NormRD= 0.0000000000198 SCF= 30 Eeigen=-1882.5222500025457 (Hartree) NormRD= 0.0000000000197 SCF= 31 Eeigen=-1882.5222499962656 (Hartree) NormRD= 0.0000000000197 SCF= 32 Eeigen=-1882.5222499900058 (Hartree) NormRD= 0.0000000000196 SCF= 33 Eeigen=-1882.5222499837507 (Hartree) NormRD= 0.0000000000196 SCF= 34 Eeigen=-1882.5222499774864 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-1882.5222499712436 (Hartree) NormRD= 0.0000000000195 SCF= 36 Eeigen=-1882.5222499650040 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-1882.5222499587651 (Hartree) NormRD= 0.0000000000194 SCF= 38 Eeigen=-1882.5222499525428 (Hartree) NormRD= 0.0000000000194 SCF= 39 Eeigen=-1882.5222499463166 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-1882.5222499400995 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.4496821002233 n= 2 l= 0 -79.0866951784841 n= 2 l= 1 -70.3509657774025 n= 3 l= 0 -12.1137213658933 n= 3 l= 1 -9.3136041516161 n= 3 l= 2 -4.5931313295561 n= 4 l= 0 -1.4010095315331 n= 4 l= 1 -0.7469273950590 n= 5 l= 0 -0.0098681739027 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1882.5222499400995 Ekin = 3259.0155105662484 EHart = 1327.6741430611814 Exc = -101.4493748414576 Eec = -7662.4408592185100 Etot = Ekin + EHart + Exc + Eec Etot = -3177.2005804325377 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.39880306014566 l mu 0 1 -0.01022050155168 l mu 0 2 0.70636561792210 l mu 0 3 1.81331359150642 l mu 0 4 3.25920187721592 l mu 1 0 -0.74480169491251 l mu 1 1 0.15093238941912 l mu 1 2 0.92353751654325 l mu 1 3 2.06800845184996 l mu 1 4 3.54134528662984 l mu 2 0 0.05249472746849 l mu 2 1 0.51931910044474 l mu 2 2 1.36879575804499 l mu 2 3 2.54394346416560 l mu 2 4 4.02235278722000 l mu 3 0 0.45786755870198 l mu 3 1 1.09255700156659 l mu 3 2 1.97434740111193 l mu 3 3 3.15752964395431 l mu 3 4 4.65288125462850 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5