*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr8.0 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 2.303 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 8.00000 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=-2463.7024813374592 (Hartree) NormRD=8882.3292013989285 SCF= 2 Eeigen=-2218.5475590048036 (Hartree) NormRD=8457.7079317454100 SCF= 3 Eeigen=-2215.1568529943752 (Hartree) NormRD=8089.3741247479065 SCF= 4 Eeigen=-2207.5155663302967 (Hartree) NormRD=1958.7429608130110 SCF= 5 Eeigen=-1921.8637161035244 (Hartree) NormRD=275.8045797343411 SCF= 6 Eeigen=-1886.4768134255414 (Hartree) NormRD= 39.2971289600063 SCF= 7 Eeigen=-1888.2591874566385 (Hartree) NormRD= 5.7504340491381 SCF= 8 Eeigen=-1886.1250244718562 (Hartree) NormRD= 0.8590402699138 SCF= 9 Eeigen=-1885.7331721573678 (Hartree) NormRD= 0.1305139151601 SCF= 10 Eeigen=-1885.5116625846254 (Hartree) NormRD= 0.0199939981412 SCF= 11 Eeigen=-1885.4419244494716 (Hartree) NormRD= 0.0030839233906 SCF= 12 Eeigen=-1885.4142928007632 (Hartree) NormRD= 0.0004771383390 SCF= 13 Eeigen=-1885.4047872675367 (Hartree) NormRD= 0.0000739698260 SCF= 14 Eeigen=-1885.4014125675069 (Hartree) NormRD= 0.0000114744896 SCF= 15 Eeigen=-1885.4003038164171 (Hartree) NormRD= 0.0000017801814 SCF= 16 Eeigen=-1885.3999486987011 (Hartree) NormRD= 0.0000002760899 SCF= 17 Eeigen=-1885.3998471706168 (Hartree) NormRD= 0.0000000428053 SCF= 18 Eeigen=-1885.3998183000776 (Hartree) NormRD= 0.0000000066297 SCF= 19 Eeigen=-1885.3998201212519 (Hartree) NormRD= 0.0000000010271 SCF= 20 Eeigen=-1885.3998224460295 (Hartree) NormRD= 0.0000000001590 SCF= 21 Eeigen=-1885.3998248253586 (Hartree) NormRD= 0.0000000000246 SCF= 22 Eeigen=-1885.3998250549582 (Hartree) NormRD= 0.0000000000201 SCF= 23 Eeigen=-1885.3998250602151 (Hartree) NormRD= 0.0000000000200 SCF= 24 Eeigen=-1885.3998250624534 (Hartree) NormRD= 0.0000000000200 SCF= 25 Eeigen=-1885.3998250646814 (Hartree) NormRD= 0.0000000000199 SCF= 26 Eeigen=-1885.3998250669135 (Hartree) NormRD= 0.0000000000199 SCF= 27 Eeigen=-1885.3998250691475 (Hartree) NormRD= 0.0000000000198 SCF= 28 Eeigen=-1885.3998250713776 (Hartree) NormRD= 0.0000000000198 SCF= 29 Eeigen=-1885.3998250736063 (Hartree) NormRD= 0.0000000000198 SCF= 30 Eeigen=-1885.3998250758216 (Hartree) NormRD= 0.0000000000197 SCF= 31 Eeigen=-1885.3998250780508 (Hartree) NormRD= 0.0000000000197 SCF= 32 Eeigen=-1885.3998250802697 (Hartree) NormRD= 0.0000000000196 SCF= 33 Eeigen=-1885.3998250824870 (Hartree) NormRD= 0.0000000000196 SCF= 34 Eeigen=-1885.3998250847103 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-1885.3998250869297 (Hartree) NormRD= 0.0000000000195 SCF= 36 Eeigen=-1885.3998250891420 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-1885.3998250913539 (Hartree) NormRD= 0.0000000000194 SCF= 38 Eeigen=-1885.3998250935672 (Hartree) NormRD= 0.0000000000194 SCF= 39 Eeigen=-1885.3998250957773 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-1885.3998250979860 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.5349540686789 n= 2 l= 0 -79.1645963264502 n= 2 l= 1 -70.4285623656092 n= 3 l= 0 -12.1892661410853 n= 3 l= 1 -9.3895345301375 n= 3 l= 2 -4.6681770575799 n= 4 l= 0 -1.4702206562615 n= 4 l= 1 -0.8134975238865 n= 5 l= 0 -0.1052068097186 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1885.3998250979860 Ekin = 3258.4979930027857 EHart = 1324.9511520794210 Exc = -101.3695600835173 Eec = -7659.4581534547924 Etot = Ekin + EHart + Exc + Eec Etot = -3177.3785684561030 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.46795610496310 l mu 0 1 -0.10542267051047 l mu 0 2 0.25393572085219 l mu 0 3 0.81448941225197 l mu 0 4 1.57838815117082 l mu 1 0 -0.81129235789277 l mu 1 1 0.00536743301520 l mu 1 2 0.38402715516334 l mu 1 3 0.97454586948052 l mu 1 4 1.76056347398266 l mu 2 0 -0.02078216846353 l mu 2 1 0.22625060706827 l mu 2 2 0.67022282692538 l mu 2 3 1.30273177786488 l mu 2 4 2.11218121260316 l mu 3 0 0.24250832629571 l mu 3 1 0.61147452379262 l mu 3 2 1.10955757093718 l mu 3 3 1.76038003846245 l mu 3 4 2.57675846635563 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5