*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7092.8678422516805 (Hartree) NormRD=70732.0308550696791 SCF= 2 Eeigen=-6946.2005814118174 (Hartree) NormRD=72688.3030248861760 SCF= 3 Eeigen=-6947.2842800550316 (Hartree) NormRD=72534.2670407020778 SCF= 4 Eeigen=-7233.0821818211807 (Hartree) NormRD=24281.9086118218656 SCF= 5 Eeigen=-7185.8684200608395 (Hartree) NormRD=7893.6579408220259 SCF= 6 Eeigen=-6785.1439264917362 (Hartree) NormRD=2695.4835247231522 SCF= 7 Eeigen=-6280.9474230149281 (Hartree) NormRD=888.5639074071513 SCF= 8 Eeigen=-6455.3619300098790 (Hartree) NormRD=284.8823437226312 SCF= 9 Eeigen=-6403.6263744352646 (Hartree) NormRD=100.2972645706553 SCF= 10 Eeigen=-6400.6416795298946 (Hartree) NormRD= 34.5408517509841 SCF= 11 Eeigen=-6385.7261870161219 (Hartree) NormRD= 12.1276730602757 SCF= 12 Eeigen=-6386.3881223869503 (Hartree) NormRD= 4.2411092471871 SCF= 13 Eeigen=-6384.4330027786164 (Hartree) NormRD= 1.4907693260365 SCF= 14 Eeigen=-6384.2573654580019 (Hartree) NormRD= 0.5242389721962 SCF= 15 Eeigen=-6383.8152568852292 (Hartree) NormRD= 0.1846704198808 SCF= 16 Eeigen=-6383.7116908805501 (Hartree) NormRD= 0.0650860435530 SCF= 17 Eeigen=-6383.5964731068798 (Hartree) NormRD= 0.0229556266703 SCF= 18 Eeigen=-6383.5552732785409 (Hartree) NormRD= 0.0081015732610 SCF= 19 Eeigen=-6383.5221105347564 (Hartree) NormRD= 0.0028605693241 SCF= 20 Eeigen=-6383.5070925947957 (Hartree) NormRD= 0.0010105309312 SCF= 21 Eeigen=-6383.4967687689104 (Hartree) NormRD= 0.0003571032053 SCF= 22 Eeigen=-6383.4914336936627 (Hartree) NormRD= 0.0001262390153 SCF= 23 Eeigen=-6383.4880371187355 (Hartree) NormRD= 0.0000446375383 SCF= 24 Eeigen=-6383.4861574529696 (Hartree) NormRD= 0.0000157875656 SCF= 25 Eeigen=-6383.4850021136563 (Hartree) NormRD= 0.0000055847532 SCF= 26 Eeigen=-6383.4843399051406 (Hartree) NormRD= 0.0000019758954 SCF= 27 Eeigen=-6383.4839404599443 (Hartree) NormRD= 0.0000006991519 SCF= 28 Eeigen=-6383.4837075059540 (Hartree) NormRD= 0.0000002474079 SCF= 29 Eeigen=-6383.4835739526770 (Hartree) NormRD= 0.0000000875612 SCF= 30 Eeigen=-6383.4834889618041 (Hartree) NormRD= 0.0000000309884 SCF= 31 Eeigen=-6383.4834413406215 (Hartree) NormRD= 0.0000000109676 SCF= 32 Eeigen=-6383.4834089745455 (Hartree) NormRD= 0.0000000038814 SCF= 33 Eeigen=-6383.4833932852271 (Hartree) NormRD= 0.0000000013738 SCF= 34 Eeigen=-6383.4833826996173 (Hartree) NormRD= 0.0000000004862 SCF= 35 Eeigen=-6383.4833770343794 (Hartree) NormRD= 0.0000000001721 SCF= 36 Eeigen=-6383.4833753130806 (Hartree) NormRD= 0.0000000001110 SCF= 37 Eeigen=-6383.4833750866846 (Hartree) NormRD= 0.0000000001036 SCF= 38 Eeigen=-6383.4833750583748 (Hartree) NormRD= 0.0000000001028 SCF= 39 Eeigen=-6383.4833750494936 (Hartree) NormRD= 0.0000000001026 SCF= 40 Eeigen=-6383.4833750396010 (Hartree) NormRD= 0.0000000001024 SCF= 41 Eeigen=-6383.4833750139078 (Hartree) NormRD= 0.0000000001022 SCF= 42 Eeigen=-6383.4833750107910 (Hartree) NormRD= 0.0000000001020 SCF= 43 Eeigen=-6383.4833750223570 (Hartree) NormRD= 0.0000000001018 SCF= 44 Eeigen=-6383.4833750114421 (Hartree) NormRD= 0.0000000001015 SCF= 45 Eeigen=-6383.4833749992213 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1686.1458668734399 -1686.1458668734399 n= 2 l= 0 -274.2211852191790 -274.2211852191790 n= 2 l= 1 -238.1013983257093 -259.4671798242513 n= 3 l= 0 -61.1181740996458 -61.1181740996458 n= 3 l= 1 -50.6885830383700 -55.1429592662077 n= 3 l= 2 -38.9968426861555 -39.9289513698561 n= 4 l= 0 -12.0362130765824 -12.0362130765824 n= 4 l= 1 -8.7416729074432 -9.7132991440383 n= 4 l= 2 -4.6154279171489 -4.7828469033735 n= 4 l= 3 -0.0786190036881 -0.0992919379697 n= 5 l= 0 -1.5729506428647 -1.5729506428647 n= 5 l= 1 -0.8186185231575 -0.9469881840263 n= 6 l= 0 -0.1392101642710 -0.1392101642710 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6383.4833749992213 Ekin = 11203.3731922220322 EHart = 4062.3007233090329 Exc = -175.3443351706329 Eec = -25489.2923371700272 Etot = Ekin + EHart + Exc + Eec Etot = -10398.9627568095948 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7056.9409871298 7056.9409871298 L=0, dif of log deris for semi local = 1876.7745499846 1876.7745499846 L=1, dif of log deris for all electrons = 11781.8249446826 1575.9789410717 L=1, dif of log deris for semi local = 617.5597118578 10923.7730355666 L=2, dif of log deris for all electrons = 7710.7443374643 6.5147282428 L=2, dif of log deris for semi local = 1017220.3110086573 2.2360447371 L=3, dif of log deris for all electrons = 1611.8557504628 791.4414849729 L=3, dif of log deris for semi local = 36.8256223774 60.4222199911 *********************************************************** ** Core electron densities for PCC ** ***********************************************************