*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 10000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-458.5202231687280 (Hartree) NormRD= 1.0062369942915 SCF= 2 Eeigen=-449.8737892903876 (Hartree) NormRD= 0.1575705418787 SCF= 3 Eeigen=-449.8665150440383 (Hartree) NormRD= 0.1571232354150 SCF= 4 Eeigen=-447.3128475668963 (Hartree) NormRD= 0.0434783511477 SCF= 5 Eeigen=-446.6993404156435 (Hartree) NormRD= 0.0075387325673 SCF= 6 Eeigen=-446.8404510673496 (Hartree) NormRD= 0.0006941084156 SCF= 7 Eeigen=-446.7684215199315 (Hartree) NormRD= 0.0000371200077 SCF= 8 Eeigen=-446.8179945515475 (Hartree) NormRD= 0.0000028580676 SCF= 9 Eeigen=-446.7855450257110 (Hartree) NormRD= 0.0000006706895 SCF= 10 Eeigen=-446.8080991436500 (Hartree) NormRD= 0.0000002689997 SCF= 11 Eeigen=-446.7935487075940 (Hartree) NormRD= 0.0000001214042 SCF= 12 Eeigen=-446.8034346980434 (Hartree) NormRD= 0.0000000639391 SCF= 13 Eeigen=-446.7963351863734 (Hartree) NormRD= 0.0000000270245 SCF= 14 Eeigen=-446.8010126508500 (Hartree) NormRD= 0.0000000133466 SCF= 15 Eeigen=-446.7977003121176 (Hartree) NormRD= 0.0000000064325 SCF= 16 Eeigen=-446.7999577774136 (Hartree) NormRD= 0.0000000032458 SCF= 17 Eeigen=-446.7983392213147 (Hartree) NormRD= 0.0000000015439 SCF= 18 Eeigen=-446.7994475938597 (Hartree) NormRD= 0.0000000007221 SCF= 19 Eeigen=-446.7986844893304 (Hartree) NormRD= 0.0000000003388 SCF= 20 Eeigen=-446.7990590752347 (Hartree) NormRD= 0.0000000000160 SCF= 21 Eeigen=-446.7990305946595 (Hartree) NormRD= 0.0000000000054 SCF= 22 Eeigen=-446.7990303339390 (Hartree) NormRD= 0.0000000000058 SCF= 23 Eeigen=-446.7990302315695 (Hartree) NormRD= 0.0000000000058 SCF= 24 Eeigen=-446.7990301298108 (Hartree) NormRD= 0.0000000000058 SCF= 25 Eeigen=-446.7990300390995 (Hartree) NormRD= 0.0000000000057 SCF= 26 Eeigen=-446.7990299364866 (Hartree) NormRD= 0.0000000000057 SCF= 27 Eeigen=-446.7990298489712 (Hartree) NormRD= 0.0000000000057 SCF= 28 Eeigen=-446.7990297576824 (Hartree) NormRD= 0.0000000000057 SCF= 29 Eeigen=-446.7990296553536 (Hartree) NormRD= 0.0000000000056 SCF= 30 Eeigen=-446.7990295648758 (Hartree) NormRD= 0.0000000000056 SCF= 31 Eeigen=-446.7990294763999 (Hartree) NormRD= 0.0000000000056 SCF= 32 Eeigen=-446.7990293742677 (Hartree) NormRD= 0.0000000000056 SCF= 33 Eeigen=-446.7990292850817 (Hartree) NormRD= 0.0000000000055 SCF= 34 Eeigen=-446.7990291882148 (Hartree) NormRD= 0.0000000000055 SCF= 35 Eeigen=-446.7990290885456 (Hartree) NormRD= 0.0000000000055 SCF= 36 Eeigen=-446.7990289981878 (Hartree) NormRD= 0.0000000000055 SCF= 37 Eeigen=-446.7990289100495 (Hartree) NormRD= 0.0000000000054 SCF= 38 Eeigen=-446.7990288132943 (Hartree) NormRD= 0.0000000000054 SCF= 39 Eeigen=-446.7990287148613 (Hartree) NormRD= 0.0000000000054 SCF= 40 Eeigen=-446.7990286147082 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -157.0472918414802 -157.0472918414802 n= 2 l= 0 -17.2730906513120 -17.2730906513120 n= 2 l= 1 -14.2797256388583 -14.4445552923305 n= 3 l= 0 -2.0064792172795 -2.0064792172795 n= 3 l= 1 -1.2438350718302 -1.2621186051722 n= 3 l= 2 -0.1312714464000 -0.1324191422556 n= 4 l= 0 -0.1613780378314 -0.1613780378314 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -446.7990286147082 Ekin = 756.8760104732934 EHart = 319.8634735439596 Exc = -32.6447794666308 Eec = -1802.4701983697910 Etot = Ekin + EHart + Exc + Eec Etot = -758.3754938191688 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.4381316871 2.4381316871 L=0, dif of log deris for semi local = 0.9572814032 0.9572814032 L=1, dif of log deris for all electrons = 67449.6166527529 2.1608129020 L=1, dif of log deris for semi local = 275.3656195254 0.2807530463 L=2, dif of log deris for all electrons = 20.9585158478 57.5486095730 L=2, dif of log deris for semi local = 5.9587107607 18.4389405779 *********************************************************** ** Core electron densities for PCC ** ***********************************************************