*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.800 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 11.00000 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4224.2486937461144 -4224.2486937461144 n= 2 l= 0 -793.8409494027799 -793.8409494027799 n= 2 l= 1 -640.1570637435102 -786.5467387842245 n= 3 l= 0 -201.2537786222700 -201.2537786222700 n= 3 l= 1 -159.7184683835840 -193.5181816597296 n= 3 l= 2 -131.7825015238924 -138.6586490015171 n= 4 l= 0 -51.4183640950121 -51.4183640950121 n= 4 l= 1 -38.1716189906090 -47.0389251266676 n= 4 l= 2 -27.0673700803765 -28.7085286379791 n= 4 l= 3 -14.1227218854762 -14.5514158096632 n= 5 l= 0 -11.4364480718429 -11.4364480718429 n= 5 l= 1 -7.3954177499964 -9.5340493693600 n= 5 l= 2 -3.6778875741144 -3.9989420628700 n= 5 l= 3 -0.1255229166592 -0.1597975162692 n= 6 l= 0 -1.7356733137826 -1.7356733137826 n= 6 l= 1 -0.8001854916380 -1.1488555787152 n= 6 l= 2 -0.0861089972945 -0.1051756897158 n= 7 l= 0 -0.1588874891088 -0.1588874891088 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18091.1287455950041 Ekin = 34306.1592105151212 EHart = 10803.3333415024281 Exc = -475.3286805400317 Eec = -73372.6267850246804 Etot = Ekin + EHart + Exc + Eec Etot = -28738.4629135471623 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2147.9501193423 2147.9501193423 L=0, dif of log deris for semi local = 10.8944652029 10.8944652029 L=1, dif of log deris for all electrons = 0.9108168690 1059.4328098426 L=1, dif of log deris for semi local = 0.4670447514 2.3362227960 L=2, dif of log deris for all electrons = 11.7119391430 79.8693782884 L=2, dif of log deris for semi local = 0.2889756038 2.0050578927 L=3, dif of log deris for all electrons = 1.3061575558 1.9447794645 L=3, dif of log deris for semi local = 0.0630926641 0.2571161536 *********************************************************** ** Core electron densities for PCC ** ***********************************************************