*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< 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 3.70000 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=-8926.8936269914175 (Hartree) NormRD=106769.7441417516820 SCF= 2 Eeigen=-8533.7994882772691 (Hartree) NormRD=102067.4276683540666 SCF= 3 Eeigen=-8525.6171946506001 (Hartree) NormRD=97189.8460946110717 SCF= 4 Eeigen=-8596.5567199631441 (Hartree) NormRD=33161.9809767142651 SCF= 5 Eeigen=-8128.7914973983370 (Hartree) NormRD=10295.8102957442497 SCF= 6 Eeigen=-7840.5297668326120 (Hartree) NormRD=3514.9407192049130 SCF= 7 Eeigen=-7780.6597997732551 (Hartree) NormRD=1203.3717980855122 SCF= 8 Eeigen=-7784.9970990142856 (Hartree) NormRD=414.6727363404274 SCF= 9 Eeigen=-7781.4782435321358 (Hartree) NormRD=144.3749654760014 SCF= 10 Eeigen=-7781.4976332796996 (Hartree) NormRD= 50.6013341352115 SCF= 11 Eeigen=-7779.7493899928650 (Hartree) NormRD= 17.8199494099545 SCF= 12 Eeigen=-7779.7575428718974 (Hartree) NormRD= 6.2980230588576 SCF= 13 Eeigen=-7778.9659177162448 (Hartree) NormRD= 2.2303295528807 SCF= 14 Eeigen=-7779.1183579546205 (Hartree) NormRD= 0.7917174676329 SCF= 15 Eeigen=-7778.7485229065906 (Hartree) NormRD= 0.2811705723509 SCF= 16 Eeigen=-7778.8958518589534 (Hartree) NormRD= 0.1000763771721 SCF= 17 Eeigen=-7778.7059745939532 (Hartree) NormRD= 0.0355883755991 SCF= 18 Eeigen=-7778.8110578700853 (Hartree) NormRD= 0.0126915477854 SCF= 19 Eeigen=-7778.7069332017154 (Hartree) NormRD= 0.0045148415437 SCF= 20 Eeigen=-7778.7747732203024 (Hartree) NormRD= 0.0016132163632 SCF= 21 Eeigen=-7778.7155068997399 (Hartree) NormRD= 0.0005736664015 SCF= 22 Eeigen=-7778.7575400445867 (Hartree) NormRD= 0.0002055612128 SCF= 23 Eeigen=-7778.7231057844374 (Hartree) NormRD= 0.0000730425676 SCF= 24 Eeigen=-7778.7486619592373 (Hartree) NormRD= 0.0000263137208 SCF= 25 Eeigen=-7778.7284113793348 (Hartree) NormRD= 0.0000093481358 SCF= 26 Eeigen=-7778.7437946826603 (Hartree) NormRD= 0.0000034060370 SCF= 27 Eeigen=-7778.7318074390641 (Hartree) NormRD= 0.0000012142198 SCF= 28 Eeigen=-7778.7410219475232 (Hartree) NormRD= 0.0000004535847 SCF= 29 Eeigen=-7778.7338970216369 (Hartree) NormRD= 0.0000001644677 SCF= 30 Eeigen=-7778.7394492412877 (Hartree) NormRD= 0.0000000649442 SCF= 31 Eeigen=-7778.7351698691609 (Hartree) NormRD= 0.0000000246913 SCF= 32 Eeigen=-7778.7384836576075 (Hartree) NormRD= 0.0000000107684 SCF= 33 Eeigen=-7778.7359239781263 (Hartree) NormRD= 0.0000000045311 SCF= 34 Eeigen=-7778.7379063171438 (Hartree) NormRD= 0.0000000022621 SCF= 35 Eeigen=-7778.7363682032819 (Hartree) NormRD= 0.0000000010872 SCF= 36 Eeigen=-7778.7375562218231 (Hartree) NormRD= 0.0000000006027 SCF= 37 Eeigen=-7778.7366394510382 (Hartree) NormRD= 0.0000000003201 SCF= 38 Eeigen=-7778.7370666677034 (Hartree) NormRD= 0.0000000000238 SCF= 39 Eeigen=-7778.7370574375473 (Hartree) NormRD= 0.0000000000199 SCF= 40 Eeigen=-7778.7370572497575 (Hartree) NormRD= 0.0000000000198 SCF= 41 Eeigen=-7778.7370571485026 (Hartree) NormRD= 0.0000000000197 SCF= 42 Eeigen=-7778.7370570476569 (Hartree) NormRD= 0.0000000000197 SCF= 43 Eeigen=-7778.7370569472732 (Hartree) NormRD= 0.0000000000196 SCF= 44 Eeigen=-7778.7370568473198 (Hartree) NormRD= 0.0000000000196 SCF= 45 Eeigen=-7778.7370567478119 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2025.7170297219304 -2025.7170297219304 n= 2 l= 0 -338.7869314682978 -338.7869314682978 n= 2 l= 1 -292.0746675346037 -323.4456797448743 n= 3 l= 0 -75.5996260880721 -75.5996260880721 n= 3 l= 1 -62.2568353603712 -68.8164613601814 n= 3 l= 2 -48.3622915694777 -49.7918447982388 n= 4 l= 0 -14.8863374223134 -14.8863374223134 n= 4 l= 1 -10.6912544603299 -12.1719128786161 n= 4 l= 2 -5.7276358262357 -5.9958782502509 n= 4 l= 3 -0.0757691208150 -0.1107635885457 n= 5 l= 0 -1.8369103469621 -1.8369103469621 n= 5 l= 1 -0.9080590029788 -1.0946209147332 n= 6 l= 0 -0.1453653800476 -0.1453653800476 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7778.7370567478119 Ekin = 13910.0795565097142 EHart = 4961.5735556568598 Exc = -264.9642603191758 Eec = -31260.3210598495862 Etot = Ekin + EHart + Exc + Eec Etot = -12653.6322080021873 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1462.2415633953 1462.2415633953 L=0, dif of log deris for semi local = 944.9062736643 944.9062736643 L=1, dif of log deris for all electrons = 859.9644996048 4039.6666359538 L=1, dif of log deris for semi local = 4028.8889708391 5237.5264541936 L=2, dif of log deris for all electrons = 7.1806184468 1.5675314009 L=2, dif of log deris for semi local = 2.1962230853 0.5237848446 L=3, dif of log deris for all electrons = 483.3177186733 1063.9782243659 L=3, dif of log deris for semi local = 798.8567335382 690.7704356331 *********************************************************** ** Core electron densities for PCC ** ***********************************************************