*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 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 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=-4226.3891261159397 (Hartree) NormRD=27676.8949550838261 SCF= 2 Eeigen=-4224.1040260347054 (Hartree) NormRD=27650.7914697443448 SCF= 3 Eeigen=-4303.8330412229861 (Hartree) NormRD=9418.6753751874858 SCF= 4 Eeigen=-4089.3734162137503 (Hartree) NormRD=3069.1399509001399 SCF= 5 Eeigen=-3810.2588024568258 (Hartree) NormRD=951.9140143127391 SCF= 6 Eeigen=-3782.2972707016602 (Hartree) NormRD=328.6876649450252 SCF= 7 Eeigen=-3769.3182215431634 (Hartree) NormRD=113.9489003914214 SCF= 8 Eeigen=-3761.2091441222801 (Hartree) NormRD= 39.7032421167147 SCF= 9 Eeigen=-3756.6278519926327 (Hartree) NormRD= 13.8869391752272 SCF= 10 Eeigen=-3754.1804563402052 (Hartree) NormRD= 4.8719842157943 SCF= 11 Eeigen=-3752.8944967687185 (Hartree) NormRD= 1.7135482161080 SCF= 12 Eeigen=-3752.2131864845355 (Hartree) NormRD= 0.6039312338345 SCF= 13 Eeigen=-3751.8447963232270 (Hartree) NormRD= 0.2131872994144 SCF= 14 Eeigen=-3751.6420847268000 (Hartree) NormRD= 0.0753587352057 SCF= 15 Eeigen=-3751.5288067015063 (Hartree) NormRD= 0.0266685268132 SCF= 16 Eeigen=-3751.4647898855205 (Hartree) NormRD= 0.0094526304494 SCF= 17 Eeigen=-3751.4284809011551 (Hartree) NormRD= 0.0033512382528 SCF= 18 Eeigen=-3751.4076926740236 (Hartree) NormRD= 0.0011889666976 SCF= 19 Eeigen=-3751.3957648488754 (Hartree) NormRD= 0.0004220846506 SCF= 20 Eeigen=-3751.3888901805249 (Hartree) NormRD= 0.0001499184998 SCF= 21 Eeigen=-3751.3849315066336 (Hartree) NormRD= 0.0000532722929 SCF= 22 Eeigen=-3751.3826478548867 (Hartree) NormRD= 0.0000189367968 SCF= 23 Eeigen=-3751.3813297913575 (Hartree) NormRD= 0.0000067335304 SCF= 24 Eeigen=-3751.3805691411208 (Hartree) NormRD= 0.0000023948914 SCF= 25 Eeigen=-3751.3801304611561 (Hartree) NormRD= 0.0000008519499 SCF= 26 Eeigen=-3751.3798777552920 (Hartree) NormRD= 0.0000003031303 SCF= 27 Eeigen=-3751.3797573380039 (Hartree) NormRD= 0.0000001078690 SCF= 28 Eeigen=-3751.3796677083988 (Hartree) NormRD= 0.0000000383820 SCF= 29 Eeigen=-3751.3796075350001 (Hartree) NormRD= 0.0000000136578 SCF= 30 Eeigen=-3751.3795770986635 (Hartree) NormRD= 0.0000000048605 SCF= 31 Eeigen=-3751.3795601818047 (Hartree) NormRD= 0.0000000017298 SCF= 32 Eeigen=-3751.3795506633187 (Hartree) NormRD= 0.0000000006156 SCF= 33 Eeigen=-3751.3795453149573 (Hartree) NormRD= 0.0000000002191 SCF= 34 Eeigen=-3751.3795434727294 (Hartree) NormRD= 0.0000000001238 SCF= 35 Eeigen=-3751.3795431793556 (Hartree) NormRD= 0.0000000001107 SCF= 36 Eeigen=-3751.3795431452309 (Hartree) NormRD= 0.0000000001092 SCF= 37 Eeigen=-3751.3795431401554 (Hartree) NormRD= 0.0000000001090 SCF= 38 Eeigen=-3751.3795431350891 (Hartree) NormRD= 0.0000000001087 SCF= 39 Eeigen=-3751.3795431300236 (Hartree) NormRD= 0.0000000001085 SCF= 40 Eeigen=-3751.3795431249791 (Hartree) NormRD= 0.0000000001083 SCF= 41 Eeigen=-3751.3795431199173 (Hartree) NormRD= 0.0000000001081 SCF= 42 Eeigen=-3751.3795431148847 (Hartree) NormRD= 0.0000000001079 SCF= 43 Eeigen=-3751.3795431098383 (Hartree) NormRD= 0.0000000001076 SCF= 44 Eeigen=-3751.3795431048075 (Hartree) NormRD= 0.0000000001074 SCF= 45 Eeigen=-3751.3795430997716 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1062.4803712222210 -1062.4803712222210 n= 2 l= 0 -160.3667239470543 -160.3667239470543 n= 2 l= 1 -141.5348004661986 -149.9878714254311 n= 3 l= 0 -30.8915199363479 -30.8915199363479 n= 3 l= 1 -25.1621751308531 -26.7079611683117 n= 3 l= 2 -17.1781662363844 -17.4962228441427 n= 4 l= 0 -4.8768013829883 -4.8768013829883 n= 4 l= 1 -3.2018990381241 -3.4834283174739 n= 4 l= 2 -0.9273371301866 -0.9657378311977 n= 5 l= 0 -0.3930110594169 -0.3930110594169 n= 5 l= 1 -0.1369180661500 -0.1540430888298 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3751.3795430997716 Ekin = 6511.7957681374601 EHart = 2487.2961685146183 Exc = -160.3835150382970 Eec = -15025.0657890214134 Etot = Ekin + EHart + Exc + Eec Etot = -6186.3573674076324 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 599.9741236332 599.9741236332 L=0, dif of log deris for semi local = 5135.0278756339 5135.0278756339 L=1, dif of log deris for all electrons = 99.8803305820 200.4827530881 L=1, dif of log deris for semi local = 283.9688248735 2146.7024268154 L=2, dif of log deris for all electrons = 163.9052261111 6224.8204342937 L=2, dif of log deris for semi local = 417.8214255656 179003.9103478332 L=3, dif of log deris for all electrons = 1080.7644874113 1132.1544364223 L=3, dif of log deris for semi local = 6697.2070688381 6031581.7332530618 *********************************************************** ** Core electron densities for PCC ** ***********************************************************