*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< 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 1.50000 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=-6806.7116809432337 (Hartree) NormRD=65894.0340565076331 SCF= 2 Eeigen=-6767.5597786194494 (Hartree) NormRD=66595.5047387779923 SCF= 3 Eeigen=-6768.3655350822173 (Hartree) NormRD=66454.3595381973137 SCF= 4 Eeigen=-7007.5101780401128 (Hartree) NormRD=22661.7860680724298 SCF= 5 Eeigen=-7047.9216838707107 (Hartree) NormRD=7412.5138216037158 SCF= 6 Eeigen=-6630.9684200692891 (Hartree) NormRD=2543.7214216275288 SCF= 7 Eeigen=-6278.7798167468463 (Hartree) NormRD=833.1071005948718 SCF= 8 Eeigen=-6271.5825847240576 (Hartree) NormRD=291.8884073288430 SCF= 9 Eeigen=-6235.9617060449018 (Hartree) NormRD=103.1164941854379 SCF= 10 Eeigen=-6229.2023076133801 (Hartree) NormRD= 36.6508198818359 SCF= 11 Eeigen=-6214.2035946772266 (Hartree) NormRD= 12.6644686626174 SCF= 12 Eeigen=-6213.3296561617753 (Hartree) NormRD= 4.4642479072897 SCF= 13 Eeigen=-6210.5476835165564 (Hartree) NormRD= 1.5776633886694 SCF= 14 Eeigen=-6210.0468334751213 (Hartree) NormRD= 0.5574028482380 SCF= 15 Eeigen=-6209.4531794294508 (Hartree) NormRD= 0.1972127456672 SCF= 16 Eeigen=-6209.2841068941507 (Hartree) NormRD= 0.0697930827025 SCF= 17 Eeigen=-6209.1472655309535 (Hartree) NormRD= 0.0247210303784 SCF= 18 Eeigen=-6209.0970200765396 (Hartree) NormRD= 0.0087602665665 SCF= 19 Eeigen=-6209.0640062086932 (Hartree) NormRD= 0.0031061886922 SCF= 20 Eeigen=-6209.0496737551903 (Hartree) NormRD= 0.0011018760738 SCF= 21 Eeigen=-6209.0412674352410 (Hartree) NormRD= 0.0003910565631 SCF= 22 Eeigen=-6209.0373259069829 (Hartree) NormRD= 0.0001388398052 SCF= 23 Eeigen=-6209.0351510765768 (Hartree) NormRD= 0.0000493110576 SCF= 24 Eeigen=-6209.0340959213991 (Hartree) NormRD= 0.0000175189752 SCF= 25 Eeigen=-6209.0335396222463 (Hartree) NormRD= 0.0000062257414 SCF= 26 Eeigen=-6209.0332705543833 (Hartree) NormRD= 0.0000022129663 SCF= 27 Eeigen=-6209.0331364723779 (Hartree) NormRD= 0.0000007867643 SCF= 28 Eeigen=-6209.0330749750910 (Hartree) NormRD= 0.0000002797609 SCF= 29 Eeigen=-6209.0330476766803 (Hartree) NormRD= 0.0000000994922 SCF= 30 Eeigen=-6209.0330374275864 (Hartree) NormRD= 0.0000000353867 SCF= 31 Eeigen=-6209.0330347062045 (Hartree) NormRD= 0.0000000125872 SCF= 32 Eeigen=-6209.0330352015644 (Hartree) NormRD= 0.0000000044776 SCF= 33 Eeigen=-6209.0330367528159 (Hartree) NormRD= 0.0000000015929 SCF= 34 Eeigen=-6209.0330384572417 (Hartree) NormRD= 0.0000000005667 SCF= 35 Eeigen=-6209.0330399482446 (Hartree) NormRD= 0.0000000002016 SCF= 36 Eeigen=-6209.0330406192124 (Hartree) NormRD= 0.0000000001199 SCF= 37 Eeigen=-6209.0330407352867 (Hartree) NormRD= 0.0000000001091 SCF= 38 Eeigen=-6209.0330407488082 (Hartree) NormRD= 0.0000000001079 SCF= 39 Eeigen=-6209.0330407512693 (Hartree) NormRD= 0.0000000001077 SCF= 40 Eeigen=-6209.0330407537085 (Hartree) NormRD= 0.0000000001075 SCF= 41 Eeigen=-6209.0330407561778 (Hartree) NormRD= 0.0000000001073 SCF= 42 Eeigen=-6209.0330407586052 (Hartree) NormRD= 0.0000000001071 SCF= 43 Eeigen=-6209.0330407610600 (Hartree) NormRD= 0.0000000001068 SCF= 44 Eeigen=-6209.0330407635283 (Hartree) NormRD= 0.0000000001066 SCF= 45 Eeigen=-6209.0330407659494 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1645.7732668661756 -1645.7732668661756 n= 2 l= 0 -267.5413549474257 -267.5413549474257 n= 2 l= 1 -233.3926409545575 -253.9125673802012 n= 3 l= 0 -58.2838378432681 -58.2838378432681 n= 3 l= 1 -48.3065636467787 -52.4370726140246 n= 3 l= 2 -36.6908176943619 -37.5835102438964 n= 4 l= 0 -11.5533426976481 -11.5533426976481 n= 4 l= 1 -8.4143580340347 -9.3228425924448 n= 4 l= 2 -4.4347642143579 -4.5958685995335 n= 4 l= 3 -0.0553189857305 -0.0720540754902 n= 5 l= 0 -1.5301478348755 -1.5301478348755 n= 5 l= 1 -0.8049052359220 -0.9271794766401 n= 6 l= 0 -0.1357570847757 -0.1357570847757 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6209.0330407659494 Ekin = 10856.7808300204742 EHart = 3908.9770552395171 Exc = -223.5552011231526 Eec = -24587.1425979687847 Etot = Ekin + EHart + Exc + Eec Etot = -10044.9399138319459 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 861.1491342612 861.1491342612 L=0, dif of log deris for semi local = 757.4555643333 757.4555643333 L=1, dif of log deris for all electrons = 900.0772744066 517827.1053463806 L=1, dif of log deris for semi local = 259.8596906401 66.3627057056 L=2, dif of log deris for all electrons = 13867.1001386477 11.1253221184 L=2, dif of log deris for semi local = 19531.1431638251 3.6551808082 L=3, dif of log deris for all electrons = 4475.4602192228 76347.7833505310 L=3, dif of log deris for semi local = 6671.6808356181 3.6051155781 *********************************************************** ** Core electron densities for PCC ** ***********************************************************