*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< 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 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=-7092.8678422516805 (Hartree) NormRD=70732.0308550696791 SCF= 2 Eeigen=-7043.3253419437051 (Hartree) NormRD=71679.1343062412343 SCF= 3 Eeigen=-7044.1543904244818 (Hartree) NormRD=71527.1456321051810 SCF= 4 Eeigen=-7285.2509383291826 (Hartree) NormRD=24619.1590789854090 SCF= 5 Eeigen=-7352.1599428137097 (Hartree) NormRD=7956.5732032482465 SCF= 6 Eeigen=-6923.1319530271230 (Hartree) NormRD=2664.1003732828640 SCF= 7 Eeigen=-6518.8279218242396 (Hartree) NormRD=886.4165559063665 SCF= 8 Eeigen=-6521.8587847881117 (Hartree) NormRD=310.5750099842503 SCF= 9 Eeigen=-6480.3705610718898 (Hartree) NormRD=109.5245253291672 SCF= 10 Eeigen=-6471.5708555748088 (Hartree) NormRD= 38.5762318855186 SCF= 11 Eeigen=-6463.6053337038747 (Hartree) NormRD= 13.6147515893209 SCF= 12 Eeigen=-6460.8677856877075 (Hartree) NormRD= 4.8026573194512 SCF= 13 Eeigen=-6458.9727965204993 (Hartree) NormRD= 1.6995540534071 SCF= 14 Eeigen=-6458.2382172998969 (Hartree) NormRD= 0.6009842474956 SCF= 15 Eeigen=-6457.7635901212043 (Hartree) NormRD= 0.2127161879204 SCF= 16 Eeigen=-6457.5671963021587 (Hartree) NormRD= 0.0753312753747 SCF= 17 Eeigen=-6457.4467021240562 (Hartree) NormRD= 0.0266962487097 SCF= 18 Eeigen=-6457.3939736746806 (Hartree) NormRD= 0.0094657754917 SCF= 19 Eeigen=-6457.3628067516502 (Hartree) NormRD= 0.0033582140945 SCF= 20 Eeigen=-6457.3488154373199 (Hartree) NormRD= 0.0011919125987 SCF= 21 Eeigen=-6457.3404655453878 (Hartree) NormRD= 0.0004232198279 SCF= 22 Eeigen=-6457.3366314704253 (Hartree) NormRD= 0.0001503301997 SCF= 23 Eeigen=-6457.3344322875228 (Hartree) NormRD= 0.0000534155020 SCF= 24 Eeigen=-6457.3333953172914 (Hartree) NormRD= 0.0000189849864 SCF= 25 Eeigen=-6457.3328244946615 (Hartree) NormRD= 0.0000067492637 SCF= 26 Eeigen=-6457.3325559965324 (Hartree) NormRD= 0.0000023998938 SCF= 27 Eeigen=-6457.3324159053909 (Hartree) NormRD= 0.0000008534932 SCF= 28 Eeigen=-6457.3323530471180 (Hartree) NormRD= 0.0000003035744 SCF= 29 Eeigen=-6457.3323251391066 (Hartree) NormRD= 0.0000001079901 SCF= 30 Eeigen=-6457.3323142088020 (Hartree) NormRD= 0.0000000384186 SCF= 31 Eeigen=-6457.3323110923129 (Hartree) NormRD= 0.0000000136687 SCF= 32 Eeigen=-6457.3323112968128 (Hartree) NormRD= 0.0000000048634 SCF= 33 Eeigen=-6457.3323126732776 (Hartree) NormRD= 0.0000000017304 SCF= 34 Eeigen=-6457.3323142651634 (Hartree) NormRD= 0.0000000006157 SCF= 35 Eeigen=-6457.3323156893739 (Hartree) NormRD= 0.0000000002191 SCF= 36 Eeigen=-6457.3323163934920 (Hartree) NormRD= 0.0000000001237 SCF= 37 Eeigen=-6457.3323165245884 (Hartree) NormRD= 0.0000000001106 SCF= 38 Eeigen=-6457.3323165402644 (Hartree) NormRD= 0.0000000001092 SCF= 39 Eeigen=-6457.3323165425627 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6457.3323165449192 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6457.3323165472630 (Hartree) NormRD= 0.0000000001085 SCF= 42 Eeigen=-6457.3323165495649 (Hartree) NormRD= 0.0000000001083 SCF= 43 Eeigen=-6457.3323165519187 (Hartree) NormRD= 0.0000000001081 SCF= 44 Eeigen=-6457.3323165542497 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6457.3323165565535 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1705.9221073840354 -1705.9221073840354 n= 2 l= 0 -278.7226382204129 -278.7226382204129 n= 2 l= 1 -242.7238058772342 -264.8029522338690 n= 3 l= 0 -61.0078278064152 -61.0078278064152 n= 3 l= 1 -50.5306512059153 -55.0061229494719 n= 3 l= 2 -38.5528265518579 -39.5222169132713 n= 4 l= 0 -12.0856823097903 -12.0856823097903 n= 4 l= 1 -8.7869768313401 -9.7768052715178 n= 4 l= 2 -4.6502076286079 -4.8266601796025 n= 4 l= 3 -0.0643614540785 -0.0836570787328 n= 5 l= 0 -1.5805369518160 -1.5805369518160 n= 5 l= 1 -0.8231999143108 -0.9549901495915 n= 6 l= 0 -0.1373029733653 -0.1373029733653 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6457.3323165565535 Ekin = 11328.8350092197252 EHart = 4071.3783314876368 Exc = -230.1351319110270 Eec = -25623.5570941486476 Etot = Ekin + EHart + Exc + Eec Etot = -10453.4788853523132 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 89877.8040803595 89877.8040803595 L=0, dif of log deris for semi local = 1847.2511404993 1847.2511404993 L=1, dif of log deris for all electrons = 8421139.5773524921 1027.5353094763 L=1, dif of log deris for semi local = 1666.8723950233 44884.2045778867 L=2, dif of log deris for all electrons = 55389.9982337083 3.5023684538 L=2, dif of log deris for semi local = 842.4113876604 1.2853137590 L=3, dif of log deris for all electrons = 6059283.5697594015 3041.8937577070 L=3, dif of log deris for semi local = 25.5407216507 32.9966694332 *********************************************************** ** Core electron densities for PCC ** ***********************************************************