*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 *************************************************** SCF= 1 Eeigen=-24374.5532839439002 (Hartree) NormRD=463553.2899194131605 SCF= 2 Eeigen=-19585.1584384454436 (Hartree) NormRD=466982.5804868984269 SCF= 3 Eeigen=-18515.4994152026520 (Hartree) NormRD=441236.4102552154218 SCF= 4 Eeigen=-18528.6856747478414 (Hartree) NormRD=424897.7706053061993 SCF= 5 Eeigen=-18927.5069455624762 (Hartree) NormRD=200877.3834235513932 SCF= 6 Eeigen=-18231.6956046895502 (Hartree) NormRD=93818.7982171380572 SCF= 7 Eeigen=-17801.4298197382159 (Hartree) NormRD=44447.9393966933712 SCF= 8 Eeigen=-17671.5115380054922 (Hartree) NormRD=21151.6643918868976 SCF= 9 Eeigen=-17603.1239157201162 (Hartree) NormRD=10097.7929007197945 SCF= 10 Eeigen=-17572.7819649588018 (Hartree) NormRD=4834.9167713518082 SCF= 11 Eeigen=-17563.3062959253148 (Hartree) NormRD=2321.3054456027448 SCF= 12 Eeigen=-17563.6397395091226 (Hartree) NormRD=1117.3046044107678 SCF= 13 Eeigen=-17567.4771511276267 (Hartree) NormRD=539.0272724362325 SCF= 14 Eeigen=-17571.7126408399599 (Hartree) NormRD=260.5826079202774 SCF= 15 Eeigen=-17575.1629576192172 (Hartree) NormRD=126.1947917580886 SCF= 16 Eeigen=-17577.6220071734861 (Hartree) NormRD= 61.2059072552651 SCF= 17 Eeigen=-17579.2609122523354 (Hartree) NormRD= 29.7216041041013 SCF= 18 Eeigen=-17580.3168428877616 (Hartree) NormRD= 14.4472671274832 SCF= 19 Eeigen=-17580.9857837574382 (Hartree) NormRD= 7.0282839298893 SCF= 20 Eeigen=-17581.4054238742174 (Hartree) NormRD= 3.4215261870508 SCF= 21 Eeigen=-17581.6674723254764 (Hartree) NormRD= 1.6664482390244 SCF= 22 Eeigen=-17581.8302097018459 (Hartree) NormRD= 0.8119766338347 SCF= 23 Eeigen=-17581.9311126419489 (Hartree) NormRD= 0.3957613719859 SCF= 24 Eeigen=-17581.9935774594596 (Hartree) NormRD= 0.1929424493030 SCF= 25 Eeigen=-17582.0319950568555 (Hartree) NormRD= 0.0940801166103 SCF= 26 Eeigen=-17582.0554882273573 (Hartree) NormRD= 0.0458796214386 SCF= 27 Eeigen=-17582.0696050007755 (Hartree) NormRD= 0.0223754556269 SCF= 28 Eeigen=-17582.0780954337242 (Hartree) NormRD= 0.0109128450566 SCF= 29 Eeigen=-17582.0831151602433 (Hartree) NormRD= 0.0053223518308 SCF= 30 Eeigen=-17582.0860301001194 (Hartree) NormRD= 0.0025957125740 SCF= 31 Eeigen=-17582.0876778405109 (Hartree) NormRD= 0.0012658642296 SCF= 32 Eeigen=-17582.0885802651792 (Hartree) NormRD= 0.0006172869787 SCF= 33 Eeigen=-17582.0890492181497 (Hartree) NormRD= 0.0003009885729 SCF= 34 Eeigen=-17582.0892680351899 (Hartree) NormRD= 0.0001467474140 SCF= 35 Eeigen=-17582.0893567032181 (Hartree) NormRD= 0.0000715393347 SCF= 36 Eeigen=-17582.0893769708237 (Hartree) NormRD= 0.0000348714627 SCF= 37 Eeigen=-17582.0893648581077 (Hartree) NormRD= 0.0000169958989 SCF= 38 Eeigen=-17582.0893399617526 (Hartree) NormRD= 0.0000082825748 SCF= 39 Eeigen=-17582.0893124461145 (Hartree) NormRD= 0.0000040358316 SCF= 40 Eeigen=-17582.0892870893149 (Hartree) NormRD= 0.0000019662867 SCF= 41 Eeigen=-17582.0892657308905 (Hartree) NormRD= 0.0000009578708 SCF= 42 Eeigen=-17582.0892487006968 (Hartree) NormRD= 0.0000004665666 SCF= 43 Eeigen=-17582.0892356278309 (Hartree) NormRD= 0.0000002272311 SCF= 44 Eeigen=-17582.0892258759050 (Hartree) NormRD= 0.0000001106549 SCF= 45 Eeigen=-17582.0892187682512 (Hartree) NormRD= 0.0000000538794 SCF= 46 Eeigen=-17582.0892136898910 (Hartree) NormRD= 0.0000000262317 SCF= 47 Eeigen=-17582.0892101265672 (Hartree) NormRD= 0.0000000127697 SCF= 48 Eeigen=-17582.0892076698074 (Hartree) NormRD= 0.0000000062157 SCF= 49 Eeigen=-17582.0892060058832 (Hartree) NormRD= 0.0000000030252 SCF= 50 Eeigen=-17582.0892048994938 (Hartree) NormRD= 0.0000000014722 SCF= 51 Eeigen=-17582.0892041791521 (Hartree) NormRD= 0.0000000007164 SCF= 52 Eeigen=-17582.0892037224185 (Hartree) NormRD= 0.0000000003486 SCF= 53 Eeigen=-17582.0892035217221 (Hartree) NormRD= 0.0000000002139 SCF= 54 Eeigen=-17582.0892034724166 (Hartree) NormRD= 0.0000000001828 SCF= 55 Eeigen=-17582.0892034629978 (Hartree) NormRD= 0.0000000001769 SCF= 56 Eeigen=-17582.0892034613498 (Hartree) NormRD= 0.0000000001759 SCF= 57 Eeigen=-17582.0892034608150 (Hartree) NormRD= 0.0000000001755 SCF= 58 Eeigen=-17582.0892034602366 (Hartree) NormRD= 0.0000000001752 SCF= 59 Eeigen=-17582.0892034596036 (Hartree) NormRD= 0.0000000001748 SCF= 60 Eeigen=-17582.0892034590979 (Hartree) NormRD= 0.0000000001745 SCF= 61 Eeigen=-17582.0892034585122 (Hartree) NormRD= 0.0000000001741 SCF= 62 Eeigen=-17582.0892034579156 (Hartree) NormRD= 0.0000000001738 SCF= 63 Eeigen=-17582.0892034573699 (Hartree) NormRD= 0.0000000001734 SCF= 64 Eeigen=-17582.0892034567951 (Hartree) NormRD= 0.0000000001731 SCF= 65 Eeigen=-17582.0892034562748 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -4120.0533911086786 -4120.0533911086786 n= 2 l= 0 -771.0841339766719 -771.0841339766719 n= 2 l= 1 -623.9580087472261 -762.7590070866365 n= 3 l= 0 -194.7345685216664 -194.7345685216664 n= 3 l= 1 -154.9128504912876 -186.8713549847143 n= 3 l= 2 -127.6812376335476 -134.2171401976681 n= 4 l= 0 -49.3959375645918 -49.3959375645918 n= 4 l= 1 -36.7031797415450 -45.0419572598018 n= 4 l= 2 -25.8984858732163 -27.4457577582760 n= 4 l= 3 -13.2636579778831 -13.6637437075417 n= 5 l= 0 -10.9039052018899 -10.9039052018899 n= 5 l= 1 -7.0599879167341 -9.0418746502238 n= 5 l= 2 -3.4803737196263 -3.7764510466483 n= 5 l= 3 -0.0955048142928 -0.1248790621301 n= 6 l= 0 -1.6679329482318 -1.6679329482318 n= 6 l= 1 -0.7776567744064 -1.1005964753372 n= 6 l= 2 -0.0881897616248 -0.1063206756960 n= 7 l= 0 -0.1565842264484 -0.1565842264484 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17582.0892034562748 Ekin = 33234.8853458502053 EHart = 10526.8697486117890 Exc = -465.9994182794241 Eec = -71251.7923971684650 Etot = Ekin + EHart + Exc + Eec Etot = -27956.0367209858960 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 6799.9780262570 6799.9780262570 L=0, dif of log deris for semi local = 100001.9597914725 100001.9597914725 L=1, dif of log deris for all electrons = 1.4039724418 5650.8471321742 L=1, dif of log deris for semi local = 0.8127835999 48734.8549253048 L=2, dif of log deris for all electrons = 155.3717586642 316.3200068535 L=2, dif of log deris for semi local = 57.0690564938 6.9003669506 L=3, dif of log deris for all electrons = 1.4177342425 0.9686320392 L=3, dif of log deris for semi local = 0.9304255868 0.0920474270 *********************************************************** ** Core electron densities for PCC ** ***********************************************************