*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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 6.00000 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=-17615.1180648937770 (Hartree) NormRD=286331.2934935817611 SCF= 2 Eeigen=-14827.6260041895475 (Hartree) NormRD=299798.0110805296572 SCF= 3 Eeigen=-14309.9447020850675 (Hartree) NormRD=276354.5595477640163 SCF= 4 Eeigen=-14316.2557004670198 (Hartree) NormRD=269037.8828673765529 SCF= 5 Eeigen=-14679.1341933259464 (Hartree) NormRD=126444.4481599872379 SCF= 6 Eeigen=-14098.4441340650010 (Hartree) NormRD=57140.4576286255833 SCF= 7 Eeigen=-13758.9833037751941 (Hartree) NormRD=27114.1276934226589 SCF= 8 Eeigen=-13500.7873741883977 (Hartree) NormRD=12820.2897813053587 SCF= 9 Eeigen=-13373.7514086419615 (Hartree) NormRD=6070.0720812364125 SCF= 10 Eeigen=-13318.3929892140404 (Hartree) NormRD=2879.2662965413183 SCF= 11 Eeigen=-13297.8747979780310 (Hartree) NormRD=1368.8134045763798 SCF= 12 Eeigen=-13292.0981694879792 (Hartree) NormRD=652.4044186172962 SCF= 13 Eeigen=-13291.5133326880514 (Hartree) NormRD=311.7861535200331 SCF= 14 Eeigen=-13292.2389771147191 (Hartree) NormRD=149.4027572718990 SCF= 15 Eeigen=-13292.9867203818540 (Hartree) NormRD= 71.7711281640125 SCF= 16 Eeigen=-13293.4662830358156 (Hartree) NormRD= 34.5562311036414 SCF= 17 Eeigen=-13293.6987079540650 (Hartree) NormRD= 16.6705069177250 SCF= 18 Eeigen=-13293.7662695935778 (Hartree) NormRD= 8.0561492694251 SCF= 19 Eeigen=-13293.7425836955899 (Hartree) NormRD= 3.8989916217926 SCF= 20 Eeigen=-13293.6763856367070 (Hartree) NormRD= 1.8894697782468 SCF= 21 Eeigen=-13293.5964069574165 (Hartree) NormRD= 0.9168074344390 SCF= 22 Eeigen=-13293.5182517813500 (Hartree) NormRD= 0.4451751410851 SCF= 23 Eeigen=-13293.4491348766242 (Hartree) NormRD= 0.2163322939312 SCF= 24 Eeigen=-13293.3910633278465 (Hartree) NormRD= 0.1051950220771 SCF= 25 Eeigen=-13293.3441656285031 (Hartree) NormRD= 0.0511805773178 SCF= 26 Eeigen=-13293.3073031941894 (Hartree) NormRD= 0.0249121697785 SCF= 27 Eeigen=-13293.2785852625402 (Hartree) NormRD= 0.0121304118487 SCF= 28 Eeigen=-13293.2569216691500 (Hartree) NormRD= 0.0059083989423 SCF= 29 Eeigen=-13293.2407044264164 (Hartree) NormRD= 0.0028785162280 SCF= 30 Eeigen=-13293.2286642352719 (Hartree) NormRD= 0.0014027179993 SCF= 31 Eeigen=-13293.2203234962144 (Hartree) NormRD= 0.0006836272019 SCF= 32 Eeigen=-13293.2140497417149 (Hartree) NormRD= 0.0003332089520 SCF= 33 Eeigen=-13293.2094223839686 (Hartree) NormRD= 0.0001624238493 SCF= 34 Eeigen=-13293.2060489480536 (Hartree) NormRD= 0.0000791786078 SCF= 35 Eeigen=-13293.2036027444847 (Hartree) NormRD= 0.0000385994875 SCF= 36 Eeigen=-13293.2018377377899 (Hartree) NormRD= 0.0000188175506 SCF= 37 Eeigen=-13293.2005691245886 (Hartree) NormRD= 0.0000091737328 SCF= 38 Eeigen=-13293.1996601824758 (Hartree) NormRD= 0.0000044722411 SCF= 39 Eeigen=-13293.1990107031779 (Hartree) NormRD= 0.0000021801990 SCF= 40 Eeigen=-13293.1985477224644 (Hartree) NormRD= 0.0000010628094 SCF= 41 Eeigen=-13293.1982183824130 (Hartree) NormRD= 0.0000005180839 SCF= 42 Eeigen=-13293.1979845492315 (Hartree) NormRD= 0.0000002525389 SCF= 43 Eeigen=-13293.1978188089452 (Hartree) NormRD= 0.0000001230943 SCF= 44 Eeigen=-13293.1977015136235 (Hartree) NormRD= 0.0000000599968 SCF= 45 Eeigen=-13293.1976186194370 (Hartree) NormRD= 0.0000000292414 SCF= 46 Eeigen=-13293.1975601119775 (Hartree) NormRD= 0.0000000142510 SCF= 47 Eeigen=-13293.1975188651977 (Hartree) NormRD= 0.0000000069450 SCF= 48 Eeigen=-13293.1974898182325 (Hartree) NormRD= 0.0000000033844 SCF= 49 Eeigen=-13293.1974693830089 (Hartree) NormRD= 0.0000000016492 SCF= 50 Eeigen=-13293.1974550195155 (Hartree) NormRD= 0.0000000008036 SCF= 51 Eeigen=-13293.1974449322897 (Hartree) NormRD= 0.0000000003915 SCF= 52 Eeigen=-13293.1974392440952 (Hartree) NormRD= 0.0000000002246 SCF= 53 Eeigen=-13293.1974375517584 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13293.1974372074619 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13293.1974371455035 (Hartree) NormRD= 0.0000000001748 SCF= 56 Eeigen=-13293.1974371297019 (Hartree) NormRD= 0.0000000001744 SCF= 57 Eeigen=-13293.1974371138949 (Hartree) NormRD= 0.0000000001741 SCF= 58 Eeigen=-13293.1974370980533 (Hartree) NormRD= 0.0000000001737 SCF= 59 Eeigen=-13293.1974370822663 (Hartree) NormRD= 0.0000000001734 SCF= 60 Eeigen=-13293.1974370665594 (Hartree) NormRD= 0.0000000001730 SCF= 61 Eeigen=-13293.1974370507942 (Hartree) NormRD= 0.0000000001727 SCF= 62 Eeigen=-13293.1974370350381 (Hartree) NormRD= 0.0000000001723 SCF= 63 Eeigen=-13293.1974370193202 (Hartree) NormRD= 0.0000000001720 SCF= 64 Eeigen=-13293.1974370035805 (Hartree) NormRD= 0.0000000001716 SCF= 65 Eeigen=-13293.1974369878462 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.5283681374813 n= 2 l= 0 -592.9205732274429 n= 2 l= 1 -511.6646752440871 n= 3 l= 0 -143.0928855156696 n= 3 l= 1 -119.8048325994073 n= 3 l= 2 -94.7803420796358 n= 4 l= 0 -32.7125059440484 n= 4 l= 1 -25.0344883158608 n= 4 l= 2 -15.7678970750035 n= 4 l= 3 -5.5100290766507 n= 5 l= 0 -5.6646152719824 n= 5 l= 1 -3.4818213684003 n= 5 l= 2 -0.9488359296654 n= 6 l= 0 -0.4836498083933 n= 6 l= 1 -0.1220593650398 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13293.1974369878462 Ekin = 24293.2544311682832 EHart = 8287.1526762361009 Exc = -384.2950452510509 Eec = -53650.5083479777168 Etot = Ekin + EHart + Exc + Eec Etot = -21454.3962858243831 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.48224130143769 l mu 0 1 0.25260931454404 l mu 0 2 1.14001173699186 l mu 0 3 2.28271968534498 l mu 0 4 3.49538134958454 l mu 1 0 -3.47621801615492 l mu 1 1 -0.13226969106914 l mu 1 2 0.47927965124281 l mu 1 3 1.45479782902995 l mu 1 4 2.79168596709306 l mu 2 0 -0.94514540941088 l mu 2 1 0.24774584610879 l mu 2 2 0.95545944436848 l mu 2 3 2.05512248298124 l mu 2 4 3.50881585600241 l mu 3 0 0.44180048288622 l mu 3 1 0.97198812749743 l mu 3 2 1.78492643558400 l mu 3 3 2.95379636794973 l mu 3 4 4.46380993389669 l mu 4 0 0.78427790474199 l mu 4 1 1.64618269174198 l mu 4 2 2.76681247109869 l mu 4 3 4.18577249866185 l mu 4 4 5.91768752140030 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5