*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 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 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 7.00000 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=-3289.6544360153853 (Hartree) NormRD=13558.7380016322022 SCF= 2 Eeigen=-2805.5986535629986 (Hartree) NormRD=12796.2805003354279 SCF= 3 Eeigen=-2794.9261525917773 (Hartree) NormRD=12390.7897022227608 SCF= 4 Eeigen=-2827.0440027215832 (Hartree) NormRD=2010.3659864159599 SCF= 5 Eeigen=-2294.6812845189629 (Hartree) NormRD=369.5561799104725 SCF= 6 Eeigen=-2859.0257335007477 (Hartree) NormRD=480.3102746374061 SCF= 7 Eeigen=-2475.6182625737142 (Hartree) NormRD= 34.8808630445885 SCF= 8 Eeigen=-2429.8979392938240 (Hartree) NormRD= 10.9058474657736 SCF= 9 Eeigen=-2415.7370614199158 (Hartree) NormRD= 1.8500941576966 SCF= 10 Eeigen=-2418.8436220243020 (Hartree) NormRD= 0.1644689221466 SCF= 11 Eeigen=-2416.4180184482911 (Hartree) NormRD= 0.0117535772071 SCF= 12 Eeigen=-2418.9605450165300 (Hartree) NormRD= 0.0021013499065 SCF= 13 Eeigen=-2416.4021199276463 (Hartree) NormRD= 0.0019895896527 SCF= 14 Eeigen=-2419.1369956501303 (Hartree) NormRD= 0.0022534087976 SCF= 15 Eeigen=-2417.7740277449757 (Hartree) NormRD= 0.0000030192496 SCF= 16 Eeigen=-2417.7218974609677 (Hartree) NormRD= 0.0000000755206 SCF= 17 Eeigen=-2417.7205268646212 (Hartree) NormRD= 0.0000000281107 SCF= 18 Eeigen=-2417.7213504161600 (Hartree) NormRD= 0.0000000049625 SCF= 19 Eeigen=-2417.7197665427516 (Hartree) NormRD= 0.0000000007381 SCF= 20 Eeigen=-2417.7211937805732 (Hartree) NormRD= 0.0000000006691 SCF= 21 Eeigen=-2417.7200279312565 (Hartree) NormRD= 0.0000000001817 SCF= 22 Eeigen=-2417.7204351469527 (Hartree) NormRD= 0.0000000000006 SCF= 23 Eeigen=-2417.7204335356128 (Hartree) NormRD= 0.0000000000005 SCF= 24 Eeigen=-2417.7204335171928 (Hartree) NormRD= 0.0000000000005 SCF= 25 Eeigen=-2417.7204334987773 (Hartree) NormRD= 0.0000000000005 SCF= 26 Eeigen=-2417.7204334803682 (Hartree) NormRD= 0.0000000000005 SCF= 27 Eeigen=-2417.7204334619942 (Hartree) NormRD= 0.0000000000005 SCF= 28 Eeigen=-2417.7204334436537 (Hartree) NormRD= 0.0000000000005 SCF= 29 Eeigen=-2417.7204334253897 (Hartree) NormRD= 0.0000000000005 SCF= 30 Eeigen=-2417.7204334071507 (Hartree) NormRD= 0.0000000000005 SCF= 31 Eeigen=-2417.7204333889222 (Hartree) NormRD= 0.0000000000005 SCF= 32 Eeigen=-2417.7204333707987 (Hartree) NormRD= 0.0000000000005 SCF= 33 Eeigen=-2417.7204333526779 (Hartree) NormRD= 0.0000000000005 SCF= 34 Eeigen=-2417.7204333346331 (Hartree) NormRD= 0.0000000000005 SCF= 35 Eeigen=-2417.7204333166342 (Hartree) NormRD= 0.0000000000005 SCF= 36 Eeigen=-2417.7204332986908 (Hartree) NormRD= 0.0000000000005 SCF= 37 Eeigen=-2417.7204332807178 (Hartree) NormRD= 0.0000000000005 SCF= 38 Eeigen=-2417.7204332628207 (Hartree) NormRD= 0.0000000000005 SCF= 39 Eeigen=-2417.7204332450165 (Hartree) NormRD= 0.0000000000005 SCF= 40 Eeigen=-2417.7204332271835 (Hartree) NormRD= 0.0000000000005 SCF= 41 Eeigen=-2417.7204332094416 (Hartree) NormRD= 0.0000000000005 SCF= 42 Eeigen=-2417.7204331917305 (Hartree) NormRD= 0.0000000000005 SCF= 43 Eeigen=-2417.7204331740886 (Hartree) NormRD= 0.0000000000005 SCF= 44 Eeigen=-2417.7204331564571 (Hartree) NormRD= 0.0000000000005 SCF= 45 Eeigen=-2417.7204331388357 (Hartree) NormRD= 0.0000000000005 SCF= 46 Eeigen=-2417.7204331213347 (Hartree) NormRD= 0.0000000000005 SCF= 47 Eeigen=-2417.7204331038188 (Hartree) NormRD= 0.0000000000005 SCF= 48 Eeigen=-2417.7204330863474 (Hartree) NormRD= 0.0000000000005 SCF= 49 Eeigen=-2417.7204330689560 (Hartree) NormRD= 0.0000000000005 SCF= 50 Eeigen=-2417.7204330515674 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0523898329923 n= 2 l= 0 -102.3975642758229 n= 2 l= 1 -91.9685327069692 n= 3 l= 0 -17.3755154058230 n= 3 l= 1 -13.9336745075018 n= 3 l= 2 -8.0905537649403 n= 4 l= 0 -2.3235868583165 n= 4 l= 1 -1.3968942665454 n= 4 l= 2 -0.1185925879699 n= 5 l= 0 -0.1292108303065 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2417.7204330515674 Ekin = 4144.7824044551089 EHart = 1660.6058583712270 Exc = -119.3266784314976 Eec = -9725.5359701260732 Etot = Ekin + EHart + Exc + Eec Etot = -4039.4743857312346 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.32239541194028 l mu 0 1 -0.13640692828080 l mu 0 2 0.31728380097176 l mu 0 3 1.02268790623282 l mu 0 4 1.98097267525463 l mu 1 0 -1.39406497198714 l mu 1 1 0.01756314807864 l mu 1 2 0.48616166385195 l mu 1 3 1.24085289694541 l mu 1 4 2.25480220032766 l mu 2 0 -0.11675952560075 l mu 2 1 0.26071202169138 l mu 2 2 0.82424780514756 l mu 2 3 1.64028882138729 l mu 2 4 2.69857868632037 l mu 3 0 0.35516818921182 l mu 3 1 0.83734942033588 l mu 3 2 1.49843085165329 l mu 3 3 2.38798809846282 l mu 3 4 3.52885415052418 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5