*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 2.197 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 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6781.2612476607219 (Hartree) NormRD=66393.8611849161971 SCF= 2 Eeigen=-6741.8180712068261 (Hartree) NormRD=67050.8988724713709 SCF= 3 Eeigen=-6742.6365369627611 (Hartree) NormRD=66908.3408581387484 SCF= 4 Eeigen=-6968.9315715561579 (Hartree) NormRD=22820.1830349490992 SCF= 5 Eeigen=-7028.6923286533747 (Hartree) NormRD=7285.7243357495681 SCF= 6 Eeigen=-6598.0309634213572 (Hartree) NormRD=2558.4651107854520 SCF= 7 Eeigen=-6248.5648643973764 (Hartree) NormRD=810.1718331536226 SCF= 8 Eeigen=-6247.8455441204142 (Hartree) NormRD=282.9134429335401 SCF= 9 Eeigen=-6214.7714276932866 (Hartree) NormRD= 99.9656013047945 SCF= 10 Eeigen=-6208.7113494471478 (Hartree) NormRD= 34.9693292306894 SCF= 11 Eeigen=-6193.5444570912014 (Hartree) NormRD= 12.3378733942393 SCF= 12 Eeigen=-6191.7842755394522 (Hartree) NormRD= 4.3442046360335 SCF= 13 Eeigen=-6189.0570282520157 (Hartree) NormRD= 1.5335663978032 SCF= 14 Eeigen=-6188.1111946318933 (Hartree) NormRD= 0.5412799651753 SCF= 15 Eeigen=-6187.4158930539043 (Hartree) NormRD= 0.1912744374323 SCF= 16 Eeigen=-6187.0812653822095 (Hartree) NormRD= 0.0676226872212 SCF= 17 Eeigen=-6186.8765392762944 (Hartree) NormRD= 0.0239257273453 SCF= 18 Eeigen=-6186.7665345435098 (Hartree) NormRD= 0.0084699064705 SCF= 19 Eeigen=-6186.7019550649165 (Hartree) NormRD= 0.0030010139536 SCF= 20 Eeigen=-6186.6651885086139 (Hartree) NormRD= 0.0010636089676 SCF= 21 Eeigen=-6186.6441203196273 (Hartree) NormRD= 0.0003771494631 SCF= 22 Eeigen=-6186.6320247093336 (Hartree) NormRD= 0.0001337962023 SCF= 23 Eeigen=-6186.6250548441731 (Hartree) NormRD= 0.0000474850664 SCF= 24 Eeigen=-6186.6210253902264 (Hartree) NormRD= 0.0000168591171 SCF= 25 Eeigen=-6186.6186916699971 (Hartree) NormRD= 0.0000059876974 SCF= 26 Eeigen=-6186.6173374040491 (Hartree) NormRD= 0.0000021272356 SCF= 27 Eeigen=-6186.6165505717527 (Hartree) NormRD= 0.0000007559382 SCF= 28 Eeigen=-6186.6160929586276 (Hartree) NormRD= 0.0000002687046 SCF= 29 Eeigen=-6186.6158218332866 (Hartree) NormRD= 0.0000000955213 SCF= 30 Eeigen=-6186.6156707377713 (Hartree) NormRD= 0.0000000339651 SCF= 31 Eeigen=-6186.6155802954781 (Hartree) NormRD= 0.0000000120789 SCF= 32 Eeigen=-6186.6155284512479 (Hartree) NormRD= 0.0000000042961 SCF= 33 Eeigen=-6186.6154980532392 (Hartree) NormRD= 0.0000000015281 SCF= 34 Eeigen=-6186.6154804620473 (Hartree) NormRD= 0.0000000005436 SCF= 35 Eeigen=-6186.6154702248750 (Hartree) NormRD= 0.0000000001934 SCF= 36 Eeigen=-6186.6154670019941 (Hartree) NormRD= 0.0000000001178 SCF= 37 Eeigen=-6186.6154665212271 (Hartree) NormRD= 0.0000000001081 SCF= 38 Eeigen=-6186.6154664670994 (Hartree) NormRD= 0.0000000001070 SCF= 39 Eeigen=-6186.6154664562355 (Hartree) NormRD= 0.0000000001068 SCF= 40 Eeigen=-6186.6154664453670 (Hartree) NormRD= 0.0000000001066 SCF= 41 Eeigen=-6186.6154664345268 (Hartree) NormRD= 0.0000000001063 SCF= 42 Eeigen=-6186.6154664236983 (Hartree) NormRD= 0.0000000001061 SCF= 43 Eeigen=-6186.6154664128553 (Hartree) NormRD= 0.0000000001059 SCF= 44 Eeigen=-6186.6154664020669 (Hartree) NormRD= 0.0000000001057 SCF= 45 Eeigen=-6186.6154663912230 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1647.9228053065690 n= 2 l= 0 -268.1326144160313 n= 2 l= 1 -240.0962929855315 n= 3 l= 0 -58.4081643186585 n= 3 l= 1 -49.6359605025377 n= 3 l= 2 -37.1597617718862 n= 4 l= 0 -11.5422580518338 n= 4 l= 1 -8.6603365003785 n= 4 l= 2 -4.4699787847988 n= 4 l= 3 -0.0192617195489 n= 5 l= 0 -1.4821560400706 n= 5 l= 1 -0.7901985325076 n= 6 l= 0 -0.0745124172844 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6186.6154663912230 Ekin = 10692.9094672846804 EHart = 3896.0761756871329 Exc = -222.1293932744287 Eec = -24376.9537996347717 Etot = Ekin + EHart + Exc + Eec Etot = -10010.0975499373872 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48033207357422 l mu 0 1 -0.07528462487317 l mu 0 2 0.42804826476280 l mu 0 3 1.21872357835430 l mu 0 4 2.27116647824940 l mu 1 0 -0.78820014861845 l mu 1 1 0.06168923786650 l mu 1 2 0.61011373364726 l mu 1 3 1.44344695577052 l mu 1 4 2.52824095125016 l mu 2 0 -0.01985099082798 l mu 2 1 0.33902491021339 l mu 2 2 0.97525694550320 l mu 2 3 1.86687242730461 l mu 2 4 2.99507196510252 l mu 3 0 -0.00846410295180 l mu 3 1 0.33724334554222 l mu 3 2 0.87483204810583 l mu 3 3 1.65889376839278 l mu 3 4 2.71366823178206 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5