*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As6.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 2.10000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1403.0973167183672 (Hartree) NormRD= 23.1577596745446 SCF= 2 Eeigen=-1363.7862959068821 (Hartree) NormRD= 36.7773180261764 SCF= 3 Eeigen=-1363.6567470938394 (Hartree) NormRD= 36.6733147120161 SCF= 4 Eeigen=-1341.6731090172420 (Hartree) NormRD= 5.6738589520730 SCF= 5 Eeigen=-1328.1946140840948 (Hartree) NormRD= 1.8046531314461 SCF= 6 Eeigen=-1305.0664206464951 (Hartree) NormRD= 4.5780039687961 SCF= 7 Eeigen=-1303.6061695070648 (Hartree) NormRD= 3.2309371067112 SCF= 8 Eeigen=-1299.7411929689595 (Hartree) NormRD= 0.6824711636485 SCF= 9 Eeigen=-1298.6024454226886 (Hartree) NormRD= 0.1355823730044 SCF= 10 Eeigen=-1297.9707664999053 (Hartree) NormRD= 0.0272114422873 SCF= 11 Eeigen=-1297.7162810794237 (Hartree) NormRD= 0.0055726799504 SCF= 12 Eeigen=-1297.5974526417533 (Hartree) NormRD= 0.0011613646979 SCF= 13 Eeigen=-1297.5454965644008 (Hartree) NormRD= 0.0002468328826 SCF= 14 Eeigen=-1297.5219392972015 (Hartree) NormRD= 0.0000534318033 SCF= 15 Eeigen=-1297.5113582677338 (Hartree) NormRD= 0.0000117761700 SCF= 16 Eeigen=-1297.5065455187528 (Hartree) NormRD= 0.0000026390198 SCF= 17 Eeigen=-1297.5043504886874 (Hartree) NormRD= 0.0000006004433 SCF= 18 Eeigen=-1297.5033420600287 (Hartree) NormRD= 0.0000001384693 SCF= 19 Eeigen=-1297.5028764198314 (Hartree) NormRD= 0.0000000323101 SCF= 20 Eeigen=-1297.5026601651866 (Hartree) NormRD= 0.0000000076155 SCF= 21 Eeigen=-1297.5025592212205 (Hartree) NormRD= 0.0000000018104 SCF= 22 Eeigen=-1297.5025118705428 (Hartree) NormRD= 0.0000000004335 SCF= 23 Eeigen=-1297.5024895604743 (Hartree) NormRD= 0.0000000001044 SCF= 24 Eeigen=-1297.5024849854974 (Hartree) NormRD= 0.0000000000635 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.4521922643690 n= 2 l= 0 -53.1072454759369 n= 2 l= 1 -47.5524567128551 n= 3 l= 0 -6.7040093563339 n= 3 l= 1 -4.8465224575598 n= 3 l= 2 -1.5040755421407 n= 4 l= 0 -0.5031509256563 n= 4 l= 1 -0.1782194990028 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1297.5024849854974 Ekin = 2224.3808740573268 EHart = 962.8928781115134 Exc = -79.7332496577803 Eec = -5342.0519384864610 Etot = Ekin + EHart + Exc + Eec Etot = -2234.5114359754016 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50227034049065 l mu 0 1 0.15244753538914 l mu 0 2 0.82918851829171 l mu 0 3 1.78291262763252 l mu 0 4 2.93632370707488 l mu 1 0 -0.17683773913788 l mu 1 1 0.30620563336420 l mu 1 2 1.03160541372585 l mu 1 3 2.04421708404918 l mu 1 4 3.30659843900504 l mu 2 0 0.17367692420304 l mu 2 1 0.63994041127958 l mu 2 2 1.43649693779657 l mu 2 3 2.54765110802146 l mu 2 4 3.94760303747984 l mu 3 0 0.44239622776895 l mu 3 1 1.05774254843583 l mu 3 2 1.94207652130129 l mu 3 3 3.12434106888123 l mu 3 4 4.60739871355423 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5