*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo8.5 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 -8.000 grid.xmax 2.351 grid.num 11000 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 0.40000 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 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 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=-3289.6979069968024 (Hartree) NormRD=13699.6942840973934 SCF= 2 Eeigen=-2806.0790357756646 (Hartree) NormRD=13017.5440983233239 SCF= 3 Eeigen=-2801.0296796237335 (Hartree) NormRD=12483.3913337762151 SCF= 4 Eeigen=-2804.1410835483507 (Hartree) NormRD=4247.0352499697428 SCF= 5 Eeigen=-2562.2991101915268 (Hartree) NormRD=1316.6591701788379 SCF= 6 Eeigen=-2474.3872564438898 (Hartree) NormRD=450.6761614323368 SCF= 7 Eeigen=-2442.5843369405861 (Hartree) NormRD=154.3789369719135 SCF= 8 Eeigen=-2432.4090452764194 (Hartree) NormRD= 53.0022937611838 SCF= 9 Eeigen=-2429.0468413122003 (Hartree) NormRD= 18.2784023305485 SCF= 10 Eeigen=-2427.5049363965691 (Hartree) NormRD= 6.3373350773805 SCF= 11 Eeigen=-2426.5470086547884 (Hartree) NormRD= 2.2077633127761 SCF= 12 Eeigen=-2425.9183983339422 (Hartree) NormRD= 0.7721254236555 SCF= 13 Eeigen=-2425.5170140568353 (Hartree) NormRD= 0.2708385372374 SCF= 14 Eeigen=-2425.2673193717874 (Hartree) NormRD= 0.0952400917545 SCF= 15 Eeigen=-2425.1147959010632 (Hartree) NormRD= 0.0335589145950 SCF= 16 Eeigen=-2425.0229554358684 (Hartree) NormRD= 0.0118448983538 SCF= 17 Eeigen=-2424.9681017637740 (Hartree) NormRD= 0.0041866442558 SCF= 18 Eeigen=-2424.9355132158885 (Hartree) NormRD= 0.0014815208725 SCF= 19 Eeigen=-2424.9162053167797 (Hartree) NormRD= 0.0005247683231 SCF= 20 Eeigen=-2424.9047912305650 (Hartree) NormRD= 0.0001860242114 SCF= 21 Eeigen=-2424.8980867773294 (Hartree) NormRD= 0.0000659856328 SCF= 22 Eeigen=-2424.8941414406750 (Hartree) NormRD= 0.0000234180583 SCF= 23 Eeigen=-2424.8918248773894 (Hartree) NormRD= 0.0000083143256 SCF= 24 Eeigen=-2424.8904622601649 (Hartree) NormRD= 0.0000029528687 SCF= 25 Eeigen=-2424.8896776326960 (Hartree) NormRD= 0.0000010489626 SCF= 26 Eeigen=-2424.8892108354826 (Hartree) NormRD= 0.0000003726845 SCF= 27 Eeigen=-2424.8889395847409 (Hartree) NormRD= 0.0000001324270 SCF= 28 Eeigen=-2424.8887817243740 (Hartree) NormRD= 0.0000000470592 SCF= 29 Eeigen=-2424.8886900587922 (Hartree) NormRD= 0.0000000167236 SCF= 30 Eeigen=-2424.8886369390852 (Hartree) NormRD= 0.0000000059432 SCF= 31 Eeigen=-2424.8886062290862 (Hartree) NormRD= 0.0000000021121 SCF= 32 Eeigen=-2424.8885885212453 (Hartree) NormRD= 0.0000000007506 SCF= 33 Eeigen=-2424.8885783403202 (Hartree) NormRD= 0.0000000002667 SCF= 34 Eeigen=-2424.8885739611974 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2424.8885731692908 (Hartree) NormRD= 0.0000000001094 SCF= 36 Eeigen=-2424.8885730755524 (Hartree) NormRD= 0.0000000001071 SCF= 37 Eeigen=-2424.8885730654256 (Hartree) NormRD= 0.0000000001069 SCF= 38 Eeigen=-2424.8885730565012 (Hartree) NormRD= 0.0000000001067 SCF= 39 Eeigen=-2424.8885730475863 (Hartree) NormRD= 0.0000000001065 SCF= 40 Eeigen=-2424.8885730386846 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.9709843270109 n= 2 l= 0 -102.7303356076236 n= 2 l= 1 -91.9619221175881 n= 3 l= 0 -17.4519100222308 n= 3 l= 1 -13.9470472810250 n= 3 l= 2 -8.1091981551962 n= 4 l= 0 -2.3537957822622 n= 4 l= 1 -1.4157933745957 n= 4 l= 2 -0.1365875928234 n= 5 l= 0 -0.1510254050974 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2424.8885730386846 Ekin = 4173.1946313950730 EHart = 1660.1260726365103 Exc = -119.4032372221985 Eec = -9760.0538276258430 Etot = Ekin + EHart + Exc + Eec Etot = -4046.1363608164584 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.35141822796533 l mu 0 1 -0.15259322537526 l mu 0 2 0.15899392688536 l mu 0 3 0.60892456797696 l mu 0 4 1.24313688076057 l mu 1 0 -1.41265471267920 l mu 1 1 -0.02109537621636 l mu 1 2 0.27251292548896 l mu 1 3 0.75184618076017 l mu 1 4 1.41027240500777 l mu 2 0 -0.13466862231386 l mu 2 1 0.15398515897396 l mu 2 2 0.51367921335326 l mu 2 3 1.04436618956208 l mu 2 4 1.73793817201344 l mu 3 0 0.24157341887305 l mu 3 1 0.57159107634097 l mu 3 2 1.00452399290248 l mu 3 3 1.55173811278749 l mu 3 4 2.24038764002571 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5