*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo6.0 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 -8.000 grid.xmax 2.079 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 6.00000 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=-3289.6645403208277 (Hartree) NormRD=13697.3644829724581 SCF= 2 Eeigen=-2806.0213558305591 (Hartree) NormRD=13017.6816579468959 SCF= 3 Eeigen=-2800.9311576654113 (Hartree) NormRD=12481.8453690510541 SCF= 4 Eeigen=-2803.8283095496417 (Hartree) NormRD=4246.2016929825704 SCF= 5 Eeigen=-2562.2291471642970 (Hartree) NormRD=1316.5680216418111 SCF= 6 Eeigen=-2474.3284324747319 (Hartree) NormRD=450.6499178604695 SCF= 7 Eeigen=-2442.4837022953825 (Hartree) NormRD=154.3803766596376 SCF= 8 Eeigen=-2432.0691315801851 (Hartree) NormRD= 53.0136033093105 SCF= 9 Eeigen=-2428.1911662168318 (Hartree) NormRD= 18.2896372085653 SCF= 10 Eeigen=-2426.1072943351605 (Hartree) NormRD= 6.3436837298284 SCF= 11 Eeigen=-2424.7607722583321 (Hartree) NormRD= 2.2105884706912 SCF= 12 Eeigen=-2423.8841484844015 (Hartree) NormRD= 0.7731782563782 SCF= 13 Eeigen=-2423.3270745132763 (Hartree) NormRD= 0.2712828060780 SCF= 14 Eeigen=-2422.9800906334394 (Hartree) NormRD= 0.0954050507764 SCF= 15 Eeigen=-2422.7670500420181 (Hartree) NormRD= 0.0336211674561 SCF= 16 Eeigen=-2422.6369466531646 (Hartree) NormRD= 0.0118680475032 SCF= 17 Eeigen=-2422.5582813110982 (Hartree) NormRD= 0.0041952307523 SCF= 18 Eeigen=-2422.5108523478730 (Hartree) NormRD= 0.0014846957045 SCF= 19 Eeigen=-2422.4823369911896 (Hartree) NormRD= 0.0005259380955 SCF= 20 Eeigen=-2422.4652267356632 (Hartree) NormRD= 0.0001864530028 SCF= 21 Eeigen=-2422.4549786583989 (Hartree) NormRD= 0.0000661419281 SCF= 22 Eeigen=-2422.4488490855683 (Hartree) NormRD= 0.0000234747128 SCF= 23 Eeigen=-2422.4451858277284 (Hartree) NormRD= 0.0000083347366 SCF= 24 Eeigen=-2422.4429993017029 (Hartree) NormRD= 0.0000029601351 SCF= 25 Eeigen=-2422.4416954469229 (Hartree) NormRD= 0.0000010515394 SCF= 26 Eeigen=-2422.4409186251551 (Hartree) NormRD= 0.0000003735992 SCF= 27 Eeigen=-2422.4404561903766 (Hartree) NormRD= 0.0000001327485 SCF= 28 Eeigen=-2422.4401795149297 (Hartree) NormRD= 0.0000000471710 SCF= 29 Eeigen=-2422.4400175231062 (Hartree) NormRD= 0.0000000167625 SCF= 30 Eeigen=-2422.4399204798333 (Hartree) NormRD= 0.0000000059565 SCF= 31 Eeigen=-2422.4398628820218 (Hartree) NormRD= 0.0000000021166 SCF= 32 Eeigen=-2422.4398287295667 (Hartree) NormRD= 0.0000000007521 SCF= 33 Eeigen=-2422.4398084928725 (Hartree) NormRD= 0.0000000002672 SCF= 34 Eeigen=-2422.4397994810001 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2422.4397978123488 (Hartree) NormRD= 0.0000000001093 SCF= 36 Eeigen=-2422.4397976139940 (Hartree) NormRD= 0.0000000001071 SCF= 37 Eeigen=-2422.4397975925040 (Hartree) NormRD= 0.0000000001068 SCF= 38 Eeigen=-2422.4397975736838 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-2422.4397975548727 (Hartree) NormRD= 0.0000000001064 SCF= 40 Eeigen=-2422.4397975360648 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.8994866850383 n= 2 l= 0 -102.6684008064481 n= 2 l= 1 -91.9005482152171 n= 3 l= 0 -17.3927493206975 n= 3 l= 1 -13.8871659736338 n= 3 l= 2 -8.0505541248395 n= 4 l= 0 -2.2978877498558 n= 4 l= 1 -1.3609159242679 n= 4 l= 2 -0.0871135120052 n= 5 l= 0 -0.0898589248517 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2422.4397975360648 Ekin = 4173.5247725562322 EHart = 1662.4495726960408 Exc = -119.4728202462582 Eec = -9762.4916604842019 Etot = Ekin + EHart + Exc + Eec Etot = -4045.9901354781873 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.29557184599026 l mu 0 1 -0.09183118740327 l mu 0 2 0.56007280334722 l mu 0 3 1.59871675759859 l mu 0 4 2.99193956902801 l mu 1 0 -1.35787673325123 l mu 1 1 0.08246806315547 l mu 1 2 0.77280141958120 l mu 1 3 1.85789356652317 l mu 1 4 3.29162838048182 l mu 2 0 -0.08513124445793 l mu 2 1 0.40376978645746 l mu 2 2 1.20674224352392 l mu 2 3 2.35273580770200 l mu 2 4 3.82581625599150 l mu 3 0 0.48254526408229 l mu 3 1 1.09377258783663 l mu 3 2 1.91616711995887 l mu 3 3 3.04407589913251 l mu 3 4 4.50499422052510 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5