*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo4.0 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 1.792 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 4.00000 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=-3289.5935954503807 (Hartree) NormRD=13550.7152369073028 SCF= 2 Eeigen=-2805.4934799721318 (Hartree) NormRD=12796.6228932617250 SCF= 3 Eeigen=-2794.7391421177940 (Hartree) NormRD=12386.4084148756829 SCF= 4 Eeigen=-2826.2135517923184 (Hartree) NormRD=2016.2989359858316 SCF= 5 Eeigen=-2292.5397205490040 (Hartree) NormRD=354.2986936621529 SCF= 6 Eeigen=-2642.6877274038502 (Hartree) NormRD=176.8585432813705 SCF= 7 Eeigen=-2303.6260432904674 (Hartree) NormRD= 28.0677182735238 SCF= 8 Eeigen=-2470.9170557562611 (Hartree) NormRD= 7.2993965187696 SCF= 9 Eeigen=-2367.1459039352026 (Hartree) NormRD= 2.5946918573502 SCF= 10 Eeigen=-2429.0741012982517 (Hartree) NormRD= 0.9718611067307 SCF= 11 Eeigen=-2389.3179865815105 (Hartree) NormRD= 0.3870032824859 SCF= 12 Eeigen=-2414.2738035874304 (Hartree) NormRD= 0.1556928702405 SCF= 13 Eeigen=-2398.2222303264984 (Hartree) NormRD= 0.0635225849565 SCF= 14 Eeigen=-2408.4320879062952 (Hartree) NormRD= 0.0259205398872 SCF= 15 Eeigen=-2401.8796095293337 (Hartree) NormRD= 0.0106168210413 SCF= 16 Eeigen=-2406.0643134156153 (Hartree) NormRD= 0.0043477308260 SCF= 17 Eeigen=-2403.3818479517031 (Hartree) NormRD= 0.0017835404199 SCF= 18 Eeigen=-2405.0981138561624 (Hartree) NormRD= 0.0007310243541 SCF= 19 Eeigen=-2403.9987151936625 (Hartree) NormRD= 0.0002994414041 SCF= 20 Eeigen=-2404.7021090954404 (Hartree) NormRD= 0.0001224492969 SCF= 21 Eeigen=-2404.2521972465074 (Hartree) NormRD= 0.0000499992548 SCF= 22 Eeigen=-2404.5397082360319 (Hartree) NormRD= 0.0000205202647 SCF= 23 Eeigen=-2404.3553497419639 (Hartree) NormRD= 0.0000084468175 SCF= 24 Eeigen=-2404.4735281320354 (Hartree) NormRD= 0.0000034708646 SCF= 25 Eeigen=-2404.3977687868046 (Hartree) NormRD= 0.0000014263895 SCF= 26 Eeigen=-2404.4463309964935 (Hartree) NormRD= 0.0000005861097 SCF= 27 Eeigen=-2404.4152011728706 (Hartree) NormRD= 0.0000002633456 SCF= 28 Eeigen=-2404.4362533902718 (Hartree) NormRD= 0.0000001142935 SCF= 29 Eeigen=-2404.4225486752471 (Hartree) NormRD= 0.0000000464928 SCF= 30 Eeigen=-2404.4313452588804 (Hartree) NormRD= 0.0000000192328 SCF= 31 Eeigen=-2404.4257066921928 (Hartree) NormRD= 0.0000000073269 SCF= 32 Eeigen=-2404.4290962034220 (Hartree) NormRD= 0.0000000052652 SCF= 33 Eeigen=-2404.4262936375312 (Hartree) NormRD= 0.0000000022787 SCF= 34 Eeigen=-2404.4280388286752 (Hartree) NormRD= 0.0000000007550 SCF= 35 Eeigen=-2404.4269288840146 (Hartree) NormRD= 0.0000000003091 SCF= 36 Eeigen=-2404.4274641382681 (Hartree) NormRD= 0.0000000000171 SCF= 37 Eeigen=-2404.4274246416439 (Hartree) NormRD= 0.0000000000065 SCF= 38 Eeigen=-2404.4274242253282 (Hartree) NormRD= 0.0000000000064 SCF= 39 Eeigen=-2404.4274240956283 (Hartree) NormRD= 0.0000000000064 SCF= 40 Eeigen=-2404.4274239661881 (Hartree) NormRD= 0.0000000000063 SCF= 41 Eeigen=-2404.4274238370253 (Hartree) NormRD= 0.0000000000063 SCF= 42 Eeigen=-2404.4274237081263 (Hartree) NormRD= 0.0000000000063 SCF= 43 Eeigen=-2404.4274235794828 (Hartree) NormRD= 0.0000000000063 SCF= 44 Eeigen=-2404.4274234510863 (Hartree) NormRD= 0.0000000000062 SCF= 45 Eeigen=-2404.4274233229958 (Hartree) NormRD= 0.0000000000062 SCF= 46 Eeigen=-2404.4274231951313 (Hartree) NormRD= 0.0000000000062 SCF= 47 Eeigen=-2404.4274230675646 (Hartree) NormRD= 0.0000000000062 SCF= 48 Eeigen=-2404.4274229402390 (Hartree) NormRD= 0.0000000000061 SCF= 49 Eeigen=-2404.4274228131717 (Hartree) NormRD= 0.0000000000061 SCF= 50 Eeigen=-2404.4274226863408 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -723.6984947454100 n= 2 l= 0 -102.0582783083907 n= 2 l= 1 -91.6302583360872 n= 3 l= 0 -17.0503294636724 n= 3 l= 1 -13.6071995760621 n= 3 l= 2 -7.7655181562736 n= 4 l= 0 -2.0378917584544 n= 4 l= 1 -1.1225061822709 n= 4 l= 2 0.1527268057621 n= 5 l= 0 0.3138979659599 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2404.4274226863408 Ekin = 4147.2647868315134 EHart = 1673.2556180554966 Exc = -119.7574083303997 Eec = -9739.4661006933256 Etot = Ekin + EHart + Exc + Eec Etot = -4038.7031041367154 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.03677220990703 l mu 0 1 0.29274897444587 l mu 0 2 2.03969878058193 l mu 0 3 4.46174201933317 l mu 0 4 7.41629325841728 l mu 1 0 -1.11987816103155 l mu 1 1 0.62690135445848 l mu 1 2 2.54429476469966 l mu 1 3 5.24178334696258 l mu 1 4 8.59418442908305 l mu 2 0 0.15568360009439 l mu 2 1 1.31062824089279 l mu 2 2 3.35978123904184 l mu 2 3 6.18592205017108 l mu 2 4 9.75554087549930 l mu 3 0 1.12717468656231 l mu 3 1 2.60982408131959 l mu 3 2 4.94019609106787 l mu 3 3 8.16903812827457 l mu 3 4 12.21327975229243 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5