*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 2.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-625.4184391236191 (Hartree) NormRD= 2.3671619358371 SCF= 2 Eeigen=-624.6246068691253 (Hartree) NormRD= 2.2042978469979 SCF= 3 Eeigen=-624.3092950226746 (Hartree) NormRD= 2.1329778910542 SCF= 4 Eeigen=-621.0619579294615 (Hartree) NormRD= 4.8652276709055 SCF= 5 Eeigen=-624.3878381355295 (Hartree) NormRD= 0.6974147749582 SCF= 6 Eeigen=-620.7213806329606 (Hartree) NormRD= 0.4178596574169 SCF= 7 Eeigen=-614.7573806590726 (Hartree) NormRD= 0.1319037912171 SCF= 8 Eeigen=-613.6112088682714 (Hartree) NormRD= 0.0220066789154 SCF= 9 Eeigen=-613.0687148963218 (Hartree) NormRD= 0.0018506154885 SCF= 10 Eeigen=-612.8761728717105 (Hartree) NormRD= 0.0000907032306 SCF= 11 Eeigen=-612.8569606876121 (Hartree) NormRD= 0.0000038726929 SCF= 12 Eeigen=-612.8305418391308 (Hartree) NormRD= 0.0000007569015 SCF= 13 Eeigen=-612.8523821964965 (Hartree) NormRD= 0.0000008521261 SCF= 14 Eeigen=-612.8405043119382 (Hartree) NormRD= 0.0000000017666 SCF= 15 Eeigen=-612.8403910890347 (Hartree) NormRD= 0.0000000006892 SCF= 16 Eeigen=-612.8402250401452 (Hartree) NormRD= 0.0000000001082 SCF= 17 Eeigen=-612.8401889111947 (Hartree) NormRD= 0.0000000000323 SCF= 18 Eeigen=-612.8401889471257 (Hartree) NormRD= 0.0000000000294 SCF= 19 Eeigen=-612.8401889472887 (Hartree) NormRD= 0.0000000000293 SCF= 20 Eeigen=-612.8401889473779 (Hartree) NormRD= 0.0000000000292 SCF= 21 Eeigen=-612.8401889474561 (Hartree) NormRD= 0.0000000000292 SCF= 22 Eeigen=-612.8401889475214 (Hartree) NormRD= 0.0000000000291 SCF= 23 Eeigen=-612.8401889475754 (Hartree) NormRD= 0.0000000000291 SCF= 24 Eeigen=-612.8401889476178 (Hartree) NormRD= 0.0000000000290 SCF= 25 Eeigen=-612.8401889476478 (Hartree) NormRD= 0.0000000000289 SCF= 26 Eeigen=-612.8401889476669 (Hartree) NormRD= 0.0000000000289 SCF= 27 Eeigen=-612.8401889476742 (Hartree) NormRD= 0.0000000000288 SCF= 28 Eeigen=-612.8401889476685 (Hartree) NormRD= 0.0000000000288 SCF= 29 Eeigen=-612.8401889476513 (Hartree) NormRD= 0.0000000000287 SCF= 30 Eeigen=-612.8401889476239 (Hartree) NormRD= 0.0000000000287 SCF= 31 Eeigen=-612.8401889475846 (Hartree) NormRD= 0.0000000000286 SCF= 32 Eeigen=-612.8401889475309 (Hartree) NormRD= 0.0000000000285 SCF= 33 Eeigen=-612.8401889474685 (Hartree) NormRD= 0.0000000000285 SCF= 34 Eeigen=-612.8401889473931 (Hartree) NormRD= 0.0000000000284 SCF= 35 Eeigen=-612.8401889473063 (Hartree) NormRD= 0.0000000000284 SCF= 36 Eeigen=-612.8401889472109 (Hartree) NormRD= 0.0000000000283 SCF= 37 Eeigen=-612.8401889471000 (Hartree) NormRD= 0.0000000000283 SCF= 38 Eeigen=-612.8401889469833 (Hartree) NormRD= 0.0000000000282 SCF= 39 Eeigen=-612.8401889468500 (Hartree) NormRD= 0.0000000000282 SCF= 40 Eeigen=-612.8401889467059 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.1670731191326 n= 2 l= 0 -24.1536243148909 n= 2 l= 1 -20.3063142846479 n= 3 l= 0 -2.4301044128964 n= 3 l= 1 -1.4076953663574 n= 3 l= 2 0.1446159011215 n= 4 l= 0 0.2223931475585 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -612.8401889467059 Ekin = 1058.0414616237565 EHart = 450.6400262511007 Exc = -46.8792416632296 Eec = -2510.1265678339623 Etot = Ekin + EHart + Exc + Eec Etot = -1048.3243216223348 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.22420065465340 l mu 0 1 1.61786505771735 l mu 0 2 2.98782081221065 l mu 0 3 5.45024276880892 l mu 0 4 8.45712588676368 l mu 1 0 -1.40318724020816 l mu 1 1 0.49857175992501 l mu 1 2 2.21336985407079 l mu 1 3 4.74750450632829 l mu 1 4 8.00230277373358 l mu 2 0 0.14858822966206 l mu 2 1 1.08728664972174 l mu 2 2 3.02169953336616 l mu 2 3 5.84336497239548 l mu 2 4 9.37220035394780 l mu 3 0 1.26762067505792 l mu 3 1 2.90348863635376 l mu 3 2 5.14227724129734 l mu 3 3 8.10055075672329 l mu 3 4 11.83455382463676 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5