*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr5.0 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 1.946 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 5.00000 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=-625.4076455114500 (Hartree) NormRD= 2.2854932162123 SCF= 2 Eeigen=-624.6193933839928 (Hartree) NormRD= 2.1273627603536 SCF= 3 Eeigen=-624.3737254454448 (Hartree) NormRD= 2.0602750644448 SCF= 4 Eeigen=-621.8553293341952 (Hartree) NormRD= 1.7524115946919 SCF= 5 Eeigen=-659.9349237686998 (Hartree) NormRD= 2.6398805499446 SCF= 6 Eeigen=-644.9688365584619 (Hartree) NormRD= 1.6917349161177 SCF= 7 Eeigen=-602.7800805845419 (Hartree) NormRD= 3.7518668484941 SCF= 8 Eeigen=-610.9672720831587 (Hartree) NormRD= 0.2484850759174 SCF= 9 Eeigen=-615.6043676393074 (Hartree) NormRD= 0.0185668135478 SCF= 10 Eeigen=-616.4239339826310 (Hartree) NormRD= 0.0047585721264 SCF= 11 Eeigen=-616.5945594697266 (Hartree) NormRD= 0.0014414503726 SCF= 12 Eeigen=-616.5922288464698 (Hartree) NormRD= 0.0002639499411 SCF= 13 Eeigen=-616.6273487294287 (Hartree) NormRD= 0.0000246648475 SCF= 14 Eeigen=-616.5963319083218 (Hartree) NormRD= 0.0000033650831 SCF= 15 Eeigen=-616.6402466879852 (Hartree) NormRD= 0.0000042438441 SCF= 16 Eeigen=-616.6123045672605 (Hartree) NormRD= 0.0000000484872 SCF= 17 Eeigen=-616.6146297012943 (Hartree) NormRD= 0.0000000072352 SCF= 18 Eeigen=-616.6146538970806 (Hartree) NormRD= 0.0000000040621 SCF= 19 Eeigen=-616.6142548767460 (Hartree) NormRD= 0.0000000004515 SCF= 20 Eeigen=-616.6147789307715 (Hartree) NormRD= 0.0000000005935 SCF= 21 Eeigen=-616.6144538679453 (Hartree) NormRD= 0.0000000000048 SCF= 22 Eeigen=-616.6144648066374 (Hartree) NormRD= 0.0000000000020 SCF= 23 Eeigen=-616.6144648265245 (Hartree) NormRD= 0.0000000000020 SCF= 24 Eeigen=-616.6144648463528 (Hartree) NormRD= 0.0000000000020 SCF= 25 Eeigen=-616.6144648661276 (Hartree) NormRD= 0.0000000000020 SCF= 26 Eeigen=-616.6144648858310 (Hartree) NormRD= 0.0000000000020 SCF= 27 Eeigen=-616.6144649054793 (Hartree) NormRD= 0.0000000000020 SCF= 28 Eeigen=-616.6144649250679 (Hartree) NormRD= 0.0000000000020 SCF= 29 Eeigen=-616.6144649445959 (Hartree) NormRD= 0.0000000000020 SCF= 30 Eeigen=-616.6144649640614 (Hartree) NormRD= 0.0000000000020 SCF= 31 Eeigen=-616.6144649834702 (Hartree) NormRD= 0.0000000000020 SCF= 32 Eeigen=-616.6144650028211 (Hartree) NormRD= 0.0000000000019 SCF= 33 Eeigen=-616.6144650221069 (Hartree) NormRD= 0.0000000000019 SCF= 34 Eeigen=-616.6144650413414 (Hartree) NormRD= 0.0000000000019 SCF= 35 Eeigen=-616.6144650605139 (Hartree) NormRD= 0.0000000000019 SCF= 36 Eeigen=-616.6144650796249 (Hartree) NormRD= 0.0000000000019 SCF= 37 Eeigen=-616.6144650986773 (Hartree) NormRD= 0.0000000000019 SCF= 38 Eeigen=-616.6144651176768 (Hartree) NormRD= 0.0000000000019 SCF= 39 Eeigen=-616.6144651366167 (Hartree) NormRD= 0.0000000000019 SCF= 40 Eeigen=-616.6144651554964 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.3346453413378 n= 2 l= 0 -24.3228355277199 n= 2 l= 1 -20.4750775161828 n= 3 l= 0 -2.5766266066215 n= 3 l= 1 -1.5502532211236 n= 3 l= 2 0.0033409324119 n= 4 l= 0 -0.0109704423587 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -616.6144651554964 Ekin = 1057.0711344981501 EHart = 447.1068455840407 Exc = -46.6885108434613 Eec = -2506.1116597345745 Etot = Ekin + EHart + Exc + Eec Etot = -1048.6221904958450 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.00990446079741 l mu 0 1 0.88102338821442 l mu 0 2 1.87044572786411 l mu 0 3 3.19865485329973 l mu 0 4 5.21155592483634 l mu 1 0 -1.54561970675047 l mu 1 1 0.19142834220905 l mu 1 2 1.17568790296454 l mu 1 3 2.70611224244144 l mu 1 4 4.71992544083495 l mu 2 0 0.00689809637317 l mu 2 1 0.58866755008306 l mu 2 2 1.71430541592508 l mu 2 3 3.39165482485577 l mu 2 4 5.58662783272833 l mu 3 0 0.78386877585769 l mu 3 1 1.83686543642664 l mu 3 2 3.25427539396404 l mu 3 3 5.08536797401811 l mu 3 4 7.36713281930813 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5