*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr7.0 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 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 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 7.00000 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=-625.4003543238555 (Hartree) NormRD= 2.2476469665058 SCF= 2 Eeigen=-624.6138925991381 (Hartree) NormRD= 2.0923280534952 SCF= 3 Eeigen=-624.4071538019699 (Hartree) NormRD= 2.0267809937296 SCF= 4 Eeigen=-622.2999514134810 (Hartree) NormRD= 1.5902168144052 SCF= 5 Eeigen=-660.0855255219928 (Hartree) NormRD= 1.4355329101879 SCF= 6 Eeigen=-641.3525710395137 (Hartree) NormRD= 1.4446350856251 SCF= 7 Eeigen=-619.4996722779462 (Hartree) NormRD= 0.3122931747889 SCF= 8 Eeigen=-617.2180719325944 (Hartree) NormRD= 0.0782321451767 SCF= 9 Eeigen=-620.4587577337694 (Hartree) NormRD= 0.0138396011322 SCF= 10 Eeigen=-616.3159735591864 (Hartree) NormRD= 0.0559271163233 SCF= 11 Eeigen=-617.9690032822849 (Hartree) NormRD= 0.0082798649612 SCF= 12 Eeigen=-618.6886402231452 (Hartree) NormRD= 0.0009012965237 SCF= 13 Eeigen=-618.9382961019395 (Hartree) NormRD= 0.0000874516825 SCF= 14 Eeigen=-619.0068343811819 (Hartree) NormRD= 0.0000156018275 SCF= 15 Eeigen=-619.0225346589957 (Hartree) NormRD= 0.0000056635683 SCF= 16 Eeigen=-619.0249520593052 (Hartree) NormRD= 0.0000016235520 SCF= 17 Eeigen=-619.0271501225369 (Hartree) NormRD= 0.0000002117814 SCF= 18 Eeigen=-619.0279636933323 (Hartree) NormRD= 0.0000000173634 SCF= 19 Eeigen=-619.0287321310310 (Hartree) NormRD= 0.0000000011834 SCF= 20 Eeigen=-619.0282329765263 (Hartree) NormRD= 0.0000000012735 SCF= 21 Eeigen=-619.0288244735996 (Hartree) NormRD= 0.0000000001851 SCF= 22 Eeigen=-619.0285759053477 (Hartree) NormRD= 0.0000000000786 SCF= 23 Eeigen=-619.0286072374156 (Hartree) NormRD= 0.0000000000412 SCF= 24 Eeigen=-619.0286089824172 (Hartree) NormRD= 0.0000000000395 SCF= 25 Eeigen=-619.0286092424457 (Hartree) NormRD= 0.0000000000393 SCF= 26 Eeigen=-619.0286095015753 (Hartree) NormRD= 0.0000000000390 SCF= 27 Eeigen=-619.0286097598179 (Hartree) NormRD= 0.0000000000388 SCF= 28 Eeigen=-619.0286100171693 (Hartree) NormRD= 0.0000000000385 SCF= 29 Eeigen=-619.0286102736223 (Hartree) NormRD= 0.0000000000383 SCF= 30 Eeigen=-619.0286105292020 (Hartree) NormRD= 0.0000000000381 SCF= 31 Eeigen=-619.0286107838893 (Hartree) NormRD= 0.0000000000378 SCF= 32 Eeigen=-619.0286110377098 (Hartree) NormRD= 0.0000000000376 SCF= 33 Eeigen=-619.0286112906472 (Hartree) NormRD= 0.0000000000373 SCF= 34 Eeigen=-619.0286115427065 (Hartree) NormRD= 0.0000000000371 SCF= 35 Eeigen=-619.0286117939097 (Hartree) NormRD= 0.0000000000369 SCF= 36 Eeigen=-619.0286120442380 (Hartree) NormRD= 0.0000000000366 SCF= 37 Eeigen=-619.0286122937028 (Hartree) NormRD= 0.0000000000364 SCF= 38 Eeigen=-619.0286125423087 (Hartree) NormRD= 0.0000000000362 SCF= 39 Eeigen=-619.0286127900634 (Hartree) NormRD= 0.0000000000360 SCF= 40 Eeigen=-619.0286130369630 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.4433421373816 n= 2 l= 0 -24.4289820697908 n= 2 l= 1 -20.5809150826618 n= 3 l= 0 -2.6750509044845 n= 3 l= 1 -1.6470922777469 n= 3 l= 2 -0.0873548407383 n= 4 l= 0 -0.1290444475052 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -619.0286130369630 Ekin = 1056.5932227091992 EHart = 444.7969188302653 Exc = -46.5760993092556 Eec = -2503.5743762049201 Etot = Ekin + EHart + Exc + Eec Etot = -1048.7603339747113 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.67335651331906 l mu 0 1 -0.14125063979847 l mu 0 2 0.28274916190298 l mu 0 3 0.94182152184428 l mu 0 4 1.84818953124824 l mu 1 0 -1.64229233550437 l mu 1 1 0.01464011520531 l mu 1 2 0.44470967681867 l mu 1 3 1.14898968115614 l mu 1 4 2.10847644495990 l mu 2 0 -0.08395770616092 l mu 2 1 0.23877837199377 l mu 2 2 0.75496499719922 l mu 2 3 1.52633566117860 l mu 2 4 2.55555963586650 l mu 3 0 0.38202882235556 l mu 3 1 0.92194205188307 l mu 3 2 1.65195460051467 l mu 3 3 2.57633310158943 l mu 3 4 3.70539229550598 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5