*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.251 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 4 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 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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=-824.6156372714756 (Hartree) NormRD= 5.9919468757926 SCF= 2 Eeigen=-823.5029017629972 (Hartree) NormRD= 5.6874003720702 SCF= 3 Eeigen=-823.2139387948359 (Hartree) NormRD= 5.4507899145797 SCF= 4 Eeigen=-820.2749206043463 (Hartree) NormRD= 2.3380646421772 SCF= 5 Eeigen=-855.0929158090338 (Hartree) NormRD= 3.7373022689530 SCF= 6 Eeigen=-838.6544713408856 (Hartree) NormRD= 1.2405853540359 SCF= 7 Eeigen=-814.0365820941580 (Hartree) NormRD= 0.2618618339160 SCF= 8 Eeigen=-819.2296915431469 (Hartree) NormRD= 0.0268983606144 SCF= 9 Eeigen=-814.4205868365229 (Hartree) NormRD= 0.0440724301623 SCF= 10 Eeigen=-816.3858017233762 (Hartree) NormRD= 0.0022717974181 SCF= 11 Eeigen=-816.7646476509356 (Hartree) NormRD= 0.0003242818982 SCF= 12 Eeigen=-816.8451298697678 (Hartree) NormRD= 0.0001052795586 SCF= 13 Eeigen=-816.8593313450316 (Hartree) NormRD= 0.0000282513979 SCF= 14 Eeigen=-816.8667546606558 (Hartree) NormRD= 0.0000036688487 SCF= 15 Eeigen=-816.8740552578811 (Hartree) NormRD= 0.0000002547200 SCF= 16 Eeigen=-816.8732344021651 (Hartree) NormRD= 0.0000000368993 SCF= 17 Eeigen=-816.8783287216145 (Hartree) NormRD= 0.0000000516002 SCF= 18 Eeigen=-816.8752826359421 (Hartree) NormRD= 0.0000000008506 SCF= 19 Eeigen=-816.8756264315704 (Hartree) NormRD= 0.0000000001177 SCF= 20 Eeigen=-816.8755772846454 (Hartree) NormRD= 0.0000000000621 SCF= 21 Eeigen=-816.8755725546949 (Hartree) NormRD= 0.0000000000574 SCF= 22 Eeigen=-816.8755722973635 (Hartree) NormRD= 0.0000000000571 SCF= 23 Eeigen=-816.8755721762955 (Hartree) NormRD= 0.0000000000570 SCF= 24 Eeigen=-816.8755720556737 (Hartree) NormRD= 0.0000000000568 SCF= 25 Eeigen=-816.8755719354980 (Hartree) NormRD= 0.0000000000567 SCF= 26 Eeigen=-816.8755718157669 (Hartree) NormRD= 0.0000000000566 SCF= 27 Eeigen=-816.8755716964803 (Hartree) NormRD= 0.0000000000564 SCF= 28 Eeigen=-816.8755715776363 (Hartree) NormRD= 0.0000000000563 SCF= 29 Eeigen=-816.8755714592313 (Hartree) NormRD= 0.0000000000562 SCF= 30 Eeigen=-816.8755713412659 (Hartree) NormRD= 0.0000000000561 SCF= 31 Eeigen=-816.8755712237412 (Hartree) NormRD= 0.0000000000560 SCF= 32 Eeigen=-816.8755711066483 (Hartree) NormRD= 0.0000000000558 SCF= 33 Eeigen=-816.8755709899932 (Hartree) NormRD= 0.0000000000557 SCF= 34 Eeigen=-816.8755708737775 (Hartree) NormRD= 0.0000000000556 SCF= 35 Eeigen=-816.8755707579825 (Hartree) NormRD= 0.0000000000555 SCF= 36 Eeigen=-816.8755706426236 (Hartree) NormRD= 0.0000000000553 SCF= 37 Eeigen=-816.8755705276939 (Hartree) NormRD= 0.0000000000552 SCF= 38 Eeigen=-816.8755704131891 (Hartree) NormRD= 0.0000000000551 SCF= 39 Eeigen=-816.8755702991072 (Hartree) NormRD= 0.0000000000550 SCF= 40 Eeigen=-816.8755701854590 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3951520547211 n= 2 l= 0 -32.9703329675054 n= 2 l= 1 -28.2895064280805 n= 3 l= 0 -3.7343740236680 n= 3 l= 1 -2.4092045635364 n= 3 l= 2 -0.2974388689280 n= 4 l= 0 -0.2007570307367 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.8755701854590 Ekin = 1407.2787663430161 EHart = 593.1406427356344 Exc = -56.9601826709741 Eec = -3335.0253526468141 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5661262391377 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20009727264730 l mu 0 1 0.18650032814900 l mu 0 2 0.72884772215624 l mu 0 3 1.48250335207635 l mu 0 4 2.39928104358879 l mu 1 0 -2.40445306766121 l mu 1 1 -0.02784850532001 l mu 1 2 0.31799782762780 l mu 1 3 0.89189532238231 l mu 1 4 1.69079751603684 l mu 2 0 -0.29051249348015 l mu 2 1 0.18078823684336 l mu 2 2 0.60013346229889 l mu 2 3 1.24309684421166 l mu 2 4 2.10748493224421 l mu 3 0 0.33791895403825 l mu 3 1 0.80732390466749 l mu 3 2 1.44866658459195 l mu 3 3 2.26137870746118 l mu 3 4 3.25249809364480 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5