*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.0R 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 -7.000 grid.xmax 2.079 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 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-823.7674742508955 (Hartree) NormRD= 5.3341959697889 SCF= 2 Eeigen=-822.6562765179849 (Hartree) NormRD= 5.0427530564624 SCF= 3 Eeigen=-822.4035827226870 (Hartree) NormRD= 4.8472685073046 SCF= 4 Eeigen=-819.8317128821176 (Hartree) NormRD= 2.0916027622276 SCF= 5 Eeigen=-851.9317904000262 (Hartree) NormRD= 2.6217245405454 SCF= 6 Eeigen=-839.4715167638193 (Hartree) NormRD= 1.3720181215081 SCF= 7 Eeigen=-801.3640699112569 (Hartree) NormRD= 7.9849008313849 SCF= 8 Eeigen=-813.7879418449587 (Hartree) NormRD= 0.2996372861616 SCF= 9 Eeigen=-814.7878507499996 (Hartree) NormRD= 0.1787213781621 SCF= 10 Eeigen=-816.3561695259426 (Hartree) NormRD= 0.0412742679103 SCF= 11 Eeigen=-816.5067749862642 (Hartree) NormRD= 0.0094899015675 SCF= 12 Eeigen=-816.3123135337653 (Hartree) NormRD= 0.0017615321592 SCF= 13 Eeigen=-816.2695296256294 (Hartree) NormRD= 0.0001662470686 SCF= 14 Eeigen=-816.2275329458686 (Hartree) NormRD= 0.0000193638892 SCF= 15 Eeigen=-816.2536011235701 (Hartree) NormRD= 0.0000020854539 SCF= 16 Eeigen=-816.2181334334490 (Hartree) NormRD= 0.0000033633738 SCF= 17 Eeigen=-816.2396391380238 (Hartree) NormRD= 0.0000000242788 SCF= 18 Eeigen=-816.2409602557489 (Hartree) NormRD= 0.0000000091701 SCF= 19 Eeigen=-816.2420606289822 (Hartree) NormRD= 0.0000000045936 SCF= 20 Eeigen=-816.2405356643316 (Hartree) NormRD= 0.0000000065647 SCF= 21 Eeigen=-816.2415524266767 (Hartree) NormRD= 0.0000000000396 SCF= 22 Eeigen=-816.2415439459737 (Hartree) NormRD= 0.0000000000182 SCF= 23 Eeigen=-816.2415443454128 (Hartree) NormRD= 0.0000000000177 SCF= 24 Eeigen=-816.2415443754310 (Hartree) NormRD= 0.0000000000177 SCF= 25 Eeigen=-816.2415444054200 (Hartree) NormRD= 0.0000000000177 SCF= 26 Eeigen=-816.2415444353800 (Hartree) NormRD= 0.0000000000176 SCF= 27 Eeigen=-816.2415444653082 (Hartree) NormRD= 0.0000000000176 SCF= 28 Eeigen=-816.2415444951927 (Hartree) NormRD= 0.0000000000176 SCF= 29 Eeigen=-816.2415445250573 (Hartree) NormRD= 0.0000000000175 SCF= 30 Eeigen=-816.2415445548859 (Hartree) NormRD= 0.0000000000175 SCF= 31 Eeigen=-816.2415445846815 (Hartree) NormRD= 0.0000000000174 SCF= 32 Eeigen=-816.2415446144489 (Hartree) NormRD= 0.0000000000174 SCF= 33 Eeigen=-816.2415446441809 (Hartree) NormRD= 0.0000000000174 SCF= 34 Eeigen=-816.2415446738825 (Hartree) NormRD= 0.0000000000173 SCF= 35 Eeigen=-816.2415447035569 (Hartree) NormRD= 0.0000000000173 SCF= 36 Eeigen=-816.2415447331935 (Hartree) NormRD= 0.0000000000173 SCF= 37 Eeigen=-816.2415447627986 (Hartree) NormRD= 0.0000000000172 SCF= 38 Eeigen=-816.2415447923779 (Hartree) NormRD= 0.0000000000172 SCF= 39 Eeigen=-816.2415448219174 (Hartree) NormRD= 0.0000000000172 SCF= 40 Eeigen=-816.2415448514361 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1449163547792 n= 2 l= 0 -32.9497500388529 n= 2 l= 1 -28.2939850811141 n= 3 l= 0 -3.7378651594376 n= 3 l= 1 -2.4157753423112 n= 3 l= 2 -0.3043557169728 n= 4 l= 0 -0.1918362654898 n= 4 l= 1 0.0044070795544 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.2415448514361 Ekin = 1404.9293805049369 EHart = 592.8927354290637 Exc = -56.9421262758758 Eec = -3331.5709463223793 Etot = Ekin + EHart + Exc + Eec Etot = -1390.6909566642546 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19100744191432 l mu 0 1 0.39746051908851 l mu 0 2 1.29610664334175 l mu 0 3 2.43663069419501 l mu 0 4 3.72824873307296 l mu 1 0 -2.41124859750986 l mu 1 1 0.00620507934223 l mu 1 2 0.58875246468708 l mu 1 3 1.55155853978443 l mu 1 4 2.86645278918152 l mu 2 0 -0.29840479002526 l mu 2 1 0.29697682383658 l mu 2 2 0.98681378225696 l mu 2 3 2.02729721535348 l mu 2 4 3.41925078125523 l mu 3 0 0.52140581946276 l mu 3 1 1.27277109147039 l mu 3 2 2.32317142296722 l mu 3 3 3.68099805458994 l mu 3 4 5.32559086990269 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5