*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr6.5 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 2.140 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 6.50000 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=-625.3990395072776 (Hartree) NormRD= 2.2516711359350 SCF= 2 Eeigen=-624.6124201303836 (Hartree) NormRD= 2.0960149188445 SCF= 3 Eeigen=-624.4014852263102 (Hartree) NormRD= 2.0302820615623 SCF= 4 Eeigen=-622.2495498757316 (Hartree) NormRD= 1.6052887891097 SCF= 5 Eeigen=-659.9279935936412 (Hartree) NormRD= 1.5101154313229 SCF= 6 Eeigen=-639.3195553861970 (Hartree) NormRD= 1.2883954224306 SCF= 7 Eeigen=-603.3384885717256 (Hartree) NormRD= 3.4342260411719 SCF= 8 Eeigen=-614.8489952560234 (Hartree) NormRD= 0.1856092168537 SCF= 9 Eeigen=-617.6504888979185 (Hartree) NormRD= 0.0385172456007 SCF= 10 Eeigen=-618.4087992130113 (Hartree) NormRD= 0.0118801024438 SCF= 11 Eeigen=-618.5646702977511 (Hartree) NormRD= 0.0030910544865 SCF= 12 Eeigen=-618.6569047967189 (Hartree) NormRD= 0.0004416210218 SCF= 13 Eeigen=-618.7003740497829 (Hartree) NormRD= 0.0000412999740 SCF= 14 Eeigen=-618.7067819913798 (Hartree) NormRD= 0.0000027884454 SCF= 15 Eeigen=-618.7240958238496 (Hartree) NormRD= 0.0000004880246 SCF= 16 Eeigen=-618.7039010974137 (Hartree) NormRD= 0.0000013626891 SCF= 17 Eeigen=-618.7143935937348 (Hartree) NormRD= 0.0000001005104 SCF= 18 Eeigen=-618.7174352674203 (Hartree) NormRD= 0.0000000061418 SCF= 19 Eeigen=-618.7181104398211 (Hartree) NormRD= 0.0000000018733 SCF= 20 Eeigen=-618.7182539165025 (Hartree) NormRD= 0.0000000007434 SCF= 21 Eeigen=-618.7182667822660 (Hartree) NormRD= 0.0000000001356 SCF= 22 Eeigen=-618.7183154438238 (Hartree) NormRD= 0.0000000000428 SCF= 23 Eeigen=-618.7183152272181 (Hartree) NormRD= 0.0000000000381 SCF= 24 Eeigen=-618.7183152310190 (Hartree) NormRD= 0.0000000000379 SCF= 25 Eeigen=-618.7183152335981 (Hartree) NormRD= 0.0000000000378 SCF= 26 Eeigen=-618.7183152362369 (Hartree) NormRD= 0.0000000000377 SCF= 27 Eeigen=-618.7183152389448 (Hartree) NormRD= 0.0000000000376 SCF= 28 Eeigen=-618.7183152417148 (Hartree) NormRD= 0.0000000000376 SCF= 29 Eeigen=-618.7183152445435 (Hartree) NormRD= 0.0000000000375 SCF= 30 Eeigen=-618.7183152474372 (Hartree) NormRD= 0.0000000000374 SCF= 31 Eeigen=-618.7183152503907 (Hartree) NormRD= 0.0000000000373 SCF= 32 Eeigen=-618.7183152534100 (Hartree) NormRD= 0.0000000000373 SCF= 33 Eeigen=-618.7183152564883 (Hartree) NormRD= 0.0000000000372 SCF= 34 Eeigen=-618.7183152596351 (Hartree) NormRD= 0.0000000000371 SCF= 35 Eeigen=-618.7183152628348 (Hartree) NormRD= 0.0000000000371 SCF= 36 Eeigen=-618.7183152661017 (Hartree) NormRD= 0.0000000000370 SCF= 37 Eeigen=-618.7183152694317 (Hartree) NormRD= 0.0000000000369 SCF= 38 Eeigen=-618.7183152728080 (Hartree) NormRD= 0.0000000000368 SCF= 39 Eeigen=-618.7183152762487 (Hartree) NormRD= 0.0000000000368 SCF= 40 Eeigen=-618.7183152797592 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.4290540397831 n= 2 l= 0 -24.4155116536614 n= 2 l= 1 -20.5674910134871 n= 3 l= 0 -2.6622031652526 n= 3 l= 1 -1.6343641115460 n= 3 l= 2 -0.0756002172192 n= 4 l= 0 -0.1156457260701 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -618.7183152797592 Ekin = 1056.6475201030416 EHart = 445.0952229506023 Exc = -46.5897171282884 Eec = -2503.8970869817081 Etot = Ekin + EHart + Exc + Eec Etot = -1048.7440610563524 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.66053428256535 l mu 0 1 -0.12849805081887 l mu 0 2 0.36659593893944 l mu 0 3 1.14856929095760 l mu 0 4 2.21201709080420 l mu 1 0 -1.62956676329418 l mu 1 1 0.03687645535079 l mu 1 2 0.55104459173890 l mu 1 3 1.38648004724652 l mu 1 4 2.51681579355896 l mu 2 0 -0.07218454807535 l mu 2 1 0.29020873794392 l mu 2 2 0.90144037537721 l mu 2 3 1.81418524971914 l mu 2 4 3.03074621501451 l mu 3 0 0.44676042026745 l mu 3 1 1.07300302535686 l mu 3 2 1.91699445288925 l mu 3 3 2.98844440405403 l mu 3 4 4.30208402189637 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5