*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 41 max.ocupied.N 5 total.electron 41.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3071.0625137764441 (Hartree) NormRD=12401.5214301677697 SCF= 2 Eeigen=-2646.9586587412159 (Hartree) NormRD=11747.3618455268879 SCF= 3 Eeigen=-2645.1429805601742 (Hartree) NormRD=11287.5807751774009 SCF= 4 Eeigen=-2672.1728982850973 (Hartree) NormRD=2683.3934129152021 SCF= 5 Eeigen=-2357.5257570734921 (Hartree) NormRD=320.2597114624503 SCF= 6 Eeigen=-2313.0393754065667 (Hartree) NormRD= 26.2983873548299 SCF= 7 Eeigen=-2274.6787691374279 (Hartree) NormRD= 0.9913768253655 SCF= 8 Eeigen=-2291.8598211690755 (Hartree) NormRD= 0.1429676859649 SCF= 9 Eeigen=-2279.9331192943591 (Hartree) NormRD= 0.0313972175155 SCF= 10 Eeigen=-2287.6881151469920 (Hartree) NormRD= 0.0144559989648 SCF= 11 Eeigen=-2282.3932330893017 (Hartree) NormRD= 0.0062892022527 SCF= 12 Eeigen=-2285.9723266783967 (Hartree) NormRD= 0.0029129681029 SCF= 13 Eeigen=-2283.5295740108168 (Hartree) NormRD= 0.0013437649541 SCF= 14 Eeigen=-2285.1904764846522 (Hartree) NormRD= 0.0006237467420 SCF= 15 Eeigen=-2284.0572975931468 (Hartree) NormRD= 0.0002894687795 SCF= 16 Eeigen=-2284.8288213357905 (Hartree) NormRD= 0.0001342216932 SCF= 17 Eeigen=-2284.3031052856227 (Hartree) NormRD= 0.0000621473899 SCF= 18 Eeigen=-2284.6607285286655 (Hartree) NormRD= 0.0000287338802 SCF= 19 Eeigen=-2284.4174024601139 (Hartree) NormRD= 0.0000132705601 SCF= 20 Eeigen=-2284.5828717774384 (Hartree) NormRD= 0.0000061119438 SCF= 21 Eeigen=-2284.4704521049762 (Hartree) NormRD= 0.0000028454906 SCF= 22 Eeigen=-2284.5472110013343 (Hartree) NormRD= 0.0000013318102 SCF= 23 Eeigen=-2284.4948237368749 (Hartree) NormRD= 0.0000006204487 SCF= 24 Eeigen=-2284.5305708303631 (Hartree) NormRD= 0.0000002598392 SCF= 25 Eeigen=-2284.5073645927823 (Hartree) NormRD= 0.0000001018247 SCF= 26 Eeigen=-2284.5222211123096 (Hartree) NormRD= 0.0000000476332 SCF= 27 Eeigen=-2284.5120019840251 (Hartree) NormRD= 0.0000000234715 SCF= 28 Eeigen=-2284.5189979529005 (Hartree) NormRD= 0.0000000116034 SCF= 29 Eeigen=-2284.5140423597468 (Hartree) NormRD= 0.0000000055367 SCF= 30 Eeigen=-2284.5174466937933 (Hartree) NormRD= 0.0000000026085 SCF= 31 Eeigen=-2284.5151259491890 (Hartree) NormRD= 0.0000000012177 SCF= 32 Eeigen=-2284.5167100478702 (Hartree) NormRD= 0.0000000005674 SCF= 33 Eeigen=-2284.5156294059639 (Hartree) NormRD= 0.0000000002641 SCF= 34 Eeigen=-2284.5160476778833 (Hartree) NormRD= 0.0000000000005 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8161761027291 n= 2 l= 0 -96.5631351432304 n= 2 l= 1 -86.3383969812198 n= 3 l= 0 -16.0981945058684 n= 3 l= 1 -12.7782202563616 n= 3 l= 2 -7.2282151197856 n= 4 l= 0 -2.1579123767036 n= 4 l= 1 -1.2879715600271 n= 4 l= 2 -0.1097445546335 n= 5 l= 0 -0.1031468867064 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2284.5160476778833 Ekin = 3931.7683509951962 EHart = 1569.9243970490145 Exc = -114.7025206163877 Eec = -9204.0929684629082 Etot = Ekin + EHart + Exc + Eec Etot = -3817.1027410350853 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.15536616503934 l mu 0 1 -0.10460164140672 l mu 0 2 0.56231699710070 l mu 0 3 1.61500097284482 l mu 0 4 3.02254720221156 l mu 1 0 -1.28483014220153 l mu 1 1 0.06970514258784 l mu 1 2 0.77415491087533 l mu 1 3 1.87141817734950 l mu 1 4 3.31614087052358 l mu 2 0 -0.10765690601054 l mu 2 1 0.39540908133536 l mu 2 2 1.20634071235844 l mu 2 3 2.35834537695110 l mu 2 4 3.83213787826842 l mu 3 0 0.45458882471669 l mu 3 1 1.04961053754062 l mu 3 2 1.87918671106054 l mu 3 3 3.02140822963683 l mu 3 4 4.49148242018914 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5