*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb6.5 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 2.140 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 6.50000 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=-3071.0692723751586 (Hartree) NormRD=12400.0133551064300 SCF= 2 Eeigen=-2646.9766481405263 (Hartree) NormRD=11747.2818921015223 SCF= 3 Eeigen=-2645.1601117280725 (Hartree) NormRD=11286.5764515442916 SCF= 4 Eeigen=-2672.1406249985521 (Hartree) NormRD=2682.7486498606095 SCF= 5 Eeigen=-2357.6535099106136 (Hartree) NormRD=320.1913355272507 SCF= 6 Eeigen=-2313.5183436733801 (Hartree) NormRD= 26.2783948795241 SCF= 7 Eeigen=-2275.3191236432572 (Hartree) NormRD= 0.9924882941129 SCF= 8 Eeigen=-2293.2914991156395 (Hartree) NormRD= 0.1489536518045 SCF= 9 Eeigen=-2280.5448268824753 (Hartree) NormRD= 0.0357237215258 SCF= 10 Eeigen=-2289.2071212620658 (Hartree) NormRD= 0.0177571354302 SCF= 11 Eeigen=-2283.0385339716872 (Hartree) NormRD= 0.0084426566380 SCF= 12 Eeigen=-2287.3902986781859 (Hartree) NormRD= 0.0042581180353 SCF= 13 Eeigen=-2284.2854154693669 (Hartree) NormRD= 0.0021436204211 SCF= 14 Eeigen=-2286.4892680798544 (Hartree) NormRD= 0.0010852056727 SCF= 15 Eeigen=-2284.9177207216208 (Hartree) NormRD= 0.0005494993540 SCF= 16 Eeigen=-2286.0349702464400 (Hartree) NormRD= 0.0002784437462 SCF= 17 Eeigen=-2285.2388854224059 (Hartree) NormRD= 0.0001413735345 SCF= 18 Eeigen=-2285.8057565095955 (Hartree) NormRD= 0.0000717962753 SCF= 19 Eeigen=-2285.4017687676915 (Hartree) NormRD= 0.0000364269411 SCF= 20 Eeigen=-2285.6893945531765 (Hartree) NormRD= 0.0000184701052 SCF= 21 Eeigen=-2285.4845663399010 (Hartree) NormRD= 0.0000093581274 SCF= 22 Eeigen=-2285.6303127685633 (Hartree) NormRD= 0.0000047363891 SCF= 23 Eeigen=-2285.5266384886399 (Hartree) NormRD= 0.0000023938338 SCF= 24 Eeigen=-2285.6003145013501 (Hartree) NormRD= 0.0000012073919 SCF= 25 Eeigen=-2285.5480138056355 (Hartree) NormRD= 0.0000006072137 SCF= 26 Eeigen=-2285.5850731467253 (Hartree) NormRD= 0.0000002736427 SCF= 27 Eeigen=-2285.5601603152495 (Hartree) NormRD= 0.0000001333009 SCF= 28 Eeigen=-2285.5777733990903 (Hartree) NormRD= 0.0000000781274 SCF= 29 Eeigen=-2285.5644586415456 (Hartree) NormRD= 0.0000000408953 SCF= 30 Eeigen=-2285.5738979167259 (Hartree) NormRD= 0.0000000232048 SCF= 31 Eeigen=-2285.5668746046990 (Hartree) NormRD= 0.0000000113890 SCF= 32 Eeigen=-2285.5718173609935 (Hartree) NormRD= 0.0000000054993 SCF= 33 Eeigen=-2285.5683109653642 (Hartree) NormRD= 0.0000000027597 SCF= 34 Eeigen=-2285.5708007581575 (Hartree) NormRD= 0.0000000013895 SCF= 35 Eeigen=-2285.5690266454612 (Hartree) NormRD= 0.0000000007039 SCF= 36 Eeigen=-2285.5702907733948 (Hartree) NormRD= 0.0000000003589 SCF= 37 Eeigen=-2285.5696506243894 (Hartree) NormRD= 0.0000000000155 SCF= 38 Eeigen=-2285.5696977633720 (Hartree) NormRD= 0.0000000000050 SCF= 39 Eeigen=-2285.5696981764554 (Hartree) NormRD= 0.0000000000110 SCF= 40 Eeigen=-2285.5696980718249 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -689.8454458631354 n= 2 l= 0 -96.5901441373106 n= 2 l= 1 -86.3653051000476 n= 3 l= 0 -16.1243639137257 n= 3 l= 1 -12.8045320630568 n= 3 l= 2 -7.2542675636318 n= 4 l= 0 -2.1821903178731 n= 4 l= 1 -1.3116438745931 n= 4 l= 2 -0.1312171541509 n= 5 l= 0 -0.1300981413894 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2285.5696980718249 Ekin = 3931.5875004072659 EHart = 1568.9160734606994 Exc = -114.6714308627840 Eec = -9202.9894209356935 Etot = Ekin + EHart + Exc + Eec Etot = -3817.1572779305120 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.17962795203656 l mu 0 1 -0.13144347224404 l mu 0 2 0.42143984318082 l mu 0 3 1.29073307420345 l mu 0 4 2.46774189996372 l mu 1 0 -1.30847513956543 l mu 1 1 0.02902778162137 l mu 1 2 0.60496175970174 l mu 1 3 1.51496027369436 l mu 1 4 2.72504473206453 l mu 2 0 -0.12916937897848 l mu 2 1 0.31075435360920 l mu 2 2 0.98468140518830 l mu 2 3 1.95029727144885 l mu 2 4 3.19172658148693 l mu 3 0 0.38559531726480 l mu 3 1 0.90078636921081 l mu 3 2 1.60637177462633 l mu 3 3 2.56726067173403 l mu 3 4 3.80247866740282 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5