*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 10000 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 0.70000 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 3.70000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-2106.8318975420952 (Hartree) NormRD=6647.6021039324487 SCF= 2 Eeigen=-1963.9697783832842 (Hartree) NormRD=6698.4550704421990 SCF= 3 Eeigen=-1964.0611437335140 (Hartree) NormRD=6684.4763545854184 SCF= 4 Eeigen=-1950.3702359712706 (Hartree) NormRD=1554.7406776356715 SCF= 5 Eeigen=-1606.2977715287391 (Hartree) NormRD=250.9680364564850 SCF= 6 Eeigen=-1681.0470847554591 (Hartree) NormRD= 20.9891402349149 SCF= 7 Eeigen=-1618.8998743559389 (Hartree) NormRD= 2.0982180689556 SCF= 8 Eeigen=-1645.6491615392108 (Hartree) NormRD= 0.4007149665331 SCF= 9 Eeigen=-1630.3289910245101 (Hartree) NormRD= 0.0768622785381 SCF= 10 Eeigen=-1637.9653358364897 (Hartree) NormRD= 0.0212843275865 SCF= 11 Eeigen=-1633.7709768725670 (Hartree) NormRD= 0.0055081834342 SCF= 12 Eeigen=-1635.9502508566859 (Hartree) NormRD= 0.0015790892509 SCF= 13 Eeigen=-1634.7794661438375 (Hartree) NormRD= 0.0004356465627 SCF= 14 Eeigen=-1635.3961464567733 (Hartree) NormRD= 0.0001235957431 SCF= 15 Eeigen=-1635.0676546370225 (Hartree) NormRD= 0.0000345951701 SCF= 16 Eeigen=-1635.2414543895993 (Hartree) NormRD= 0.0000097244890 SCF= 17 Eeigen=-1635.1493565227577 (Hartree) NormRD= 0.0000026980840 SCF= 18 Eeigen=-1635.1979125526366 (Hartree) NormRD= 0.0000007596673 SCF= 19 Eeigen=-1635.1720554463805 (Hartree) NormRD= 0.0000002575921 SCF= 20 Eeigen=-1635.1876015989260 (Hartree) NormRD= 0.0000000888292 SCF= 21 Eeigen=-1635.1785807035506 (Hartree) NormRD= 0.0000000224348 SCF= 22 Eeigen=-1635.1829605964692 (Hartree) NormRD= 0.0000000061063 SCF= 23 Eeigen=-1635.1806170837860 (Hartree) NormRD= 0.0000000016856 SCF= 24 Eeigen=-1635.1817151892981 (Hartree) NormRD= 0.0000000012307 SCF= 25 Eeigen=-1635.1806652382616 (Hartree) NormRD= 0.0000000004903 SCF= 26 Eeigen=-1635.1812386801646 (Hartree) NormRD= 0.0000000001010 SCF= 27 Eeigen=-1635.1810887956972 (Hartree) NormRD= 0.0000000000058 SCF= 28 Eeigen=-1635.1810850262368 (Hartree) NormRD= 0.0000000000049 SCF= 29 Eeigen=-1635.1810849257095 (Hartree) NormRD= 0.0000000000049 SCF= 30 Eeigen=-1635.1810848254097 (Hartree) NormRD= 0.0000000000049 SCF= 31 Eeigen=-1635.1810847253275 (Hartree) NormRD= 0.0000000000049 SCF= 32 Eeigen=-1635.1810846254675 (Hartree) NormRD= 0.0000000000048 SCF= 33 Eeigen=-1635.1810845258096 (Hartree) NormRD= 0.0000000000048 SCF= 34 Eeigen=-1635.1810844263791 (Hartree) NormRD= 0.0000000000048 SCF= 35 Eeigen=-1635.1810843271799 (Hartree) NormRD= 0.0000000000048 SCF= 36 Eeigen=-1635.1810842281884 (Hartree) NormRD= 0.0000000000048 SCF= 37 Eeigen=-1635.1810841293893 (Hartree) NormRD= 0.0000000000047 SCF= 38 Eeigen=-1635.1810840308533 (Hartree) NormRD= 0.0000000000047 SCF= 39 Eeigen=-1635.1810839325012 (Hartree) NormRD= 0.0000000000047 SCF= 40 Eeigen=-1635.1810838343654 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -519.3755622737126 n= 2 l= 0 -68.4299889168726 n= 2 l= 1 -60.5802174204684 n= 3 l= 0 -9.6624283247049 n= 3 l= 1 -7.1823228120905 n= 3 l= 2 -2.9888333368618 n= 4 l= 0 -0.8507437512277 n= 4 l= 1 -0.3466770895596 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1635.1810838343654 Ekin = 2851.5774521153103 EHart = 1183.6431656405125 Exc = -93.1324558285925 Eec = -6730.6420939722575 Etot = Ekin + EHart + Exc + Eec Etot = -2788.5539320450271 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.84918570796652 l mu 0 1 0.02861461770016 l mu 0 2 0.40030585799303 l mu 0 3 0.99018472533017 l mu 0 4 1.77484210325576 l mu 1 0 -0.34465208485315 l mu 1 1 0.12774505023779 l mu 1 2 0.53751687001185 l mu 1 3 1.15684690615350 l mu 1 4 1.96471082261155 l mu 2 0 0.13357411857637 l mu 2 1 0.39352202774180 l mu 2 2 0.84526924081553 l mu 2 3 1.47177472092955 l mu 2 4 2.24071369919323 l mu 3 0 0.31918022885483 l mu 3 1 0.71484800429544 l mu 3 2 1.24838483558457 l mu 3 3 1.92583847902154 l mu 3 4 2.75960139576814 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5