*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr7.0 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 2.197 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 7.00000 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=-2106.8209993187484 (Hartree) NormRD=6646.7895485713379 SCF= 2 Eeigen=-1963.9447020066962 (Hartree) NormRD=6698.5459722286150 SCF= 3 Eeigen=-1964.0360857135377 (Hartree) NormRD=6684.5604943759554 SCF= 4 Eeigen=-1950.3324835385347 (Hartree) NormRD=1556.1624833225014 SCF= 5 Eeigen=-1606.3707644789940 (Hartree) NormRD=251.2702211862490 SCF= 6 Eeigen=-1680.9393292387292 (Hartree) NormRD= 20.9989375141212 SCF= 7 Eeigen=-1618.9126599446565 (Hartree) NormRD= 2.0932022712836 SCF= 8 Eeigen=-1645.4082132802489 (Hartree) NormRD= 0.3970265209283 SCF= 9 Eeigen=-1630.3193060703688 (Hartree) NormRD= 0.0749719550410 SCF= 10 Eeigen=-1637.7664164185380 (Hartree) NormRD= 0.0204298673444 SCF= 11 Eeigen=-1633.7141784302867 (Hartree) NormRD= 0.0051749526479 SCF= 12 Eeigen=-1635.7978843551898 (Hartree) NormRD= 0.0014563301524 SCF= 13 Eeigen=-1634.6893863817158 (Hartree) NormRD= 0.0003938093241 SCF= 14 Eeigen=-1635.2676914937645 (Hartree) NormRD= 0.0001095958847 SCF= 15 Eeigen=-1634.9626162099389 (Hartree) NormRD= 0.0000299518937 SCF= 16 Eeigen=-1635.1222415994209 (Hartree) NormRD= 0.0000082475583 SCF= 17 Eeigen=-1635.0385568894717 (Hartree) NormRD= 0.0000022736544 SCF= 18 Eeigen=-1635.0825007412036 (Hartree) NormRD= 0.0000006327301 SCF= 19 Eeigen=-1635.0593099869823 (Hartree) NormRD= 0.0000002004344 SCF= 20 Eeigen=-1635.0728121873883 (Hartree) NormRD= 0.0000000610269 SCF= 21 Eeigen=-1635.0654378856445 (Hartree) NormRD= 0.0000000139957 SCF= 22 Eeigen=-1635.0687271640654 (Hartree) NormRD= 0.0000000033041 SCF= 23 Eeigen=-1635.0669968919713 (Hartree) NormRD= 0.0000000009969 SCF= 24 Eeigen=-1635.0679079873519 (Hartree) NormRD= 0.0000000010315 SCF= 25 Eeigen=-1635.0674684788530 (Hartree) NormRD= 0.0000000001162 SCF= 26 Eeigen=-1635.0673529438343 (Hartree) NormRD= 0.0000000000299 SCF= 27 Eeigen=-1635.0673497084786 (Hartree) NormRD= 0.0000000000272 SCF= 28 Eeigen=-1635.0673496200379 (Hartree) NormRD= 0.0000000000272 SCF= 29 Eeigen=-1635.0673495484020 (Hartree) NormRD= 0.0000000000271 SCF= 30 Eeigen=-1635.0673494769135 (Hartree) NormRD= 0.0000000000270 SCF= 31 Eeigen=-1635.0673494055698 (Hartree) NormRD= 0.0000000000270 SCF= 32 Eeigen=-1635.0673493343725 (Hartree) NormRD= 0.0000000000269 SCF= 33 Eeigen=-1635.0673492633221 (Hartree) NormRD= 0.0000000000269 SCF= 34 Eeigen=-1635.0673491924247 (Hartree) NormRD= 0.0000000000268 SCF= 35 Eeigen=-1635.0673491216596 (Hartree) NormRD= 0.0000000000268 SCF= 36 Eeigen=-1635.0673490510449 (Hartree) NormRD= 0.0000000000267 SCF= 37 Eeigen=-1635.0673489805670 (Hartree) NormRD= 0.0000000000266 SCF= 38 Eeigen=-1635.0673489102585 (Hartree) NormRD= 0.0000000000266 SCF= 39 Eeigen=-1635.0673488400744 (Hartree) NormRD= 0.0000000000265 SCF= 40 Eeigen=-1635.0673487700399 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -519.3688574372343 n= 2 l= 0 -68.4263285016332 n= 2 l= 1 -60.5767104175218 n= 3 l= 0 -9.6594440133860 n= 3 l= 1 -7.1791500114741 n= 3 l= 2 -2.9860262051662 n= 4 l= 0 -0.8483579484309 n= 4 l= 1 -0.3443247238390 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1635.0673487700399 Ekin = 2851.6031166595126 EHart = 1183.7304287040192 Exc = -93.1354302879640 Eec = -6730.7247104169091 Etot = Ekin + EHart + Exc + Eec Etot = -2788.5265953413414 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.84681554694837 l mu 0 1 0.06410499909658 l mu 0 2 0.58367372985821 l mu 0 3 1.38674060161079 l mu 0 4 2.43575853475635 l mu 1 0 -0.34231166501289 l mu 1 1 0.18972038667908 l mu 1 2 0.75730135763443 l mu 1 3 1.59382958251417 l mu 1 4 2.67179510110958 l mu 2 0 0.16314503642227 l mu 2 1 0.51454266834395 l mu 2 2 1.11884931720194 l mu 2 3 1.93261830187611 l mu 2 4 2.90912114239046 l mu 3 0 0.40632573741706 l mu 3 1 0.91632474130093 l mu 3 2 1.60407674591186 l mu 3 3 2.48776009472293 l mu 3 4 3.58447123983448 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5