*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr7.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 -7.000 grid.xmax 2.197 grid.num 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 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=-2100.2733920400406 (Hartree) NormRD=6293.0309355699337 SCF= 2 Eeigen=-1931.6100541338092 (Hartree) NormRD=6242.5305472234813 SCF= 3 Eeigen=-1928.1343794472773 (Hartree) NormRD=4766.8130949085999 SCF= 4 Eeigen=-1890.2929574937332 (Hartree) NormRD=911.0974854801442 SCF= 5 Eeigen=-1698.2870247072606 (Hartree) NormRD=123.3798761197839 SCF= 6 Eeigen=-1582.1316972697468 (Hartree) NormRD= 10.5990614922576 SCF= 7 Eeigen=-1642.4561052713975 (Hartree) NormRD= 4.2302289153878 SCF= 8 Eeigen=-1588.1797523856044 (Hartree) NormRD= 1.4225748043181 SCF= 9 Eeigen=-1625.5929436101485 (Hartree) NormRD= 0.7332902512351 SCF= 10 Eeigen=-1597.4361434732923 (Hartree) NormRD= 0.3810741718738 SCF= 11 Eeigen=-1617.6694857768566 (Hartree) NormRD= 0.2022197245509 SCF= 12 Eeigen=-1602.6495062466772 (Hartree) NormRD= 0.1078633033690 SCF= 13 Eeigen=-1613.5418145587196 (Hartree) NormRD= 0.0577377247925 SCF= 14 Eeigen=-1605.5030597913437 (Hartree) NormRD= 0.0309589280357 SCF= 15 Eeigen=-1611.3615247926855 (Hartree) NormRD= 0.0166152415881 SCF= 16 Eeigen=-1607.0511935689035 (Hartree) NormRD= 0.0089201742322 SCF= 17 Eeigen=-1610.2006993850507 (Hartree) NormRD= 0.0047886155102 SCF= 18 Eeigen=-1607.8879555460328 (Hartree) NormRD= 0.0025711144083 SCF= 19 Eeigen=-1609.5798185446315 (Hartree) NormRD= 0.0013798556232 SCF= 20 Eeigen=-1608.3388875011624 (Hartree) NormRD= 0.0007404752131 SCF= 21 Eeigen=-1609.2472938571930 (Hartree) NormRD= 0.0003983389325 SCF= 22 Eeigen=-1608.5806549940551 (Hartree) NormRD= 0.0002142531922 SCF= 23 Eeigen=-1609.0691468674056 (Hartree) NormRD= 0.0001150410016 SCF= 24 Eeigen=-1608.7110770028448 (Hartree) NormRD= 0.0000619831961 SCF= 25 Eeigen=-1608.9741109182889 (Hartree) NormRD= 0.0000334790406 SCF= 26 Eeigen=-1608.7808832369633 (Hartree) NormRD= 0.0000180642849 SCF= 27 Eeigen=-1608.9227268861712 (Hartree) NormRD= 0.0000097395750 SCF= 28 Eeigen=-1608.8186433048613 (Hartree) NormRD= 0.0000052452335 SCF= 29 Eeigen=-1608.8949431541523 (Hartree) NormRD= 0.0000028269599 SCF= 30 Eeigen=-1608.8388048898141 (Hartree) NormRD= 0.0000015261005 SCF= 31 Eeigen=-1608.8800884016152 (Hartree) NormRD= 0.0000008247050 SCF= 32 Eeigen=-1608.8497263614840 (Hartree) NormRD= 0.0000005078813 SCF= 33 Eeigen=-1608.8741889973996 (Hartree) NormRD= 0.0000002917245 SCF= 34 Eeigen=-1608.8559659162120 (Hartree) NormRD= 0.0000001581728 SCF= 35 Eeigen=-1608.8693539275118 (Hartree) NormRD= 0.0000001124615 SCF= 36 Eeigen=-1608.8579108123356 (Hartree) NormRD= 0.0000000659417 SCF= 37 Eeigen=-1608.8663378789167 (Hartree) NormRD= 0.0000000346237 SCF= 38 Eeigen=-1608.8601310260208 (Hartree) NormRD= 0.0000000186918 SCF= 39 Eeigen=-1608.8646898307309 (Hartree) NormRD= 0.0000000100737 SCF= 40 Eeigen=-1608.8613367169776 (Hartree) NormRD= 0.0000000054425 SCF= 41 Eeigen=-1608.8638026849221 (Hartree) NormRD= 0.0000000031692 SCF= 42 Eeigen=-1608.8617269632971 (Hartree) NormRD= 0.0000000018576 SCF= 43 Eeigen=-1608.8632298768050 (Hartree) NormRD= 0.0000000010524 SCF= 44 Eeigen=-1608.8621243446146 (Hartree) NormRD= 0.0000000005806 SCF= 45 Eeigen=-1608.8629361846231 (Hartree) NormRD= 0.0000000003165 SCF= 46 Eeigen=-1608.8625896350818 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -510.0975527233891 n= 2 l= 0 -66.3271889556413 n= 2 l= 1 -60.0783840538287 n= 3 l= 0 -9.3100851982107 n= 3 l= 1 -7.1112421380735 n= 3 l= 2 -3.0548096979317 n= 4 l= 0 -0.8151192005481 n= 4 l= 1 -0.3461405581290 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1608.8625896350818 Ekin = 2739.2652353347635 EHart = 1173.5718668675670 Exc = -91.8980084228473 Eec = -6573.5127417242047 Etot = Ekin + EHart + Exc + Eec Etot = -2752.5736479447214 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.81435696038236 l mu 0 1 0.06670296751828 l mu 0 2 0.58134125023029 l mu 0 3 1.35630822455264 l mu 0 4 2.33342487305757 l mu 1 0 -0.34489500175275 l mu 1 1 0.18935701487686 l mu 1 2 0.75413703957725 l mu 1 3 1.57795521958846 l mu 1 4 2.62677141683338 l mu 2 0 0.15634439853350 l mu 2 1 0.50904392716696 l mu 2 2 1.14624659026935 l mu 2 3 2.05700860763919 l mu 2 4 3.22266342724283 l mu 3 0 0.40669545549330 l mu 3 1 0.92420351696371 l mu 3 2 1.64763590922968 l mu 3 3 2.61344607658474 l mu 3 4 3.83855715439857 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5