*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8049.8643706084349 (Hartree) NormRD=91685.7342960140813 SCF= 2 Eeigen=-7879.8636342070768 (Hartree) NormRD=89421.6345900435699 SCF= 3 Eeigen=-7868.6440766748392 (Hartree) NormRD=81908.2585036261298 SCF= 4 Eeigen=-7749.8400349438298 (Hartree) NormRD=27553.4356716203765 SCF= 5 Eeigen=-7597.8581162339806 (Hartree) NormRD=8551.3820066382650 SCF= 6 Eeigen=-7292.6732479797574 (Hartree) NormRD=2915.2558401854803 SCF= 7 Eeigen=-7210.5523876229081 (Hartree) NormRD=994.2610737881218 SCF= 8 Eeigen=-7207.2737240706419 (Hartree) NormRD=340.2371151040196 SCF= 9 Eeigen=-7208.6979112148583 (Hartree) NormRD=117.5846639728943 SCF= 10 Eeigen=-7208.0472232278489 (Hartree) NormRD= 40.9799086710571 SCF= 11 Eeigen=-7207.7484364417396 (Hartree) NormRD= 14.3634750590536 SCF= 12 Eeigen=-7207.2406206563555 (Hartree) NormRD= 5.0555953536150 SCF= 13 Eeigen=-7207.0119254179117 (Hartree) NormRD= 1.7845319557034 SCF= 14 Eeigen=-7206.7957240907263 (Hartree) NormRD= 0.6313012848579 SCF= 15 Eeigen=-7206.7022160487659 (Hartree) NormRD= 0.2237062471345 SCF= 16 Eeigen=-7206.6235649372029 (Hartree) NormRD= 0.0793724816508 SCF= 17 Eeigen=-7206.5901145049547 (Hartree) NormRD= 0.0281906252816 SCF= 18 Eeigen=-7206.5630683095214 (Hartree) NormRD= 0.0100199243686 SCF= 19 Eeigen=-7206.5517666233845 (Hartree) NormRD= 0.0035637140604 SCF= 20 Eeigen=-7206.5428384429415 (Hartree) NormRD= 0.0012680332601 SCF= 21 Eeigen=-7206.5392283912079 (Hartree) NormRD= 0.0004513742257 SCF= 22 Eeigen=-7206.5363911365421 (Hartree) NormRD= 0.0001607115542 SCF= 23 Eeigen=-7206.5353074151471 (Hartree) NormRD= 0.0000572364428 SCF= 24 Eeigen=-7206.5344486689391 (Hartree) NormRD= 0.0000203867328 SCF= 25 Eeigen=-7206.5341442789831 (Hartree) NormRD= 0.0000072626791 SCF= 26 Eeigen=-7206.5339053056359 (Hartree) NormRD= 0.0000025873921 SCF= 27 Eeigen=-7206.5338343837238 (Hartree) NormRD= 0.0000009218816 SCF= 28 Eeigen=-7206.5337748896336 (Hartree) NormRD= 0.0000003284619 SCF= 29 Eeigen=-7206.5337715597234 (Hartree) NormRD= 0.0000001170379 SCF= 30 Eeigen=-7206.5337578842609 (Hartree) NormRD= 0.0000000416996 SCF= 31 Eeigen=-7206.5337550168433 (Hartree) NormRD= 0.0000000148577 SCF= 32 Eeigen=-7206.5337575095200 (Hartree) NormRD= 0.0000000052939 SCF= 33 Eeigen=-7206.5337589866513 (Hartree) NormRD= 0.0000000018862 SCF= 34 Eeigen=-7206.5337613869151 (Hartree) NormRD= 0.0000000006720 SCF= 35 Eeigen=-7206.5337628788502 (Hartree) NormRD= 0.0000000002394 SCF= 36 Eeigen=-7206.5337638468527 (Hartree) NormRD= 0.0000000001273 SCF= 37 Eeigen=-7206.5337640205471 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-7206.5337640417119 (Hartree) NormRD= 0.0000000001095 SCF= 39 Eeigen=-7206.5337640442649 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7206.5337640468442 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7206.5337640494172 (Hartree) NormRD= 0.0000000001088 SCF= 42 Eeigen=-7206.5337640519629 (Hartree) NormRD= 0.0000000001086 SCF= 43 Eeigen=-7206.5337640545313 (Hartree) NormRD= 0.0000000001084 SCF= 44 Eeigen=-7206.5337640570888 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7206.5337640596554 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1896.8226261093055 n= 2 l= 0 -314.7565665252113 n= 2 l= 1 -280.6185752167041 n= 3 l= 0 -69.7912352154760 n= 3 l= 1 -59.2949044540875 n= 3 l= 2 -45.0368696020631 n= 4 l= 0 -13.7882885368118 n= 4 l= 1 -10.3268185646022 n= 4 l= 2 -5.4174656297026 n= 4 l= 3 -0.1022796086011 n= 5 l= 0 -1.7406767442496 n= 5 l= 1 -0.9249752869758 n= 6 l= 0 -0.1397339341310 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7206.5337640596554 Ekin = 12604.6517906588688 EHart = 4569.1396776992333 Exc = -248.7521482942401 Eec = -28619.3706668743434 Etot = Ekin + EHart + Exc + Eec Etot = -11694.3313468104807 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.73923122354016 l mu 0 1 -0.14129990952506 l mu 0 2 0.06408798810235 l mu 0 3 0.32041205728310 l mu 0 4 0.68791777481443 l mu 1 0 -0.92308726127951 l mu 1 1 -0.03835888925367 l mu 1 2 0.14167888789451 l mu 1 3 0.42328878936997 l mu 1 4 0.81176404069330 l mu 2 0 -0.05274299258023 l mu 2 1 0.09318438147734 l mu 2 2 0.31170033528875 l mu 2 3 0.63348052778557 l mu 2 4 1.05325701064358 l mu 3 0 -0.08772158986114 l mu 3 1 0.13035088140551 l mu 3 2 0.33450301704305 l mu 3 3 0.62856128670262 l mu 3 4 1.01411060365063 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5