*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 77 max.ocupied.N 6 total.electron 77.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -4.30000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-14088.0707044991977 (Hartree) NormRD=198247.5565739770827 SCF= 2 Eeigen=-12036.8406020470611 (Hartree) NormRD=200069.3101791338704 SCF= 3 Eeigen=-11868.8980788692752 (Hartree) NormRD=189647.5667233019194 SCF= 4 Eeigen=-11881.2267156626440 (Hartree) NormRD=182137.4267785128905 SCF= 5 Eeigen=-12154.7113443686358 (Hartree) NormRD=85773.1110665021552 SCF= 6 Eeigen=-11768.4953518526127 (Hartree) NormRD=37561.5107787602901 SCF= 7 Eeigen=-11272.8807253882696 (Hartree) NormRD=18050.9181475676414 SCF= 8 Eeigen=-11041.7409280335469 (Hartree) NormRD=8483.9979278450792 SCF= 9 Eeigen=-10935.2556333209359 (Hartree) NormRD=3992.9555726161575 SCF= 10 Eeigen=-10894.2794536412803 (Hartree) NormRD=1883.5472586942478 SCF= 11 Eeigen=-10882.4933615250047 (Hartree) NormRD=891.1626590856974 SCF= 12 Eeigen=-10881.4381185374186 (Hartree) NormRD=423.0692291921944 SCF= 13 Eeigen=-10883.3836728852093 (Hartree) NormRD=201.5340409862662 SCF= 14 Eeigen=-10885.5778901187223 (Hartree) NormRD= 96.3116915715133 SCF= 15 Eeigen=-10887.2450177891751 (Hartree) NormRD= 46.1606856856521 SCF= 16 Eeigen=-10888.3214118978885 (Hartree) NormRD= 22.1803098372009 SCF= 17 Eeigen=-10888.9478512437399 (Hartree) NormRD= 10.6819005279994 SCF= 18 Eeigen=-10889.2812584608346 (Hartree) NormRD= 5.1540859999965 SCF= 19 Eeigen=-10889.4406074918134 (Hartree) NormRD= 2.4909690872403 SCF= 20 Eeigen=-10889.5022597904172 (Hartree) NormRD= 1.2055895224627 SCF= 21 Eeigen=-10889.5134445099065 (Hartree) NormRD= 0.5842855403884 SCF= 22 Eeigen=-10889.5009760189387 (Hartree) NormRD= 0.2834108117652 SCF= 23 Eeigen=-10889.4792490439340 (Hartree) NormRD= 0.1375876257248 SCF= 24 Eeigen=-10889.4558417647368 (Hartree) NormRD= 0.0668426898888 SCF= 25 Eeigen=-10889.4342847939133 (Hartree) NormRD= 0.0324928822661 SCF= 26 Eeigen=-10889.4159498954523 (Hartree) NormRD= 0.0158029481437 SCF= 27 Eeigen=-10889.4010799540029 (Hartree) NormRD= 0.0076889278792 SCF= 28 Eeigen=-10889.3893976830350 (Hartree) NormRD= 0.0037423046088 SCF= 29 Eeigen=-10889.3804260316647 (Hartree) NormRD= 0.0018219268065 SCF= 30 Eeigen=-10889.3736524561355 (Hartree) NormRD= 0.0008871930585 SCF= 31 Eeigen=-10889.3686056544157 (Hartree) NormRD= 0.0004320971028 SCF= 32 Eeigen=-10889.3648849571400 (Hartree) NormRD= 0.0002104768149 SCF= 33 Eeigen=-10889.3621654947510 (Hartree) NormRD= 0.0001025352457 SCF= 34 Eeigen=-10889.3601920661586 (Hartree) NormRD= 0.0000499547358 SCF= 35 Eeigen=-10889.3587686830961 (Hartree) NormRD= 0.0000243391385 SCF= 36 Eeigen=-10889.3577473644164 (Hartree) NormRD= 0.0000118590762 SCF= 37 Eeigen=-10889.3570178414757 (Hartree) NormRD= 0.0000057783936 SCF= 38 Eeigen=-10889.3564988061971 (Hartree) NormRD= 0.0000028155845 SCF= 39 Eeigen=-10889.3561308207445 (Hartree) NormRD= 0.0000013719265 SCF= 40 Eeigen=-10889.3558707431985 (Hartree) NormRD= 0.0000006684829 SCF= 41 Eeigen=-10889.3556874497954 (Hartree) NormRD= 0.0000003257197 SCF= 42 Eeigen=-10889.3555586030634 (Hartree) NormRD= 0.0000001587047 SCF= 43 Eeigen=-10889.3554682423019 (Hartree) NormRD= 0.0000000773260 SCF= 44 Eeigen=-10889.3554050105467 (Hartree) NormRD= 0.0000000376747 SCF= 45 Eeigen=-10889.3553608517832 (Hartree) NormRD= 0.0000000183553 SCF= 46 Eeigen=-10889.3553300719395 (Hartree) NormRD= 0.0000000089426 SCF= 47 Eeigen=-10889.3553086558550 (Hartree) NormRD= 0.0000000043566 SCF= 48 Eeigen=-10889.3552937802760 (Hartree) NormRD= 0.0000000021224 SCF= 49 Eeigen=-10889.3552834644506 (Hartree) NormRD= 0.0000000010339 SCF= 50 Eeigen=-10889.3552763225362 (Hartree) NormRD= 0.0000000005036 SCF= 51 Eeigen=-10889.3552713853169 (Hartree) NormRD= 0.0000000002453 SCF= 52 Eeigen=-10889.3552696688057 (Hartree) NormRD= 0.0000000001764 SCF= 53 Eeigen=-10889.3552693139954 (Hartree) NormRD= 0.0000000001634 SCF= 54 Eeigen=-10889.3552692535886 (Hartree) NormRD= 0.0000000001613 SCF= 55 Eeigen=-10889.3552692438152 (Hartree) NormRD= 0.0000000001609 SCF= 56 Eeigen=-10889.3552692346657 (Hartree) NormRD= 0.0000000001606 SCF= 57 Eeigen=-10889.3552692256671 (Hartree) NormRD= 0.0000000001603 SCF= 58 Eeigen=-10889.3552692163885 (Hartree) NormRD= 0.0000000001600 SCF= 59 Eeigen=-10889.3552692072935 (Hartree) NormRD= 0.0000000001597 SCF= 60 Eeigen=-10889.3552691982004 (Hartree) NormRD= 0.0000000001593 SCF= 61 Eeigen=-10889.3552691891291 (Hartree) NormRD= 0.0000000001590 SCF= 62 Eeigen=-10889.3552691800196 (Hartree) NormRD= 0.0000000001587 SCF= 63 Eeigen=-10889.3552691709665 (Hartree) NormRD= 0.0000000001584 SCF= 64 Eeigen=-10889.3552691618806 (Hartree) NormRD= 0.0000000001581 SCF= 65 Eeigen=-10889.3552691528312 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2752.7016904896209 n= 2 l= 0 -482.7823184949254 n= 2 l= 1 -424.9821074746681 n= 3 l= 0 -112.9377311332877 n= 3 l= 1 -95.7709613476175 n= 3 l= 2 -74.9659661330811 n= 4 l= 0 -24.0038655503978 n= 4 l= 1 -18.2838791697809 n= 4 l= 2 -10.7163767160972 n= 4 l= 3 -2.2712712684108 n= 5 l= 0 -3.5386961879517 n= 5 l= 1 -2.0302097805136 n= 5 l= 2 -0.2754940624616 n= 6 l= 0 -0.2370170591086 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10889.3552691528312 Ekin = 19528.4553635576194 EHart = 6947.2402563387313 Exc = -336.3195011465072 Eec = -43865.8243786351304 Etot = Ekin + EHart + Exc + Eec Etot = -17726.4482598852883 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.53740947528435 l mu 0 1 -0.27407588027038 l mu 0 2 0.03468086150846 l mu 0 3 0.24792400223573 l mu 0 4 0.57466752391115 l mu 1 0 -2.02794390737638 l mu 1 1 -0.05090289157958 l mu 1 2 0.11692420587570 l mu 1 3 0.36715653386697 l mu 1 4 0.72563210611908 l mu 2 0 -0.27327335287547 l mu 2 1 0.08717899257067 l mu 2 2 0.27528202449586 l mu 2 3 0.57232588671916 l mu 2 4 0.96923908792202 l mu 3 0 0.16152779740803 l mu 3 1 0.36113587407146 l mu 3 2 0.63395563792573 l mu 3 3 0.97774584332114 l mu 3 4 1.39715033306196 l mu 4 0 0.25063770696374 l mu 4 1 0.51326830192216 l mu 4 2 0.85693544874449 l mu 4 3 1.27987418853036 l mu 4 4 1.78057776418491 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5