*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 94 max.ocupied.N 7 total.electron 94.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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=-26217.9045064364327 (Hartree) NormRD=541826.0570841394365 SCF= 2 Eeigen=-21009.9409903893065 (Hartree) NormRD=537321.4242551487405 SCF= 3 Eeigen=-19475.6294226584287 (Hartree) NormRD=378620.6337132098852 SCF= 4 Eeigen=-19193.9606581292974 (Hartree) NormRD=176626.8080753107206 SCF= 5 Eeigen=-18754.8790448969230 (Hartree) NormRD=83314.8740224607754 SCF= 6 Eeigen=-18601.9748653812239 (Hartree) NormRD=39090.9425154830315 SCF= 7 Eeigen=-18511.4212436746275 (Hartree) NormRD=18477.2514136380487 SCF= 8 Eeigen=-18467.2505431070822 (Hartree) NormRD=8771.0124790796526 SCF= 9 Eeigen=-18452.5249606753132 (Hartree) NormRD=4177.4114031039117 SCF= 10 Eeigen=-18453.1889366283758 (Hartree) NormRD=1995.7313565342886 SCF= 11 Eeigen=-18459.5702562317310 (Hartree) NormRD=956.1981911697918 SCF= 12 Eeigen=-18466.2945146068378 (Hartree) NormRD=459.3662972678487 SCF= 13 Eeigen=-18471.3070643392894 (Hartree) NormRD=221.2036349608399 SCF= 14 Eeigen=-18474.4791971315972 (Hartree) NormRD=106.7351875007948 SCF= 15 Eeigen=-18476.3382324195300 (Hartree) NormRD= 51.5916881684446 SCF= 16 Eeigen=-18477.3966851196637 (Hartree) NormRD= 24.9726502122529 SCF= 17 Eeigen=-18477.9950560017896 (Hartree) NormRD= 12.1024687879648 SCF= 18 Eeigen=-18478.3347751279216 (Hartree) NormRD= 5.8711647464570 SCF= 19 Eeigen=-18478.5292851601480 (Hartree) NormRD= 2.8509510819530 SCF= 20 Eeigen=-18478.6417343580688 (Hartree) NormRD= 1.3852583522825 SCF= 21 Eeigen=-18478.7069647855860 (Hartree) NormRD= 0.6735033054586 SCF= 22 Eeigen=-18478.7452918429080 (Hartree) NormRD= 0.3276333732426 SCF= 23 Eeigen=-18478.7683800242521 (Hartree) NormRD= 0.1594463211626 SCF= 24 Eeigen=-18478.7819093338294 (Hartree) NormRD= 0.0776248960402 SCF= 25 Eeigen=-18478.7898378356149 (Hartree) NormRD= 0.0378025005074 SCF= 26 Eeigen=-18478.7944432019758 (Hartree) NormRD= 0.0184140558919 SCF= 27 Eeigen=-18478.7970817925489 (Hartree) NormRD= 0.0089715338278 SCF= 28 Eeigen=-18478.7985706854161 (Hartree) NormRD= 0.0043717413974 SCF= 29 Eeigen=-18478.7993916358646 (Hartree) NormRD= 0.0021305767999 SCF= 30 Eeigen=-18478.7998206891098 (Hartree) NormRD= 0.0010384394608 SCF= 31 Eeigen=-18478.8000373267023 (Hartree) NormRD= 0.0005061682272 SCF= 32 Eeigen=-18478.8001361630486 (Hartree) NormRD= 0.0002467335473 SCF= 33 Eeigen=-18478.8001685359122 (Hartree) NormRD= 0.0001202741320 SCF= 34 Eeigen=-18478.8001757372003 (Hartree) NormRD= 0.0000586300248 SCF= 35 Eeigen=-18478.8001705303177 (Hartree) NormRD= 0.0000285802037 SCF= 36 Eeigen=-18478.8001613938213 (Hartree) NormRD= 0.0000139316543 SCF= 37 Eeigen=-18478.8001524026695 (Hartree) NormRD= 0.0000067909078 SCF= 38 Eeigen=-18478.8001451628443 (Hartree) NormRD= 0.0000033100692 SCF= 39 Eeigen=-18478.8001400379217 (Hartree) NormRD= 0.0000016133458 SCF= 40 Eeigen=-18478.8001368298792 (Hartree) NormRD= 0.0000007863151 SCF= 41 Eeigen=-18478.8001351399580 (Hartree) NormRD= 0.0000003832151 SCF= 42 Eeigen=-18478.8001345468874 (Hartree) NormRD= 0.0000001867514 SCF= 43 Eeigen=-18478.8001346830824 (Hartree) NormRD= 0.0000000910038 SCF= 44 Eeigen=-18478.8001352606807 (Hartree) NormRD= 0.0000000443434 SCF= 45 Eeigen=-18478.8001360682174 (Hartree) NormRD= 0.0000000216058 SCF= 46 Eeigen=-18478.8001369616068 (Hartree) NormRD= 0.0000000105265 SCF= 47 Eeigen=-18478.8001378482986 (Hartree) NormRD= 0.0000000051283 SCF= 48 Eeigen=-18478.8001386733486 (Hartree) NormRD= 0.0000000024982 SCF= 49 Eeigen=-18478.8001394089333 (Hartree) NormRD= 0.0000000012169 SCF= 50 Eeigen=-18478.8001400449612 (Hartree) NormRD= 0.0000000005927 SCF= 51 Eeigen=-18478.8001405821487 (Hartree) NormRD= 0.0000000002887 SCF= 52 Eeigen=-18478.8001408461678 (Hartree) NormRD= 0.0000000001946 SCF= 53 Eeigen=-18478.8001409139542 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-18478.8001409267745 (Hartree) NormRD= 0.0000000001715 SCF= 55 Eeigen=-18478.8001409290591 (Hartree) NormRD= 0.0000000001709 SCF= 56 Eeigen=-18478.8001409303542 (Hartree) NormRD= 0.0000000001705 SCF= 57 Eeigen=-18478.8001409315075 (Hartree) NormRD= 0.0000000001702 SCF= 58 Eeigen=-18478.8001409329336 (Hartree) NormRD= 0.0000000001698 SCF= 59 Eeigen=-18478.8001409341559 (Hartree) NormRD= 0.0000000001695 SCF= 60 Eeigen=-18478.8001409353201 (Hartree) NormRD= 0.0000000001691 SCF= 61 Eeigen=-18478.8001409367462 (Hartree) NormRD= 0.0000000001688 SCF= 62 Eeigen=-18478.8001409379322 (Hartree) NormRD= 0.0000000001685 SCF= 63 Eeigen=-18478.8001409391909 (Hartree) NormRD= 0.0000000001681 SCF= 64 Eeigen=-18478.8001409404751 (Hartree) NormRD= 0.0000000001678 SCF= 65 Eeigen=-18478.8001409417884 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.6591405043273 n= 2 l= 0 -829.1120274846533 n= 2 l= 1 -697.9368678309254 n= 3 l= 0 -210.9966155539902 n= 3 l= 1 -174.3857852018147 n= 3 l= 2 -139.7019926441919 n= 4 l= 0 -54.2857052399600 n= 4 l= 1 -42.1716957411383 n= 4 l= 2 -29.0799636732313 n= 4 l= 3 -15.2755186680066 n= 5 l= 0 -12.0812546415009 n= 5 l= 1 -8.2294368171956 n= 5 l= 2 -3.9229114395336 n= 5 l= 3 -0.0796297405650 n= 6 l= 0 -1.7471576024167 n= 6 l= 1 -0.8371587289191 n= 7 l= 0 -0.1434778015436 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18478.8001409417884 Ekin = 34239.9191807380994 EHart = 10996.2368642862239 Exc = -476.7830250560560 Eec = -74077.9568080678437 Etot = Ekin + EHart + Exc + Eec Etot = -29318.5837880995750 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.74589476059455 l mu 0 1 -0.14516887348799 l mu 0 2 0.06562196827230 l mu 0 3 0.32701616379868 l mu 0 4 0.70195829266772 l mu 1 0 -0.83552499476838 l mu 1 1 -0.03128808078370 l mu 1 2 0.15477354131016 l mu 1 3 0.44776270284136 l mu 1 4 0.84962739966037 l mu 2 0 -0.05648349988525 l mu 2 1 0.09966686991483 l mu 2 2 0.32979132646699 l mu 2 3 0.66593970730247 l mu 2 4 1.10138448855753 l mu 3 0 -0.07609658740686 l mu 3 1 0.13054936128129 l mu 3 2 0.33712459780021 l mu 3 3 0.63559410126217 l mu 3 4 1.02539442260230 l mu 4 0 0.22048014283194 l mu 4 1 0.47307227977713 l mu 4 2 0.80516361733594 l mu 4 3 1.21256638058941 l mu 4 4 1.69815977460335 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5