*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< 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=-27167.8985395695345 (Hartree) NormRD=572930.5176746167708 SCF= 2 Eeigen=-21716.1341232324303 (Hartree) NormRD=565944.2250568680465 SCF= 3 Eeigen=-19992.3058883024787 (Hartree) NormRD=438691.8237216530833 SCF= 4 Eeigen=-19728.6016877886614 (Hartree) NormRD=204979.7953865099989 SCF= 5 Eeigen=-19310.2769169502826 (Hartree) NormRD=96191.3426469414990 SCF= 6 Eeigen=-19139.2488074619687 (Hartree) NormRD=45305.8159005906928 SCF= 7 Eeigen=-19036.2409150547901 (Hartree) NormRD=21427.2089802385490 SCF= 8 Eeigen=-18985.5225217293992 (Hartree) NormRD=10171.4657006843827 SCF= 9 Eeigen=-18968.4701288136966 (Hartree) NormRD=4844.4814360194196 SCF= 10 Eeigen=-18969.0394363792329 (Hartree) NormRD=2314.4685850514675 SCF= 11 Eeigen=-18976.0605760588915 (Hartree) NormRD=1108.9830485232715 SCF= 12 Eeigen=-18983.3466909159069 (Hartree) NormRD=532.8066295783869 SCF= 13 Eeigen=-18988.6317908064848 (Hartree) NormRD=256.5982286074651 SCF= 14 Eeigen=-18991.8793002066268 (Hartree) NormRD=123.8283681500997 SCF= 15 Eeigen=-18993.7296996831064 (Hartree) NormRD= 59.8601245079810 SCF= 16 Eeigen=-18994.7568232421036 (Hartree) NormRD= 28.9776947874054 SCF= 17 Eeigen=-18995.3252202113435 (Hartree) NormRD= 14.0445932686213 SCF= 18 Eeigen=-18995.6426203229239 (Hartree) NormRD= 6.8137667167258 SCF= 19 Eeigen=-18995.8215529733898 (Hartree) NormRD= 3.3088680416801 SCF= 20 Eeigen=-18995.9240918939176 (Hartree) NormRD= 1.6078222211332 SCF= 21 Eeigen=-18995.9835909934955 (Hartree) NormRD= 0.7817550320736 SCF= 22 Eeigen=-18996.0190476761782 (Hartree) NormRD= 0.3802924047060 SCF= 23 Eeigen=-18996.0399681010531 (Hartree) NormRD= 0.1850775310021 SCF= 24 Eeigen=-18996.0524062976729 (Hartree) NormRD= 0.0901048273551 SCF= 25 Eeigen=-18996.0598200857748 (Hartree) NormRD= 0.0438807557300 SCF= 26 Eeigen=-18996.0642361247992 (Hartree) NormRD= 0.0213751184876 SCF= 27 Eeigen=-18996.0668458020409 (Hartree) NormRD= 0.0104143221737 SCF= 28 Eeigen=-18996.0683719301996 (Hartree) NormRD= 0.0050748567227 SCF= 29 Eeigen=-18996.0692521624733 (Hartree) NormRD= 0.0024732692708 SCF= 30 Eeigen=-18996.0697587175164 (Hartree) NormRD= 0.0012054815727 SCF= 31 Eeigen=-18996.0700428564596 (Hartree) NormRD= 0.0005875970304 SCF= 32 Eeigen=-18996.0701996141033 (Hartree) NormRD= 0.0002864300419 SCF= 33 Eeigen=-18996.0702838354155 (Hartree) NormRD= 0.0001396268188 SCF= 34 Eeigen=-18996.0703283890762 (Hartree) NormRD= 0.0000680648991 SCF= 35 Eeigen=-18996.0703435888099 (Hartree) NormRD= 0.0000331798559 SCF= 36 Eeigen=-18996.0703554953725 (Hartree) NormRD= 0.0000161740564 SCF= 37 Eeigen=-18996.0703625521128 (Hartree) NormRD= 0.0000078840883 SCF= 38 Eeigen=-18996.0703672630043 (Hartree) NormRD= 0.0000038429822 SCF= 39 Eeigen=-18996.0703709808877 (Hartree) NormRD= 0.0000018731244 SCF= 40 Eeigen=-18996.0703742874284 (Hartree) NormRD= 0.0000009129431 SCF= 41 Eeigen=-18996.0703773810492 (Hartree) NormRD= 0.0000004449363 SCF= 42 Eeigen=-18996.0703802908283 (Hartree) NormRD= 0.0000002168339 SCF= 43 Eeigen=-18996.0703829870436 (Hartree) NormRD= 0.0000001056650 SCF= 44 Eeigen=-18996.0703854317144 (Hartree) NormRD= 0.0000000514883 SCF= 45 Eeigen=-18996.0703875997642 (Hartree) NormRD= 0.0000000250875 SCF= 46 Eeigen=-18996.0703894836624 (Hartree) NormRD= 0.0000000122231 SCF= 47 Eeigen=-18996.0703910909833 (Hartree) NormRD= 0.0000000059549 SCF= 48 Eeigen=-18996.0703924397858 (Hartree) NormRD= 0.0000000029010 SCF= 49 Eeigen=-18996.0703935563324 (Hartree) NormRD= 0.0000000014131 SCF= 50 Eeigen=-18996.0703944690176 (Hartree) NormRD= 0.0000000006883 SCF= 51 Eeigen=-18996.0703952069744 (Hartree) NormRD= 0.0000000003353 SCF= 52 Eeigen=-18996.0703956140278 (Hartree) NormRD= 0.0000000002103 SCF= 53 Eeigen=-18996.0703957314763 (Hartree) NormRD= 0.0000000001820 SCF= 54 Eeigen=-18996.0703957546466 (Hartree) NormRD= 0.0000000001767 SCF= 55 Eeigen=-18996.0703957588667 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18996.0703957604746 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18996.0703957623155 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18996.0703957636470 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18996.0703957652076 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18996.0703957668484 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18996.0703957683982 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18996.0703957702463 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18996.0703957718761 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18996.0703957731566 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18996.0703957750084 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.8220118051868 n= 2 l= 0 -853.5909265967903 n= 2 l= 1 -716.4492411669685 n= 3 l= 0 -217.9897737573745 n= 3 l= 1 -179.8045688756209 n= 3 l= 2 -144.0889183491896 n= 4 l= 0 -56.4382758363274 n= 4 l= 1 -43.8057912087568 n= 4 l= 2 -30.3130297487379 n= 4 l= 3 -16.1651782989859 n= 5 l= 0 -12.6289512835744 n= 5 l= 1 -8.5901595547973 n= 5 l= 2 -4.1152949230195 n= 5 l= 3 -0.1008961636337 n= 6 l= 0 -1.8076011439930 n= 6 l= 1 -0.8560592131021 n= 7 l= 0 -0.1445976361668 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18996.0703957750084 Ekin = 35293.2226236874849 EHart = 11280.7191989556050 Exc = -486.0040063268007 Eec = -76205.2339608936163 Etot = Ekin + EHart + Exc + Eec Etot = -30117.2961445773253 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.80643405411442 l mu 0 1 -0.14668683286665 l mu 0 2 0.06432870881333 l mu 0 3 0.32359428593746 l mu 0 4 0.69615205051140 l mu 1 0 -0.85447638833282 l mu 1 1 -0.03067028414047 l mu 1 2 0.15408514318267 l mu 1 3 0.44544829142180 l mu 1 4 0.84553845009847 l mu 2 0 -0.05189318109025 l mu 2 1 0.10103916832761 l mu 2 2 0.33008671977145 l mu 2 3 0.66500188506473 l mu 2 4 1.09946434027032 l mu 3 0 -0.09681037024500 l mu 3 1 0.13153461495424 l mu 3 2 0.33763785786717 l mu 3 3 0.63532882692677 l mu 3 4 1.02414724147265 l mu 4 0 0.22188539255453 l mu 4 1 0.47552667698928 l mu 4 2 0.80918484898637 l mu 4 3 1.21834860005044 l mu 4 4 1.70504901209078 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5