*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am9.0 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 2.398 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 9.00000 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=-27167.8047080142969 (Hartree) NormRD=572928.8698913288536 SCF= 2 Eeigen=-21715.8705066104303 (Hartree) NormRD=565915.7058362315875 SCF= 3 Eeigen=-19991.8410771345079 (Hartree) NormRD=439028.5007491796860 SCF= 4 Eeigen=-19727.9715234683790 (Hartree) NormRD=205148.4733432516805 SCF= 5 Eeigen=-19310.9065052665646 (Hartree) NormRD=96262.6026325883286 SCF= 6 Eeigen=-19139.4612146858017 (Hartree) NormRD=45339.5474179734083 SCF= 7 Eeigen=-19036.2255950380932 (Hartree) NormRD=21443.2827714123487 SCF= 8 Eeigen=-18985.3944091256126 (Hartree) NormRD=10179.0791175986742 SCF= 9 Eeigen=-18968.2947692591115 (Hartree) NormRD=4848.1061381331192 SCF= 10 Eeigen=-18968.8486242612962 (Hartree) NormRD=2316.2155421650955 SCF= 11 Eeigen=-18975.8675628455130 (Hartree) NormRD=1109.8206141574137 SCF= 12 Eeigen=-18983.1432854332488 (Hartree) NormRD=533.2108880054361 SCF= 13 Eeigen=-18988.3923985783767 (Hartree) NormRD=256.7960537685074 SCF= 14 Eeigen=-18991.5682654291377 (Hartree) NormRD=123.9265345402451 SCF= 15 Eeigen=-18993.3183622579163 (Hartree) NormRD= 59.9093662766255 SCF= 16 Eeigen=-18994.2338361870570 (Hartree) NormRD= 29.0023745241789 SCF= 17 Eeigen=-18994.6933304647937 (Hartree) NormRD= 14.0569663144483 SCF= 18 Eeigen=-18994.9142584635665 (Hartree) NormRD= 6.8203907608250 SCF= 19 Eeigen=-18995.0125401236583 (Hartree) NormRD= 3.3118190638066 SCF= 20 Eeigen=-18995.0503395936030 (Hartree) NormRD= 1.6092906977811 SCF= 21 Eeigen=-18995.0594532981559 (Hartree) NormRD= 0.7824995969533 SCF= 22 Eeigen=-18995.0564330487505 (Hartree) NormRD= 0.3806595245254 SCF= 23 Eeigen=-18995.0485444839142 (Hartree) NormRD= 0.1852579343981 SCF= 24 Eeigen=-18995.0396703061961 (Hartree) NormRD= 0.0901932389851 SCF= 25 Eeigen=-18995.0314552847813 (Hartree) NormRD= 0.0439239663135 SCF= 26 Eeigen=-18995.0244897405537 (Hartree) NormRD= 0.0213961816925 SCF= 27 Eeigen=-18995.0188793893540 (Hartree) NormRD= 0.0104245662422 SCF= 28 Eeigen=-18995.0144955020623 (Hartree) NormRD= 0.0050798272496 SCF= 29 Eeigen=-18995.0111472889621 (Hartree) NormRD= 0.0024756766054 SCF= 30 Eeigen=-18995.0086290429717 (Hartree) NormRD= 0.0012066449114 SCF= 31 Eeigen=-18995.0067636276690 (Hartree) NormRD= 0.0005881583165 SCF= 32 Eeigen=-18995.0053940988801 (Hartree) NormRD= 0.0002867003348 SCF= 33 Eeigen=-18995.0043972763087 (Hartree) NormRD= 0.0001397567762 SCF= 34 Eeigen=-18995.0036728854466 (Hartree) NormRD= 0.0000681272176 SCF= 35 Eeigen=-18995.0031557363036 (Hartree) NormRD= 0.0000332097700 SCF= 36 Eeigen=-18995.0027869864170 (Hartree) NormRD= 0.0000161883676 SCF= 37 Eeigen=-18995.0025254224165 (Hartree) NormRD= 0.0000078909231 SCF= 38 Eeigen=-18995.0023408547204 (Hartree) NormRD= 0.0000038462407 SCF= 39 Eeigen=-18995.0022112670413 (Hartree) NormRD= 0.0000018746616 SCF= 40 Eeigen=-18995.0021227591315 (Hartree) NormRD= 0.0000009136748 SCF= 41 Eeigen=-18995.0020604744241 (Hartree) NormRD= 0.0000004452898 SCF= 42 Eeigen=-18995.0020152996367 (Hartree) NormRD= 0.0000002170005 SCF= 43 Eeigen=-18995.0019849083801 (Hartree) NormRD= 0.0000001057436 SCF= 44 Eeigen=-18995.0019641001454 (Hartree) NormRD= 0.0000000515253 SCF= 45 Eeigen=-18995.0019499026093 (Hartree) NormRD= 0.0000000251050 SCF= 46 Eeigen=-18995.0019402675098 (Hartree) NormRD= 0.0000000122312 SCF= 47 Eeigen=-18995.0019337664235 (Hartree) NormRD= 0.0000000059587 SCF= 48 Eeigen=-18995.0019294077792 (Hartree) NormRD= 0.0000000029027 SCF= 49 Eeigen=-18995.0019265064402 (Hartree) NormRD= 0.0000000014140 SCF= 50 Eeigen=-18995.0019245895310 (Hartree) NormRD= 0.0000000006887 SCF= 51 Eeigen=-18995.0019233348612 (Hartree) NormRD= 0.0000000003354 SCF= 52 Eeigen=-18995.0019227746998 (Hartree) NormRD= 0.0000000002104 SCF= 53 Eeigen=-18995.0019226336772 (Hartree) NormRD= 0.0000000001820 SCF= 54 Eeigen=-18995.0019226065015 (Hartree) NormRD= 0.0000000001767 SCF= 55 Eeigen=-18995.0019226016339 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18995.0019225997785 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18995.0019225978722 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18995.0019225961951 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18995.0019225943397 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18995.0019225925607 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18995.0019225907017 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18995.0019225889191 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18995.0019225870783 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18995.0019225852739 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18995.0019225834694 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.7799040892714 n= 2 l= 0 -853.5703040241074 n= 2 l= 1 -716.4327001492336 n= 3 l= 0 -217.9781382903018 n= 3 l= 1 -179.7902036902840 n= 3 l= 2 -144.0794616386273 n= 4 l= 0 -56.4288245622919 n= 4 l= 1 -43.7946051555819 n= 4 l= 2 -30.3026284873955 n= 4 l= 3 -16.1568713086056 n= 5 l= 0 -12.6197735463429 n= 5 l= 1 -8.5802700459679 n= 5 l= 2 -4.1055285738511 n= 5 l= 3 -0.0916297705609 n= 6 l= 0 -1.7981464327939 n= 6 l= 1 -0.8465995518437 n= 7 l= 0 -0.1358377113196 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18995.0019225834694 Ekin = 35293.5296576155306 EHart = 11281.3945869286854 Exc = -486.0087673739276 Eec = -76205.8173214429844 Etot = Ekin + EHart + Exc + Eec Etot = -30116.9018442726956 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.79699866296414 l mu 0 1 -0.13801778667452 l mu 0 2 0.15117696725408 l mu 0 3 0.57644099651163 l mu 0 4 1.16825997488657 l mu 1 0 -0.84504446421920 l mu 1 1 -0.00913527609942 l mu 1 2 0.28765842213809 l mu 1 3 0.75711455836978 l mu 1 4 1.38716031838137 l mu 2 0 -0.04217769897530 l mu 2 1 0.17650195514256 l mu 2 2 0.54336786683642 l mu 2 3 1.06820911797274 l mu 2 4 1.73952073024905 l mu 3 0 -0.08761389235005 l mu 3 1 0.19762584806932 l mu 3 2 0.51614620606452 l mu 3 3 0.97191111920359 l mu 3 4 1.56999916422096 l mu 4 0 0.32830932182957 l mu 4 1 0.70922758836664 l mu 4 2 1.20039243260076 l mu 4 3 1.80477385522844 l mu 4 4 2.53609621080043 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5