*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< 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=-33330.1951611943150 (Hartree) NormRD=787800.1869763352443 SCF= 2 Eeigen=-26514.2498781985669 (Hartree) NormRD=771499.9303990990156 SCF= 3 Eeigen=-23351.4409893476659 (Hartree) NormRD=649919.9616205376806 SCF= 4 Eeigen=-23022.7277759221652 (Hartree) NormRD=305619.1699288174277 SCF= 5 Eeigen=-22636.0548887129553 (Hartree) NormRD=143591.0116218742041 SCF= 6 Eeigen=-22435.9467208453134 (Hartree) NormRD=67852.7099816342961 SCF= 7 Eeigen=-22318.2734776283396 (Hartree) NormRD=32187.8777586383803 SCF= 8 Eeigen=-22264.5906260809752 (Hartree) NormRD=15323.0432202869088 SCF= 9 Eeigen=-22251.1730754510572 (Hartree) NormRD=7318.0564374736168 SCF= 10 Eeigen=-22256.8135032540085 (Hartree) NormRD=3505.6573957984660 SCF= 11 Eeigen=-22267.0367836036239 (Hartree) NormRD=1684.1908295340627 SCF= 12 Eeigen=-22275.0933636549307 (Hartree) NormRD=811.2246025563607 SCF= 13 Eeigen=-22279.8291204121961 (Hartree) NormRD=391.5970319948555 SCF= 14 Eeigen=-22282.2139087145297 (Hartree) NormRD=189.3692440915167 SCF= 15 Eeigen=-22283.2927787779918 (Hartree) NormRD= 91.7099040038628 SCF= 16 Eeigen=-22283.7217908261773 (Hartree) NormRD= 44.4674141067574 SCF= 17 Eeigen=-22283.8488831704781 (Hartree) NormRD= 21.5808019268542 SCF= 18 Eeigen=-22283.8505114439031 (Hartree) NormRD= 10.4824584069541 SCF= 19 Eeigen=-22283.8071014271045 (Hartree) NormRD= 5.0947214635805 SCF= 20 Eeigen=-22283.7547928538297 (Hartree) NormRD= 2.4775440458456 SCF= 21 Eeigen=-22283.7073378047935 (Hartree) NormRD= 1.2054121204192 SCF= 22 Eeigen=-22283.6693691519540 (Hartree) NormRD= 0.5866953489099 SCF= 23 Eeigen=-22283.6395195338337 (Hartree) NormRD= 0.2856477929691 SCF= 24 Eeigen=-22283.6174779849025 (Hartree) NormRD= 0.1391131817030 SCF= 25 Eeigen=-22283.6014071946083 (Hartree) NormRD= 0.0677647296622 SCF= 26 Eeigen=-22283.5898223472068 (Hartree) NormRD= 0.0330155720439 SCF= 27 Eeigen=-22283.5815109217729 (Hartree) NormRD= 0.0160878293803 SCF= 28 Eeigen=-22283.5756291163598 (Hartree) NormRD= 0.0078401770363 SCF= 29 Eeigen=-22283.5714715937138 (Hartree) NormRD= 0.0038211301089 SCF= 30 Eeigen=-22283.5685424767871 (Hartree) NormRD= 0.0018624501099 SCF= 31 Eeigen=-22283.5664859272511 (Hartree) NormRD= 0.0009078103020 SCF= 32 Eeigen=-22283.5650463787533 (Hartree) NormRD= 0.0004425019600 SCF= 33 Eeigen=-22283.5640417042268 (Hartree) NormRD= 0.0002156939788 SCF= 34 Eeigen=-22283.5633426399472 (Hartree) NormRD= 0.0001051374975 SCF= 35 Eeigen=-22283.5628577459211 (Hartree) NormRD= 0.0000512470621 SCF= 36 Eeigen=-22283.5625225224903 (Hartree) NormRD= 0.0000249785792 SCF= 37 Eeigen=-22283.5622915940585 (Hartree) NormRD= 0.0000121744760 SCF= 38 Eeigen=-22283.5621331222465 (Hartree) NormRD= 0.0000059335362 SCF= 39 Eeigen=-22283.5620248266059 (Hartree) NormRD= 0.0000028917130 SCF= 40 Eeigen=-22283.5619511579243 (Hartree) NormRD= 0.0000014092010 SCF= 41 Eeigen=-22283.5619012981078 (Hartree) NormRD= 0.0000006866973 SCF= 42 Eeigen=-22283.5618677426464 (Hartree) NormRD= 0.0000003345995 SCF= 43 Eeigen=-22283.5618782860656 (Hartree) NormRD= 0.0000001630469 SCF= 44 Eeigen=-22283.5618642907757 (Hartree) NormRD= 0.0000000794356 SCF= 45 Eeigen=-22283.5618555999281 (Hartree) NormRD= 0.0000000386984 SCF= 46 Eeigen=-22283.5618500207529 (Hartree) NormRD= 0.0000000188514 SCF= 47 Eeigen=-22283.5618464704748 (Hartree) NormRD= 0.0000000091826 SCF= 48 Eeigen=-22283.5618442395826 (Hartree) NormRD= 0.0000000044726 SCF= 49 Eeigen=-22283.5618428639427 (Hartree) NormRD= 0.0000000021783 SCF= 50 Eeigen=-22283.5618420380124 (Hartree) NormRD= 0.0000000010609 SCF= 51 Eeigen=-22283.5618415615463 (Hartree) NormRD= 0.0000000005166 SCF= 52 Eeigen=-22283.5618413035154 (Hartree) NormRD= 0.0000000002516 SCF= 53 Eeigen=-22283.5618412396871 (Hartree) NormRD= 0.0000000001791 SCF= 54 Eeigen=-22283.5618412288204 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-22283.5618412269978 (Hartree) NormRD= 0.0000000001630 SCF= 56 Eeigen=-22283.5618412266704 (Hartree) NormRD= 0.0000000001627 SCF= 57 Eeigen=-22283.5618412265503 (Hartree) NormRD= 0.0000000001623 SCF= 58 Eeigen=-22283.5618412261356 (Hartree) NormRD= 0.0000000001620 SCF= 59 Eeigen=-22283.5618412260519 (Hartree) NormRD= 0.0000000001617 SCF= 60 Eeigen=-22283.5618412256117 (Hartree) NormRD= 0.0000000001613 SCF= 61 Eeigen=-22283.5618412255826 (Hartree) NormRD= 0.0000000001610 SCF= 62 Eeigen=-22283.5618412253061 (Hartree) NormRD= 0.0000000001607 SCF= 63 Eeigen=-22283.5618412251024 (Hartree) NormRD= 0.0000000001604 SCF= 64 Eeigen=-22283.5618412246877 (Hartree) NormRD= 0.0000000001601 SCF= 65 Eeigen=-22283.5618412244003 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.6675854987006 n= 2 l= 0 -1011.9375697329283 n= 2 l= 1 -833.5223989795079 n= 3 l= 0 -263.2874344510174 n= 3 l= 1 -214.2316891253740 n= 3 l= 2 -171.7058879615677 n= 4 l= 0 -70.3472223228715 n= 4 l= 1 -54.1402792916655 n= 4 l= 2 -38.0256583351930 n= 4 l= 3 -21.7366354084945 n= 5 l= 0 -16.0889405278336 n= 5 l= 1 -10.7768547935968 n= 5 l= 2 -5.2325602553851 n= 5 l= 3 -0.2032812030820 n= 6 l= 0 -2.1601249904158 n= 6 l= 1 -0.9448500566243 n= 7 l= 0 -0.1455179079039 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22283.5618412244003 Ekin = 42158.6213699087530 EHart = 13111.1420098801773 Exc = -544.0110468545176 Eec = -89941.8331524080131 Etot = Ekin + EHart + Exc + Eec Etot = -35216.0808194736019 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.15935031010676 l mu 0 1 -0.15282210964903 l mu 0 2 0.13156753168357 l mu 0 3 0.53486779582423 l mu 0 4 1.09999532299300 l mu 1 0 -0.94350802070672 l mu 1 1 -0.00849687273866 l mu 1 2 0.27633093230258 l mu 1 3 0.73079757431531 l mu 1 4 1.34398342982584 l mu 2 0 -0.01373769948487 l mu 2 1 0.18619763476852 l mu 2 2 0.54249267981457 l mu 2 3 1.05672570234806 l mu 2 4 1.72001363344180 l mu 3 0 -0.19583147656178 l mu 3 1 0.20427428381852 l mu 3 2 0.52067474818727 l mu 3 3 0.97159610366724 l mu 3 4 1.56336594128611 l mu 4 0 0.33757404456486 l mu 4 1 0.72728817067879 l mu 4 2 1.23196932929995 l mu 4 3 1.84833159614514 l mu 4 4 2.58304375844076 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5