*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md6.0 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 2.079 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 6.00000 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=-33330.0288286646319 (Hartree) NormRD=787743.7446661191061 SCF= 2 Eeigen=-26513.8607513480019 (Hartree) NormRD=771337.0485201462870 SCF= 3 Eeigen=-23350.5978941367830 (Hartree) NormRD=650415.9716471421998 SCF= 4 Eeigen=-23022.3498475267661 (Hartree) NormRD=305852.3193926505628 SCF= 5 Eeigen=-22635.7156005140641 (Hartree) NormRD=143701.1759335504612 SCF= 6 Eeigen=-22435.5581904675564 (Hartree) NormRD=67904.8194814443268 SCF= 7 Eeigen=-22317.8590184344466 (Hartree) NormRD=32212.6513469521160 SCF= 8 Eeigen=-22264.1645623091790 (Hartree) NormRD=15334.8406101283435 SCF= 9 Eeigen=-22250.7387496505871 (Hartree) NormRD=7323.7310926120435 SCF= 10 Eeigen=-22256.3156392888777 (Hartree) NormRD=3508.4526701383443 SCF= 11 Eeigen=-22266.3042319808446 (Hartree) NormRD=1685.6383750192344 SCF= 12 Eeigen=-22273.8865112637068 (Hartree) NormRD=811.9916052837641 SCF= 13 Eeigen=-22277.9417241536394 (Hartree) NormRD=392.0122586602814 SCF= 14 Eeigen=-22279.5396642064625 (Hartree) NormRD=189.5968024271041 SCF= 15 Eeigen=-22279.8292620996835 (Hartree) NormRD= 91.8297598072547 SCF= 16 Eeigen=-22279.5356936075768 (Hartree) NormRD= 44.5302019972613 SCF= 17 Eeigen=-22279.0441960786629 (Hartree) NormRD= 21.6136513163684 SCF= 18 Eeigen=-22278.5376212209630 (Hartree) NormRD= 10.4989829999401 SCF= 19 Eeigen=-22278.0906779374163 (Hartree) NormRD= 5.1033194726266 SCF= 20 Eeigen=-22277.7260338462947 (Hartree) NormRD= 2.4819448798756 SCF= 21 Eeigen=-22277.4406697145387 (Hartree) NormRD= 1.2076192214516 SCF= 22 Eeigen=-22277.2236964378717 (Hartree) NormRD= 0.5878085501384 SCF= 23 Eeigen=-22277.0612127877030 (Hartree) NormRD= 0.2862058812893 SCF= 24 Eeigen=-22276.9416945500852 (Hartree) NormRD= 0.1393914437813 SCF= 25 Eeigen=-22276.8545000866507 (Hartree) NormRD= 0.0679028307368 SCF= 26 Eeigen=-22276.7913112557289 (Hartree) NormRD= 0.0330838057361 SCF= 27 Eeigen=-22276.7458233148682 (Hartree) NormRD= 0.0161214298551 SCF= 28 Eeigen=-22276.7131983802501 (Hartree) NormRD= 0.0078566691144 SCF= 29 Eeigen=-22276.6898790498417 (Hartree) NormRD= 0.0038292007725 SCF= 30 Eeigen=-22276.6732621743540 (Hartree) NormRD= 0.0018663901970 SCF= 31 Eeigen=-22276.6614515711954 (Hartree) NormRD= 0.0009097296721 SCF= 32 Eeigen=-22276.6530728015387 (Hartree) NormRD= 0.0004434351035 SCF= 33 Eeigen=-22276.6471393760730 (Hartree) NormRD= 0.0002161468541 SCF= 34 Eeigen=-22276.6429394724473 (Hartree) NormRD= 0.0001053568534 SCF= 35 Eeigen=-22276.6399773074154 (Hartree) NormRD= 0.0000513531794 SCF= 36 Eeigen=-22276.6378884795777 (Hartree) NormRD= 0.0000250298404 SCF= 37 Eeigen=-22276.6364172377362 (Hartree) NormRD= 0.0000121992043 SCF= 38 Eeigen=-22276.6353820834593 (Hartree) NormRD= 0.0000059454481 SCF= 39 Eeigen=-22276.6346544718217 (Hartree) NormRD= 0.0000028974436 SCF= 40 Eeigen=-22276.6341434981259 (Hartree) NormRD= 0.0000014119544 SCF= 41 Eeigen=-22276.6337849668562 (Hartree) NormRD= 0.0000006880182 SCF= 42 Eeigen=-22276.6335336010779 (Hartree) NormRD= 0.0000003352367 SCF= 43 Eeigen=-22276.6333575033241 (Hartree) NormRD= 0.0000001633333 SCF= 44 Eeigen=-22276.6332342244714 (Hartree) NormRD= 0.0000000795735 SCF= 45 Eeigen=-22276.6331479816981 (Hartree) NormRD= 0.0000000387644 SCF= 46 Eeigen=-22276.6330876883476 (Hartree) NormRD= 0.0000000188828 SCF= 47 Eeigen=-22276.6330455635070 (Hartree) NormRD= 0.0000000091975 SCF= 48 Eeigen=-22276.6330161504411 (Hartree) NormRD= 0.0000000044797 SCF= 49 Eeigen=-22276.6329956253358 (Hartree) NormRD= 0.0000000021817 SCF= 50 Eeigen=-22276.6329813109733 (Hartree) NormRD= 0.0000000010624 SCF= 51 Eeigen=-22276.6329713337218 (Hartree) NormRD= 0.0000000005174 SCF= 52 Eeigen=-22276.6329643832869 (Hartree) NormRD= 0.0000000002519 SCF= 53 Eeigen=-22276.6329618796117 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-22276.6329613480630 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-22276.6329612566587 (Hartree) NormRD= 0.0000000001631 SCF= 56 Eeigen=-22276.6329612416375 (Hartree) NormRD= 0.0000000001627 SCF= 57 Eeigen=-22276.6329612286645 (Hartree) NormRD= 0.0000000001624 SCF= 58 Eeigen=-22276.6329612157133 (Hartree) NormRD= 0.0000000001621 SCF= 59 Eeigen=-22276.6329612025766 (Hartree) NormRD= 0.0000000001618 SCF= 60 Eeigen=-22276.6329611898618 (Hartree) NormRD= 0.0000000001614 SCF= 61 Eeigen=-22276.6329611769870 (Hartree) NormRD= 0.0000000001611 SCF= 62 Eeigen=-22276.6329611638685 (Hartree) NormRD= 0.0000000001608 SCF= 63 Eeigen=-22276.6329611512374 (Hartree) NormRD= 0.0000000001605 SCF= 64 Eeigen=-22276.6329611382171 (Hartree) NormRD= 0.0000000001601 SCF= 65 Eeigen=-22276.6329611255969 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.5319647644646 n= 2 l= 0 -1011.8469094514985 n= 2 l= 1 -833.4417209966871 n= 3 l= 0 -263.2177525568474 n= 3 l= 1 -214.1561970997741 n= 3 l= 2 -171.6413349829661 n= 4 l= 0 -70.2826032797546 n= 4 l= 1 -54.0717320318666 n= 4 l= 2 -37.9588872584887 n= 4 l= 3 -21.6747278856974 n= 5 l= 0 -16.0250594484073 n= 5 l= 1 -10.7112000949045 n= 5 l= 2 -5.1670884747745 n= 5 l= 3 -0.1393223560851 n= 6 l= 0 -2.0955204007115 n= 6 l= 1 -0.8819566807593 n= 7 l= 0 -0.0630058535578 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22276.6329611255969 Ekin = 42159.7678864689806 EHart = 13117.1229945119685 Exc = -544.0762156973508 Eec = -89947.9288867508876 Etot = Ekin + EHart + Exc + Eec Etot = -35215.1142214672873 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.09476950065827 l mu 0 1 -0.07325225313947 l mu 0 2 0.60317486902750 l mu 0 3 1.65557954256718 l mu 0 4 3.00885892684647 l mu 1 0 -0.88067264680607 l mu 1 1 0.15447856985476 l mu 1 2 0.94026899773070 l mu 1 3 2.10591374698289 l mu 1 4 3.58533694858701 l mu 2 0 0.06543925992307 l mu 2 1 0.57260764618343 l mu 2 2 1.49084501662881 l mu 2 3 2.76049471124518 l mu 2 4 4.34344232310806 l mu 3 0 -0.13212812396138 l mu 3 1 0.49809567094177 l mu 3 2 1.25935694318833 l mu 3 3 2.35995152152260 l mu 3 4 3.81938738695645 l mu 4 0 0.77985341177882 l mu 4 1 1.64589700219063 l mu 4 2 2.75137727400089 l mu 4 3 4.15395320239663 l mu 4 4 5.89225782960766 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5