*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 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 7.00000 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=-28082.6439740167771 (Hartree) NormRD=605374.4777301936410 SCF= 2 Eeigen=-22440.9789513806463 (Hartree) NormRD=596553.4356702675577 SCF= 3 Eeigen=-20517.5846977730434 (Hartree) NormRD=477360.0956368073821 SCF= 4 Eeigen=-20275.5982383965493 (Hartree) NormRD=223299.9245208959619 SCF= 5 Eeigen=-19868.6324195893940 (Hartree) NormRD=104751.2483019163337 SCF= 6 Eeigen=-19691.6591334867953 (Hartree) NormRD=49369.3748947417916 SCF= 7 Eeigen=-19584.0899080422860 (Hartree) NormRD=23363.5053960974437 SCF= 8 Eeigen=-19530.2635079747306 (Hartree) NormRD=11097.2295972241100 SCF= 9 Eeigen=-19511.2374835973242 (Hartree) NormRD=5288.4479281174781 SCF= 10 Eeigen=-19510.5216631436451 (Hartree) NormRD=2527.9606778190437 SCF= 11 Eeigen=-19516.6076506431782 (Hartree) NormRD=1211.8828988275286 SCF= 12 Eeigen=-19523.1784320161787 (Hartree) NormRD=582.5130100938619 SCF= 13 Eeigen=-19527.9402262347212 (Hartree) NormRD=280.6521247245960 SCF= 14 Eeigen=-19530.7893096164808 (Hartree) NormRD=135.4878401676089 SCF= 15 Eeigen=-19532.2987513838743 (Hartree) NormRD= 65.5181609524313 SCF= 16 Eeigen=-19533.0199632758668 (Hartree) NormRD= 31.7260182994070 SCF= 17 Eeigen=-19533.3183708519282 (Hartree) NormRD= 15.3807144333707 SCF= 18 Eeigen=-19533.4062476774889 (Hartree) NormRD= 7.4637080172486 SCF= 19 Eeigen=-19533.3970867506177 (Hartree) NormRD= 3.6248425476414 SCF= 20 Eeigen=-19533.3489392495721 (Hartree) NormRD= 1.7616682491233 SCF= 21 Eeigen=-19533.2909190654063 (Hartree) NormRD= 0.8566699970903 SCF= 22 Eeigen=-19533.2357904705677 (Hartree) NormRD= 0.4168012860615 SCF= 23 Eeigen=-19533.1887262009077 (Hartree) NormRD= 0.2028675828701 SCF= 24 Eeigen=-19533.1501678886125 (Hartree) NormRD= 0.0987750025500 SCF= 25 Eeigen=-19533.1197245161602 (Hartree) NormRD= 0.0481067935546 SCF= 26 Eeigen=-19533.0962277471190 (Hartree) NormRD= 0.0234351741093 SCF= 27 Eeigen=-19533.0784125858008 (Hartree) NormRD= 0.0114185999417 SCF= 28 Eeigen=-19533.0650630515520 (Hartree) NormRD= 0.0055737919483 SCF= 29 Eeigen=-19533.0553794559273 (Hartree) NormRD= 0.0027165128408 SCF= 30 Eeigen=-19533.0482156659018 (Hartree) NormRD= 0.0013240731614 SCF= 31 Eeigen=-19533.0429593835433 (Hartree) NormRD= 0.0006454166534 SCF= 32 Eeigen=-19533.0391260915276 (Hartree) NormRD= 0.0003146197504 SCF= 33 Eeigen=-19533.0363487806499 (Hartree) NormRD= 0.0001533706551 SCF= 34 Eeigen=-19533.0343405099193 (Hartree) NormRD= 0.0000747654757 SCF= 35 Eeigen=-19533.0328943459717 (Hartree) NormRD= 0.0000364465490 SCF= 36 Eeigen=-19533.0318564472618 (Hartree) NormRD= 0.0000177665461 SCF= 37 Eeigen=-19533.0311137291792 (Hartree) NormRD= 0.0000086603721 SCF= 38 Eeigen=-19533.0305836284388 (Hartree) NormRD= 0.0000042213699 SCF= 39 Eeigen=-19533.0302061747425 (Hartree) NormRD= 0.0000020575507 SCF= 40 Eeigen=-19533.0299379945100 (Hartree) NormRD= 0.0000010028260 SCF= 41 Eeigen=-19533.0297478324574 (Hartree) NormRD= 0.0000004887383 SCF= 42 Eeigen=-19533.0296132418989 (Hartree) NormRD= 0.0000002381780 SCF= 43 Eeigen=-19533.0295181466936 (Hartree) NormRD= 0.0000001160647 SCF= 44 Eeigen=-19533.0294510653112 (Hartree) NormRD= 0.0000000565550 SCF= 45 Eeigen=-19533.0294038170832 (Hartree) NormRD= 0.0000000275558 SCF= 46 Eeigen=-19533.0293705859658 (Hartree) NormRD= 0.0000000134254 SCF= 47 Eeigen=-19533.0293472449521 (Hartree) NormRD= 0.0000000065405 SCF= 48 Eeigen=-19533.0293308721630 (Hartree) NormRD= 0.0000000031862 SCF= 49 Eeigen=-19533.0293194012847 (Hartree) NormRD= 0.0000000015520 SCF= 50 Eeigen=-19533.0293113741573 (Hartree) NormRD= 0.0000000007560 SCF= 51 Eeigen=-19533.0293057638664 (Hartree) NormRD= 0.0000000003682 SCF= 52 Eeigen=-19533.0293028025808 (Hartree) NormRD= 0.0000000002192 SCF= 53 Eeigen=-19533.0293019618512 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19533.0293017927834 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19533.0293017626864 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19533.0293017536169 (Hartree) NormRD= 0.0000000001756 SCF= 57 Eeigen=-19533.0293017444601 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19533.0293017354779 (Hartree) NormRD= 0.0000000001749 SCF= 59 Eeigen=-19533.0293017264266 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19533.0293017174990 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19533.0293017084732 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19533.0293016993892 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19533.0293016904143 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19533.0293016817122 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19533.0293016725809 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4613.9340205091248 n= 2 l= 0 -878.7021722414836 n= 2 l= 1 -735.3565986665571 n= 3 l= 0 -225.2719811561107 n= 3 l= 1 -185.4424384496157 n= 3 l= 2 -148.6770255173743 n= 4 l= 0 -58.7749225132450 n= 4 l= 1 -45.5990045344915 n= 4 l= 2 -31.6970858228090 n= 4 l= 3 -17.2079976472582 n= 5 l= 0 -13.3202262133791 n= 5 l= 1 -9.0831533160456 n= 5 l= 2 -4.4304474921495 n= 5 l= 3 -0.2103320682342 n= 6 l= 0 -1.9419314219758 n= 6 l= 1 -0.9230710799937 n= 6 l= 2 -0.0402398687111 n= 7 l= 0 -0.1215387752151 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19533.0293016725809 Ekin = 36372.6087393046546 EHart = 11558.7499740134645 Exc = -495.1229834419662 Eec = -78365.5144137483003 Etot = Ekin + EHart + Exc + Eec Etot = -30929.2786838721477 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.94089422675905 l mu 0 1 -0.12556887625189 l mu 0 2 0.36773037549196 l mu 0 3 1.13716178940110 l mu 0 4 2.16724989021817 l mu 1 0 -0.92156221906081 l mu 1 1 0.05055873776825 l mu 1 2 0.59688757419489 l mu 1 3 1.43547390675785 l mu 1 4 2.52704275955202 l mu 2 0 -0.03923404678417 l mu 2 1 0.34291568073967 l mu 2 2 0.99700811226959 l mu 2 3 1.91012549034173 l mu 2 4 3.05594564763725 l mu 3 0 -0.20533626556413 l mu 3 1 0.33387131111353 l mu 3 2 0.87002583316573 l mu 3 3 1.65041716912694 l mu 3 4 2.68522930136286 l mu 4 0 0.54673341116841 l mu 4 1 1.16361133420450 l mu 4 2 1.95585337920502 l mu 4 3 2.96210420921097 l mu 4 4 4.21072279269158 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5