*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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=-12453.2652839869643 (Hartree) NormRD=172699.4259706429439 SCF= 2 Eeigen=-10824.0253576147970 (Hartree) NormRD=161973.8762093842379 SCF= 3 Eeigen=-10819.8209188964611 (Hartree) NormRD=156462.0825964941760 SCF= 4 Eeigen=-11062.5386941635879 (Hartree) NormRD=52429.3955607915195 SCF= 5 Eeigen=-10155.7831054799844 (Hartree) NormRD=16723.4415558289002 SCF= 6 Eeigen=-9942.7543013392260 (Hartree) NormRD=5655.8569721488720 SCF= 7 Eeigen=-9893.6652558915594 (Hartree) NormRD=1923.8876257793945 SCF= 8 Eeigen=-9887.4530519205837 (Hartree) NormRD=660.2106836891638 SCF= 9 Eeigen=-9886.8308575482843 (Hartree) NormRD=228.5992471370085 SCF= 10 Eeigen=-9887.6803402644109 (Hartree) NormRD= 79.7158730537584 SCF= 11 Eeigen=-9888.4650187370389 (Hartree) NormRD= 27.9503215728392 SCF= 12 Eeigen=-9888.8068204736337 (Hartree) NormRD= 9.8412960383974 SCF= 13 Eeigen=-9888.8466415707735 (Hartree) NormRD= 3.4768933597508 SCF= 14 Eeigen=-9888.7607705331084 (Hartree) NormRD= 1.2313710184294 SCF= 15 Eeigen=-9888.6454039499931 (Hartree) NormRD= 0.4369541128410 SCF= 16 Eeigen=-9888.5422218353215 (Hartree) NormRD= 0.1552851194563 SCF= 17 Eeigen=-9888.4626057165860 (Hartree) NormRD= 0.0552471675641 SCF= 18 Eeigen=-9888.4056380012153 (Hartree) NormRD= 0.0196724737603 SCF= 19 Eeigen=-9888.3670729832702 (Hartree) NormRD= 0.0070091847253 SCF= 20 Eeigen=-9888.3413724056081 (Hartree) NormRD= 0.0024984148663 SCF= 21 Eeigen=-9888.3247888901624 (Hartree) NormRD= 0.0008908327209 SCF= 22 Eeigen=-9888.3142501813327 (Hartree) NormRD= 0.0003177001812 SCF= 23 Eeigen=-9888.3076329975665 (Hartree) NormRD= 0.0001133170461 SCF= 24 Eeigen=-9888.3035177762649 (Hartree) NormRD= 0.0000404207525 SCF= 25 Eeigen=-9888.3009782528752 (Hartree) NormRD= 0.0000144186983 SCF= 26 Eeigen=-9888.2994210159522 (Hartree) NormRD= 0.0000051433514 SCF= 27 Eeigen=-9888.2984711472982 (Hartree) NormRD= 0.0000018346554 SCF= 28 Eeigen=-9888.2978943312683 (Hartree) NormRD= 0.0000006544003 SCF= 29 Eeigen=-9888.2975453859635 (Hartree) NormRD= 0.0000002334038 SCF= 30 Eeigen=-9888.2973349855165 (Hartree) NormRD= 0.0000000832423 SCF= 31 Eeigen=-9888.2972084873982 (Hartree) NormRD= 0.0000000296859 SCF= 32 Eeigen=-9888.2971326272236 (Hartree) NormRD= 0.0000000105858 SCF= 33 Eeigen=-9888.2970872381175 (Hartree) NormRD= 0.0000000037745 SCF= 34 Eeigen=-9888.2970601366633 (Hartree) NormRD= 0.0000000013458 SCF= 35 Eeigen=-9888.2970439851215 (Hartree) NormRD= 0.0000000004798 SCF= 36 Eeigen=-9888.2970343761353 (Hartree) NormRD= 0.0000000001710 SCF= 37 Eeigen=-9888.2970316378942 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9888.2970312609250 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-9888.2970312203634 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9888.2970312093530 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9888.2970311983008 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-9888.2970311872832 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-9888.2970311762310 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-9888.2970311652371 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-9888.2970311542140 (Hartree) NormRD= 0.0000000001020 SCF= 46 Eeigen=-9888.2970311432327 (Hartree) NormRD= 0.0000000001018 SCF= 47 Eeigen=-9888.2970311322279 (Hartree) NormRD= 0.0000000001016 SCF= 48 Eeigen=-9888.2970311212830 (Hartree) NormRD= 0.0000000001014 SCF= 49 Eeigen=-9888.2970311103090 (Hartree) NormRD= 0.0000000001012 SCF= 50 Eeigen=-9888.2970310993842 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.3806711757397 n= 2 l= 0 -438.1121969044219 n= 2 l= 1 -385.2228887530883 n= 3 l= 0 -100.8610063277721 n= 3 l= 1 -85.1876779857613 n= 3 l= 2 -66.2119617827751 n= 4 l= 0 -20.7287966847326 n= 4 l= 1 -15.5656312000426 n= 4 l= 2 -8.7532263060063 n= 4 l= 3 -1.1732107558631 n= 5 l= 0 -2.8608133198338 n= 5 l= 1 -1.5792951660318 n= 5 l= 2 -0.1530804866784 n= 6 l= 0 -0.1939751141144 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9888.2970310993842 Ekin = 17763.3052199549420 EHart = 6321.8910819789435 Exc = -314.1610757319964 Eec = -39878.3686701026163 Etot = Ekin + EHart + Exc + Eec Etot = -16107.3334439007267 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.85935796079394 l mu 0 1 -0.20124661012556 l mu 0 2 0.27007903332012 l mu 0 3 0.96919331524516 l mu 0 4 1.93594223491329 l mu 1 0 -1.57737448022239 l mu 1 1 -0.00944862995375 l mu 1 2 0.45516503464768 l mu 1 3 1.19982958203200 l mu 1 4 2.19659350111609 l mu 2 0 -0.15177887177626 l mu 2 1 0.25897672876365 l mu 2 2 0.83658446275760 l mu 2 3 1.67543984163216 l mu 2 4 2.76098137763086 l mu 3 0 -1.14771955355056 l mu 3 1 0.34653030487758 l mu 3 2 0.85097500584865 l mu 3 3 1.60057140858119 l mu 3 4 2.62176941250594 l mu 4 0 0.57505898390340 l mu 4 1 1.21806798625841 l mu 4 2 2.04914121124118 l mu 4 3 3.07962320019557 l mu 4 4 4.32526402236490 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5