*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md10.0 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 2.485 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 10.00000 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=-33330.2406064085881 (Hartree) NormRD=787874.4468849066179 SCF= 2 Eeigen=-26514.3562442461116 (Hartree) NormRD=771546.3368454948068 SCF= 3 Eeigen=-23351.8323562689075 (Hartree) NormRD=650027.5219758715248 SCF= 4 Eeigen=-23023.3573855117611 (Hartree) NormRD=305667.3310814587167 SCF= 5 Eeigen=-22636.5467874215319 (Hartree) NormRD=143614.4857526206179 SCF= 6 Eeigen=-22436.2478094418584 (Hartree) NormRD=67863.6790539216745 SCF= 7 Eeigen=-22318.4671894514468 (Hartree) NormRD=32193.0966163340818 SCF= 8 Eeigen=-22264.7285880718991 (Hartree) NormRD=15325.4664326351758 SCF= 9 Eeigen=-22251.2866870519865 (Hartree) NormRD=7319.1975659903983 SCF= 10 Eeigen=-22256.9193859939005 (Hartree) NormRD=3506.2158890077685 SCF= 11 Eeigen=-22267.1408649557379 (Hartree) NormRD=1684.4546184953006 SCF= 12 Eeigen=-22275.2012528550149 (Hartree) NormRD=811.3484642852811 SCF= 13 Eeigen=-22279.9508622468529 (Hartree) NormRD=391.6553058488263 SCF= 14 Eeigen=-22282.3672473036895 (Hartree) NormRD=189.3953212196489 SCF= 15 Eeigen=-22283.4959986730246 (Hartree) NormRD= 91.7207600464998 SCF= 16 Eeigen=-22283.9860186421065 (Hartree) NormRD= 44.4698146624987 SCF= 17 Eeigen=-22284.1777393218872 (Hartree) NormRD= 21.5816069709633 SCF= 18 Eeigen=-22284.2400989205053 (Hartree) NormRD= 10.4825901465966 SCF= 19 Eeigen=-22284.2495185385269 (Hartree) NormRD= 5.0947275137728 SCF= 20 Eeigen=-22284.2405281472784 (Hartree) NormRD= 2.4775436994696 SCF= 21 Eeigen=-22284.2275606053699 (Hartree) NormRD= 1.2053933194966 SCF= 22 Eeigen=-22284.2159934716510 (Hartree) NormRD= 0.5866797673899 SCF= 23 Eeigen=-22284.2067090720047 (Hartree) NormRD= 0.2856391680844 SCF= 24 Eeigen=-22284.1997490399444 (Hartree) NormRD= 0.1391087366733 SCF= 25 Eeigen=-22284.1947428347194 (Hartree) NormRD= 0.0677626143018 SCF= 26 Eeigen=-22284.1911731659311 (Hartree) NormRD= 0.0330146115265 SCF= 27 Eeigen=-22284.1886980742383 (Hartree) NormRD= 0.0160877005075 SCF= 28 Eeigen=-22284.1865291321737 (Hartree) NormRD= 0.0078400932072 SCF= 29 Eeigen=-22284.1852222743546 (Hartree) NormRD= 0.0038211005073 SCF= 30 Eeigen=-22284.1843365870518 (Hartree) NormRD= 0.0018624447349 SCF= 31 Eeigen=-22284.1837377306874 (Hartree) NormRD= 0.0009078136744 SCF= 32 Eeigen=-22284.1833333990580 (Hartree) NormRD= 0.0004425071984 SCF= 33 Eeigen=-22284.1830613954371 (Hartree) NormRD= 0.0002156985658 SCF= 34 Eeigen=-22284.1828795055735 (Hartree) NormRD= 0.0001051408446 SCF= 35 Eeigen=-22284.1827589255226 (Hartree) NormRD= 0.0000512492863 SCF= 36 Eeigen=-22284.1826799309492 (Hartree) NormRD= 0.0000249799738 SCF= 37 Eeigen=-22284.1826289946112 (Hartree) NormRD= 0.0000121753158 SCF= 38 Eeigen=-22284.1825968461162 (Hartree) NormRD= 0.0000059340279 SCF= 39 Eeigen=-22284.1825771468066 (Hartree) NormRD= 0.0000028919945 SCF= 40 Eeigen=-22284.1825655850189 (Hartree) NormRD= 0.0000014093594 SCF= 41 Eeigen=-22284.1825592479727 (Hartree) NormRD= 0.0000006867851 SCF= 42 Eeigen=-22284.1825561860860 (Hartree) NormRD= 0.0000003346521 SCF= 43 Eeigen=-22284.1825551094043 (Hartree) NormRD= 0.0000001630567 SCF= 44 Eeigen=-22284.1825551786897 (Hartree) NormRD= 0.0000000794431 SCF= 45 Eeigen=-22284.1825558574164 (Hartree) NormRD= 0.0000000387030 SCF= 46 Eeigen=-22284.1825568127679 (Hartree) NormRD= 0.0000000188540 SCF= 47 Eeigen=-22284.1825578451899 (Hartree) NormRD= 0.0000000091841 SCF= 48 Eeigen=-22284.1825588421634 (Hartree) NormRD= 0.0000000044734 SCF= 49 Eeigen=-22284.1825597457682 (Hartree) NormRD= 0.0000000021788 SCF= 50 Eeigen=-22284.1825605328522 (Hartree) NormRD= 0.0000000010611 SCF= 51 Eeigen=-22284.1825611979184 (Hartree) NormRD= 0.0000000005167 SCF= 52 Eeigen=-22284.1825617488030 (Hartree) NormRD= 0.0000000002516 SCF= 53 Eeigen=-22284.1825619809533 (Hartree) NormRD= 0.0000000001792 SCF= 54 Eeigen=-22284.1825620332820 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-22284.1825620420750 (Hartree) NormRD= 0.0000000001631 SCF= 56 Eeigen=-22284.1825620436393 (Hartree) NormRD= 0.0000000001627 SCF= 57 Eeigen=-22284.1825620449417 (Hartree) NormRD= 0.0000000001623 SCF= 58 Eeigen=-22284.1825620462114 (Hartree) NormRD= 0.0000000001620 SCF= 59 Eeigen=-22284.1825620475429 (Hartree) NormRD= 0.0000000001617 SCF= 60 Eeigen=-22284.1825620488416 (Hartree) NormRD= 0.0000000001614 SCF= 61 Eeigen=-22284.1825620503150 (Hartree) NormRD= 0.0000000001610 SCF= 62 Eeigen=-22284.1825620517884 (Hartree) NormRD= 0.0000000001607 SCF= 63 Eeigen=-22284.1825620527343 (Hartree) NormRD= 0.0000000001604 SCF= 64 Eeigen=-22284.1825620543968 (Hartree) NormRD= 0.0000000001601 SCF= 65 Eeigen=-22284.1825620552845 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.6917534745862 n= 2 l= 0 -1011.9496625297677 n= 2 l= 1 -833.5317610519087 n= 3 l= 0 -263.2939482523803 n= 3 l= 1 -214.2397918219974 n= 3 l= 2 -171.7109985124342 n= 4 l= 0 -70.3523478062332 n= 4 l= 1 -54.1464778999399 n= 4 l= 2 -38.0313743226603 n= 4 l= 3 -21.7410367102856 n= 5 l= 0 -16.0938893169418 n= 5 l= 1 -10.7822779030260 n= 5 l= 2 -5.2379155955063 n= 5 l= 3 -0.2083641758437 n= 6 l= 0 -2.1652885437907 n= 6 l= 1 -0.9500502979807 n= 7 l= 0 -0.1502479113991 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22284.1825620552845 Ekin = 42158.4285378231434 EHart = 13110.7627135929179 Exc = -544.0090969862374 Eec = -89941.5048552362423 Etot = Ekin + EHart + Exc + Eec Etot = -35216.3227008064205 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.16450737621216 l mu 0 1 -0.15741252430889 l mu 0 2 0.08462564448730 l mu 0 3 0.39663887950654 l mu 0 4 0.84174373021539 l mu 1 0 -0.94869564829196 l mu 1 1 -0.02097090312334 l mu 1 2 0.20076200410697 l mu 1 3 0.55526426340109 l mu 1 4 1.03930820631416 l mu 2 0 -0.02001355786496 l mu 2 1 0.14134665321367 l mu 2 2 0.42033420288284 l mu 2 3 0.82652860006056 l mu 2 4 1.35351480760832 l mu 3 0 -0.20084918157644 l mu 3 1 0.16525515896154 l mu 3 2 0.41786737598895 l mu 3 3 0.77883686402333 l mu 3 4 1.25057544406325 l mu 4 0 0.27417922144348 l mu 4 1 0.58847358884715 l mu 4 2 0.99969981561869 l mu 4 3 1.50274459613809 l mu 4 4 2.09889574809020 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5