*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3289.6167723448320 (Hartree) NormRD=13554.6291713278442 SCF= 2 Eeigen=-2805.5335783670034 (Hartree) NormRD=12796.3768164078447 SCF= 3 Eeigen=-2794.8139494406541 (Hartree) NormRD=12388.6927063351050 SCF= 4 Eeigen=-2826.6526414564787 (Hartree) NormRD=2011.0667172019389 SCF= 5 Eeigen=-2293.6249842134630 (Hartree) NormRD=363.7844081467146 SCF= 6 Eeigen=-2665.7470246713769 (Hartree) NormRD=187.2852827360071 SCF= 7 Eeigen=-2302.6063881770574 (Hartree) NormRD= 31.8996814900991 SCF= 8 Eeigen=-2500.3703668806961 (Hartree) NormRD= 9.9112334276067 SCF= 9 Eeigen=-2362.3459969098494 (Hartree) NormRD= 4.4108585261809 SCF= 10 Eeigen=-2454.4162846919644 (Hartree) NormRD= 2.2013354781942 SCF= 11 Eeigen=-2384.1265498073881 (Hartree) NormRD= 1.2321593277989 SCF= 12 Eeigen=-2436.6336001675036 (Hartree) NormRD= 0.7237065380594 SCF= 13 Eeigen=-2395.0116327493033 (Hartree) NormRD= 0.4445163619889 SCF= 14 Eeigen=-2427.4080024330424 (Hartree) NormRD= 0.2769353742539 SCF= 15 Eeigen=-2401.4046602223016 (Hartree) NormRD= 0.1757804252016 SCF= 16 Eeigen=-2421.9899366241020 (Hartree) NormRD= 0.1119664001608 SCF= 17 Eeigen=-2405.4070237923384 (Hartree) NormRD= 0.0719444362137 SCF= 18 Eeigen=-2418.6363846208774 (Hartree) NormRD= 0.0462435666672 SCF= 19 Eeigen=-2407.9716793489242 (Hartree) NormRD= 0.0298484845984 SCF= 20 Eeigen=-2416.5112091926990 (Hartree) NormRD= 0.0192522898876 SCF= 21 Eeigen=-2409.6293871882294 (Hartree) NormRD= 0.0124486300306 SCF= 22 Eeigen=-2415.1507787201222 (Hartree) NormRD= 0.0080482745741 SCF= 23 Eeigen=-2410.7024243074029 (Hartree) NormRD= 0.0052094101864 SCF= 24 Eeigen=-2414.2757351095702 (Hartree) NormRD= 0.0033700506366 SCF= 25 Eeigen=-2411.3980957276717 (Hartree) NormRD= 0.0021811176094 SCF= 26 Eeigen=-2413.7108355352111 (Hartree) NormRD= 0.0014116696414 SCF= 27 Eeigen=-2411.8485652311983 (Hartree) NormRD= 0.0009141597750 SCF= 28 Eeigen=-2413.3460548295120 (Hartree) NormRD= 0.0005916157397 SCF= 29 Eeigen=-2412.1406334838684 (Hartree) NormRD= 0.0003834199396 SCF= 30 Eeigen=-2413.1106318480061 (Hartree) NormRD= 0.0002484661022 SCF= 31 Eeigen=-2412.3297516782386 (Hartree) NormRD= 0.0001609013602 SCF= 32 Eeigen=-2412.9579241541792 (Hartree) NormRD= 0.0001041379324 SCF= 33 Eeigen=-2412.4524861395198 (Hartree) NormRD= 0.0000674359038 SCF= 34 Eeigen=-2412.8591607588210 (Hartree) NormRD= 0.0000437107262 SCF= 35 Eeigen=-2412.5316477635911 (Hartree) NormRD= 0.0000283436899 SCF= 36 Eeigen=-2412.7953721847457 (Hartree) NormRD= 0.0000183809912 SCF= 37 Eeigen=-2412.5829724543555 (Hartree) NormRD= 0.0000119210447 SCF= 38 Eeigen=-2412.7540120185963 (Hartree) NormRD= 0.0000077312315 SCF= 39 Eeigen=-2412.6162622573192 (Hartree) NormRD= 0.0000050141493 SCF= 40 Eeigen=-2412.7271909916135 (Hartree) NormRD= 0.0000032518900 SCF= 41 Eeigen=-2412.6378541513809 (Hartree) NormRD= 0.0000021090311 SCF= 42 Eeigen=-2412.7097974526459 (Hartree) NormRD= 0.0000013678026 SCF= 43 Eeigen=-2412.6518583544921 (Hartree) NormRD= 0.0000008870934 SCF= 44 Eeigen=-2412.6985173876037 (Hartree) NormRD= 0.0000005035888 SCF= 45 Eeigen=-2412.6628500808933 (Hartree) NormRD= 0.0000003333096 SCF= 46 Eeigen=-2412.6919397621937 (Hartree) NormRD= 0.0000002538698 SCF= 47 Eeigen=-2412.6671960070439 (Hartree) NormRD= 0.0000001650343 SCF= 48 Eeigen=-2412.6869427816414 (Hartree) NormRD= 0.0000001255660 SCF= 49 Eeigen=-2412.6706847256282 (Hartree) NormRD= 0.0000000693309 SCF= 50 Eeigen=-2412.6835671100953 (Hartree) NormRD= 0.0000000439131 SCF= 51 Eeigen=-2412.6731965200242 (Hartree) NormRD= 0.0000000284449 SCF= 52 Eeigen=-2412.6815421922383 (Hartree) NormRD= 0.0000000194936 SCF= 53 Eeigen=-2412.6745811742994 (Hartree) NormRD= 0.0000000128154 SCF= 54 Eeigen=-2412.6802159782205 (Hartree) NormRD= 0.0000000083815 SCF= 55 Eeigen=-2412.6756775139761 (Hartree) NormRD= 0.0000000054432 SCF= 56 Eeigen=-2412.6793336831815 (Hartree) NormRD= 0.0000000035323 SCF= 57 Eeigen=-2412.6763892045087 (Hartree) NormRD= 0.0000000022911 SCF= 58 Eeigen=-2412.6787605239333 (Hartree) NormRD= 0.0000000014860 SCF= 59 Eeigen=-2412.6768508325322 (Hartree) NormRD= 0.0000000009637 SCF= 60 Eeigen=-2412.6783887585734 (Hartree) NormRD= 0.0000000006250 SCF= 61 Eeigen=-2412.6771951360324 (Hartree) NormRD= 0.0000000003421 SCF= 62 Eeigen=-2412.6777471151627 (Hartree) NormRD= 0.0000000000026 SCF= 63 Eeigen=-2412.6777305948062 (Hartree) NormRD= 0.0000000000010 SCF= 64 Eeigen=-2412.6777305318865 (Hartree) NormRD= 0.0000000000010 SCF= 65 Eeigen=-2412.6777304691309 (Hartree) NormRD= 0.0000000000010 SCF= 66 Eeigen=-2412.6777304064854 (Hartree) NormRD= 0.0000000000010 SCF= 67 Eeigen=-2412.6777303439858 (Hartree) NormRD= 0.0000000000010 SCF= 68 Eeigen=-2412.6777302816567 (Hartree) NormRD= 0.0000000000010 SCF= 69 Eeigen=-2412.6777302194482 (Hartree) NormRD= 0.0000000000010 SCF= 70 Eeigen=-2412.6777301573575 (Hartree) NormRD= 0.0000000000010 SCF= 71 Eeigen=-2412.6777300954282 (Hartree) NormRD= 0.0000000000010 SCF= 72 Eeigen=-2412.6777300336398 (Hartree) NormRD= 0.0000000000010 SCF= 73 Eeigen=-2412.6777299719861 (Hartree) NormRD= 0.0000000000010 SCF= 74 Eeigen=-2412.6777299104801 (Hartree) NormRD= 0.0000000000010 SCF= 75 Eeigen=-2412.6777298491029 (Hartree) NormRD= 0.0000000000010 SCF= 76 Eeigen=-2412.6777297878716 (Hartree) NormRD= 0.0000000000010 SCF= 77 Eeigen=-2412.6777297267968 (Hartree) NormRD= 0.0000000000010 SCF= 78 Eeigen=-2412.6777296658388 (Hartree) NormRD= 0.0000000000010 SCF= 79 Eeigen=-2412.6777296050182 (Hartree) NormRD= 0.0000000000010 SCF= 80 Eeigen=-2412.6777295443076 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -723.9146740647273 n= 2 l= 0 -102.2697486751746 n= 2 l= 1 -91.8413377337644 n= 3 l= 0 -17.2525022193278 n= 3 l= 1 -13.8098444699332 n= 3 l= 2 -7.9679575939601 n= 4 l= 0 -2.2107531896446 n= 4 l= 1 -1.2874494707027 n= 4 l= 2 -0.0171209076033 n= 5 l= 0 0.0145972774613 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2412.6777295443076 Ekin = 4145.5568246207349 EHart = 1665.4295393725215 Exc = -119.4813042799894 Eec = -9730.7139765009633 Etot = Ekin + EHart + Exc + Eec Etot = -4039.2089167876961 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.20960298644913 l mu 0 1 0.00336465685300 l mu 0 2 1.00652371416998 l mu 0 3 2.53143603422869 l mu 0 4 4.45376673459739 l mu 1 0 -1.28473812432525 l mu 1 1 0.23123802162786 l mu 1 2 1.32566351070982 l mu 1 3 2.96968319508975 l mu 1 4 5.07902662920648 l mu 2 0 -0.01497108120279 l mu 2 1 0.68490057519498 l mu 2 2 1.90906880553137 l mu 2 3 3.63133939043229 l mu 2 4 5.82863519723364 l mu 3 0 0.70723539305530 l mu 3 1 1.62858300161242 l mu 3 2 3.00062927396273 l mu 3 3 4.91289647509975 l mu 3 4 7.35650349767297 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5