*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo6.5 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 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 100 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 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 6.50000 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=-3289.6458698745123 (Hartree) NormRD=13552.4110106546923 SCF= 2 Eeigen=-2805.5837630689125 (Hartree) NormRD=12796.3701318593703 SCF= 3 Eeigen=-2794.8814272683012 (Hartree) NormRD=12387.0120316358443 SCF= 4 Eeigen=-2804.6117418320046 (Hartree) NormRD=4200.6240133611964 SCF= 5 Eeigen=-2548.9873827099723 (Hartree) NormRD=1302.1002784454427 SCF= 6 Eeigen=-2466.1409015091149 (Hartree) NormRD=444.6987636846480 SCF= 7 Eeigen=-2435.8930669849778 (Hartree) NormRD=152.0629062028072 SCF= 8 Eeigen=-2425.9081074843798 (Hartree) NormRD= 52.1457227861815 SCF= 9 Eeigen=-2422.2905771486289 (Hartree) NormRD= 17.9701653113039 SCF= 10 Eeigen=-2420.4162596933038 (Hartree) NormRD= 6.2269291569452 SCF= 11 Eeigen=-2419.2053444478647 (Hartree) NormRD= 2.1683193517653 SCF= 12 Eeigen=-2418.4109486772368 (Hartree) NormRD= 0.7580240603088 SCF= 13 Eeigen=-2417.9038973114334 (Hartree) NormRD= 0.2657968862955 SCF= 14 Eeigen=-2417.5870879520398 (Hartree) NormRD= 0.0934371351393 SCF= 15 Eeigen=-2417.3926739160070 (Hartree) NormRD= 0.0329162391658 SCF= 16 Eeigen=-2417.2739809926306 (Hartree) NormRD= 0.0116157880134 SCF= 17 Eeigen=-2417.2024022073329 (Hartree) NormRD= 0.0041050542431 SCF= 18 Eeigen=-2417.1593474955989 (Hartree) NormRD= 0.0014524905901 SCF= 19 Eeigen=-2417.1335329742619 (Hartree) NormRD= 0.0005144473076 SCF= 20 Eeigen=-2417.1180825765828 (Hartree) NormRD= 0.0001823566571 SCF= 21 Eeigen=-2417.1088585551029 (Hartree) NormRD= 0.0000646828932 SCF= 22 Eeigen=-2417.1033513881075 (Hartree) NormRD= 0.0000229554397 SCF= 23 Eeigen=-2417.1000727141145 (Hartree) NormRD= 0.0000081500777 SCF= 24 Eeigen=-2417.0981214976364 (Hartree) NormRD= 0.0000028945169 SCF= 25 Eeigen=-2417.0969614870141 (Hartree) NormRD= 0.0000010282386 SCF= 26 Eeigen=-2417.0962725260215 (Hartree) NormRD= 0.0000003653308 SCF= 27 Eeigen=-2417.0958637197750 (Hartree) NormRD= 0.0000001298164 SCF= 28 Eeigen=-2417.0956253748318 (Hartree) NormRD= 0.0000000461330 SCF= 29 Eeigen=-2417.0954779899071 (Hartree) NormRD= 0.0000000163939 SCF= 30 Eeigen=-2417.0953930622500 (Hartree) NormRD= 0.0000000058261 SCF= 31 Eeigen=-2417.0953428015273 (Hartree) NormRD= 0.0000000020705 SCF= 32 Eeigen=-2417.0953131028577 (Hartree) NormRD= 0.0000000007358 SCF= 33 Eeigen=-2417.0952955732218 (Hartree) NormRD= 0.0000000002615 SCF= 34 Eeigen=-2417.0952879682782 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2417.0952865812033 (Hartree) NormRD= 0.0000000001099 SCF= 36 Eeigen=-2417.0952864162291 (Hartree) NormRD= 0.0000000001077 SCF= 37 Eeigen=-2417.0952863983152 (Hartree) NormRD= 0.0000000001074 SCF= 38 Eeigen=-2417.0952863818743 (Hartree) NormRD= 0.0000000001072 SCF= 39 Eeigen=-2417.0952863655048 (Hartree) NormRD= 0.0000000001070 SCF= 40 Eeigen=-2417.0952863491252 (Hartree) NormRD= 0.0000000001068 SCF= 41 Eeigen=-2417.0952863327620 (Hartree) NormRD= 0.0000000001066 SCF= 42 Eeigen=-2417.0952863164043 (Hartree) NormRD= 0.0000000001063 SCF= 43 Eeigen=-2417.0952863000721 (Hartree) NormRD= 0.0000000001061 SCF= 44 Eeigen=-2417.0952862837776 (Hartree) NormRD= 0.0000000001059 SCF= 45 Eeigen=-2417.0952862674726 (Hartree) NormRD= 0.0000000001057 SCF= 46 Eeigen=-2417.0952862512331 (Hartree) NormRD= 0.0000000001055 SCF= 47 Eeigen=-2417.0952862349272 (Hartree) NormRD= 0.0000000001053 SCF= 48 Eeigen=-2417.0952862187028 (Hartree) NormRD= 0.0000000001051 SCF= 49 Eeigen=-2417.0952862024565 (Hartree) NormRD= 0.0000000001048 SCF= 50 Eeigen=-2417.0952861862552 (Hartree) NormRD= 0.0000000001046 SCF= 51 Eeigen=-2417.0952861700707 (Hartree) NormRD= 0.0000000001044 SCF= 52 Eeigen=-2417.0952861538749 (Hartree) NormRD= 0.0000000001042 SCF= 53 Eeigen=-2417.0952861377186 (Hartree) NormRD= 0.0000000001040 SCF= 54 Eeigen=-2417.0952861215706 (Hartree) NormRD= 0.0000000001038 SCF= 55 Eeigen=-2417.0952861054739 (Hartree) NormRD= 0.0000000001036 SCF= 56 Eeigen=-2417.0952860893367 (Hartree) NormRD= 0.0000000001034 SCF= 57 Eeigen=-2417.0952860732409 (Hartree) NormRD= 0.0000000001032 SCF= 58 Eeigen=-2417.0952860571683 (Hartree) NormRD= 0.0000000001030 SCF= 59 Eeigen=-2417.0952860411294 (Hartree) NormRD= 0.0000000001028 SCF= 60 Eeigen=-2417.0952860250754 (Hartree) NormRD= 0.0000000001025 SCF= 61 Eeigen=-2417.0952860090456 (Hartree) NormRD= 0.0000000001023 SCF= 62 Eeigen=-2417.0952859930130 (Hartree) NormRD= 0.0000000001021 SCF= 63 Eeigen=-2417.0952859770523 (Hartree) NormRD= 0.0000000001019 SCF= 64 Eeigen=-2417.0952859610625 (Hartree) NormRD= 0.0000000001017 SCF= 65 Eeigen=-2417.0952859450936 (Hartree) NormRD= 0.0000000001015 SCF= 66 Eeigen=-2417.0952859291506 (Hartree) NormRD= 0.0000000001013 SCF= 67 Eeigen=-2417.0952859132035 (Hartree) NormRD= 0.0000000001011 SCF= 68 Eeigen=-2417.0952858972937 (Hartree) NormRD= 0.0000000001009 SCF= 69 Eeigen=-2417.0952858814085 (Hartree) NormRD= 0.0000000001007 SCF= 70 Eeigen=-2417.0952858655160 (Hartree) NormRD= 0.0000000001005 SCF= 71 Eeigen=-2417.0952858496489 (Hartree) NormRD= 0.0000000001003 SCF= 72 Eeigen=-2417.0952858337942 (Hartree) NormRD= 0.0000000001001 SCF= 73 Eeigen=-2417.0952858180058 (Hartree) NormRD= 0.0000000000999 SCF= 74 Eeigen=-2417.0952858021583 (Hartree) NormRD= 0.0000000000997 SCF= 75 Eeigen=-2417.0952857863590 (Hartree) NormRD= 0.0000000000995 SCF= 76 Eeigen=-2417.0952857705765 (Hartree) NormRD= 0.0000000000993 SCF= 77 Eeigen=-2417.0952857548032 (Hartree) NormRD= 0.0000000000991 SCF= 78 Eeigen=-2417.0952857390912 (Hartree) NormRD= 0.0000000000989 SCF= 79 Eeigen=-2417.0952857233283 (Hartree) NormRD= 0.0000000000987 SCF= 80 Eeigen=-2417.0952857076045 (Hartree) NormRD= 0.0000000000985 SCF= 81 Eeigen=-2417.0952856919012 (Hartree) NormRD= 0.0000000000983 SCF= 82 Eeigen=-2417.0952856762533 (Hartree) NormRD= 0.0000000000981 SCF= 83 Eeigen=-2417.0952856605536 (Hartree) NormRD= 0.0000000000979 SCF= 84 Eeigen=-2417.0952856449107 (Hartree) NormRD= 0.0000000000977 SCF= 85 Eeigen=-2417.0952856292643 (Hartree) NormRD= 0.0000000000975 SCF= 86 Eeigen=-2417.0952856136350 (Hartree) NormRD= 0.0000000000973 SCF= 87 Eeigen=-2417.0952855980477 (Hartree) NormRD= 0.0000000000971 SCF= 88 Eeigen=-2417.0952855824421 (Hartree) NormRD= 0.0000000000969 SCF= 89 Eeigen=-2417.0952855668916 (Hartree) NormRD= 0.0000000000967 SCF= 90 Eeigen=-2417.0952855513119 (Hartree) NormRD= 0.0000000000965 SCF= 91 Eeigen=-2417.0952855357718 (Hartree) NormRD= 0.0000000000963 SCF= 92 Eeigen=-2417.0952855202436 (Hartree) NormRD= 0.0000000000961 SCF= 93 Eeigen=-2417.0952855047371 (Hartree) NormRD= 0.0000000000959 SCF= 94 Eeigen=-2417.0952854892425 (Hartree) NormRD= 0.0000000000957 SCF= 95 Eeigen=-2417.0952854738121 (Hartree) NormRD= 0.0000000000955 SCF= 96 Eeigen=-2417.0952854583065 (Hartree) NormRD= 0.0000000000953 SCF= 97 Eeigen=-2417.0952854428647 (Hartree) NormRD= 0.0000000000952 SCF= 98 Eeigen=-2417.0952854274733 (Hartree) NormRD= 0.0000000000950 SCF= 99 Eeigen=-2417.0952854120201 (Hartree) NormRD= 0.0000000000948 SCF= 100 Eeigen=-2417.0952853966219 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0341545014187 n= 2 l= 0 -102.3817370039822 n= 2 l= 1 -91.9528353909068 n= 3 l= 0 -17.3604103418317 n= 3 l= 1 -13.9183814078131 n= 3 l= 2 -8.0755785281520 n= 4 l= 0 -2.3093326683456 n= 4 l= 1 -1.3829032785646 n= 4 l= 2 -0.1060050152577 n= 5 l= 0 -0.1134855439498 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2417.0952853966219 Ekin = 4144.8686713550314 EHart = 1661.1988311713812 Exc = -119.3445189716869 Eec = -9726.1597013513874 Etot = Ekin + EHart + Exc + Eec Etot = -4039.4367177966615 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.30815015583050 l mu 0 1 -0.12112639128425 l mu 0 2 0.41305921968861 l mu 0 3 1.25252622431628 l mu 0 4 2.37712356100442 l mu 1 0 -1.38009562836254 l mu 1 1 0.04351975123273 l mu 1 2 0.60693333557263 l mu 1 3 1.50429337170865 l mu 1 4 2.69907522121566 l mu 2 0 -0.10414938154473 l mu 2 1 0.32128498626773 l mu 2 2 0.98979977252000 l mu 2 3 1.95153319396934 l mu 2 4 3.19456045687592 l mu 3 0 0.41256260823948 l mu 3 1 0.96670200935681 l mu 3 2 1.73669853484414 l mu 3 3 2.78538839713462 l mu 3 4 4.13254180274844 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5