*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo6.0 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 2.079 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 6.00000 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=-3289.6367843140574 (Hartree) NormRD=13553.3628423315604 SCF= 2 Eeigen=-2805.5680799617812 (Hartree) NormRD=12796.3968825000684 SCF= 3 Eeigen=-2794.8611668377857 (Hartree) NormRD=12387.6797573244185 SCF= 4 Eeigen=-2804.6531862210745 (Hartree) NormRD=4200.2501439534872 SCF= 5 Eeigen=-2548.6547867193945 (Hartree) NormRD=1302.2526051544039 SCF= 6 Eeigen=-2466.0350762547782 (Hartree) NormRD=444.7275719416683 SCF= 7 Eeigen=-2435.8248383465589 (Hartree) NormRD=152.0722966976913 SCF= 8 Eeigen=-2425.7251177409516 (Hartree) NormRD= 52.1542293817891 SCF= 9 Eeigen=-2421.8856586342818 (Hartree) NormRD= 17.9752176010600 SCF= 10 Eeigen=-2419.8145384787181 (Hartree) NormRD= 6.2297671305870 SCF= 11 Eeigen=-2418.4764520360231 (Hartree) NormRD= 2.1694797550188 SCF= 12 Eeigen=-2417.6049646838924 (Hartree) NormRD= 0.7584647887415 SCF= 13 Eeigen=-2417.0508863655177 (Hartree) NormRD= 0.2659606656689 SCF= 14 Eeigen=-2416.7051793143701 (Hartree) NormRD= 0.0934975640552 SCF= 15 Eeigen=-2416.4929220895406 (Hartree) NormRD= 0.0329377227200 SCF= 16 Eeigen=-2416.3635301527565 (Hartree) NormRD= 0.0116237599891 SCF= 17 Eeigen=-2416.2851757789817 (Hartree) NormRD= 0.0041080152824 SCF= 18 Eeigen=-2416.2379183236358 (Hartree) NormRD= 0.0014537425499 SCF= 19 Eeigen=-2416.2091567001862 (Hartree) NormRD= 0.0005148927575 SCF= 20 Eeigen=-2416.1920467515793 (Hartree) NormRD= 0.0001825161668 SCF= 21 Eeigen=-2416.1818100403634 (Hartree) NormRD= 0.0000647398015 SCF= 22 Eeigen=-2416.1756933213683 (Hartree) NormRD= 0.0000229758336 SCF= 23 Eeigen=-2416.1720412873042 (Hartree) NormRD= 0.0000081573805 SCF= 24 Eeigen=-2416.1698610803774 (Hartree) NormRD= 0.0000028971280 SCF= 25 Eeigen=-2416.1685612379783 (Hartree) NormRD= 0.0000010291707 SCF= 26 Eeigen=-2416.1677869075002 (Hartree) NormRD= 0.0000003656628 SCF= 27 Eeigen=-2416.1673259936206 (Hartree) NormRD= 0.0000001299415 SCF= 28 Eeigen=-2416.1670475402134 (Hartree) NormRD= 0.0000000461712 SCF= 29 Eeigen=-2416.1668863589603 (Hartree) NormRD= 0.0000000164085 SCF= 30 Eeigen=-2416.1667916461047 (Hartree) NormRD= 0.0000000058313 SCF= 31 Eeigen=-2416.1667344097755 (Hartree) NormRD= 0.0000000020722 SCF= 32 Eeigen=-2416.1667004709452 (Hartree) NormRD= 0.0000000007364 SCF= 33 Eeigen=-2416.1666803689118 (Hartree) NormRD= 0.0000000002617 SCF= 34 Eeigen=-2416.1666716061568 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2416.1666700028140 (Hartree) NormRD= 0.0000000001098 SCF= 36 Eeigen=-2416.1666698120316 (Hartree) NormRD= 0.0000000001076 SCF= 37 Eeigen=-2416.1666697912760 (Hartree) NormRD= 0.0000000001074 SCF= 38 Eeigen=-2416.1666697723649 (Hartree) NormRD= 0.0000000001072 SCF= 39 Eeigen=-2416.1666697533965 (Hartree) NormRD= 0.0000000001070 SCF= 40 Eeigen=-2416.1666697344854 (Hartree) NormRD= 0.0000000001067 SCF= 41 Eeigen=-2416.1666697155929 (Hartree) NormRD= 0.0000000001065 SCF= 42 Eeigen=-2416.1666696967595 (Hartree) NormRD= 0.0000000001063 SCF= 43 Eeigen=-2416.1666696778611 (Hartree) NormRD= 0.0000000001061 SCF= 44 Eeigen=-2416.1666696590373 (Hartree) NormRD= 0.0000000001059 SCF= 45 Eeigen=-2416.1666696402426 (Hartree) NormRD= 0.0000000001057 SCF= 46 Eeigen=-2416.1666696214238 (Hartree) NormRD= 0.0000000001055 SCF= 47 Eeigen=-2416.1666696026964 (Hartree) NormRD= 0.0000000001052 SCF= 48 Eeigen=-2416.1666695838890 (Hartree) NormRD= 0.0000000001050 SCF= 49 Eeigen=-2416.1666695651775 (Hartree) NormRD= 0.0000000001048 SCF= 50 Eeigen=-2416.1666695464482 (Hartree) NormRD= 0.0000000001046 SCF= 51 Eeigen=-2416.1666695277568 (Hartree) NormRD= 0.0000000001044 SCF= 52 Eeigen=-2416.1666695090771 (Hartree) NormRD= 0.0000000001042 SCF= 53 Eeigen=-2416.1666694903984 (Hartree) NormRD= 0.0000000001040 SCF= 54 Eeigen=-2416.1666694717519 (Hartree) NormRD= 0.0000000001038 SCF= 55 Eeigen=-2416.1666694531314 (Hartree) NormRD= 0.0000000001036 SCF= 56 Eeigen=-2416.1666694345272 (Hartree) NormRD= 0.0000000001034 SCF= 57 Eeigen=-2416.1666694159621 (Hartree) NormRD= 0.0000000001031 SCF= 58 Eeigen=-2416.1666693973975 (Hartree) NormRD= 0.0000000001029 SCF= 59 Eeigen=-2416.1666693788284 (Hartree) NormRD= 0.0000000001027 SCF= 60 Eeigen=-2416.1666693603229 (Hartree) NormRD= 0.0000000001025 SCF= 61 Eeigen=-2416.1666693418042 (Hartree) NormRD= 0.0000000001023 SCF= 62 Eeigen=-2416.1666693233260 (Hartree) NormRD= 0.0000000001021 SCF= 63 Eeigen=-2416.1666693048351 (Hartree) NormRD= 0.0000000001019 SCF= 64 Eeigen=-2416.1666692863841 (Hartree) NormRD= 0.0000000001017 SCF= 65 Eeigen=-2416.1666692679441 (Hartree) NormRD= 0.0000000001015 SCF= 66 Eeigen=-2416.1666692495533 (Hartree) NormRD= 0.0000000001013 SCF= 67 Eeigen=-2416.1666692311510 (Hartree) NormRD= 0.0000000001011 SCF= 68 Eeigen=-2416.1666692127551 (Hartree) NormRD= 0.0000000001009 SCF= 69 Eeigen=-2416.1666691944042 (Hartree) NormRD= 0.0000000001007 SCF= 70 Eeigen=-2416.1666691760638 (Hartree) NormRD= 0.0000000001005 SCF= 71 Eeigen=-2416.1666691577266 (Hartree) NormRD= 0.0000000001003 SCF= 72 Eeigen=-2416.1666691394589 (Hartree) NormRD= 0.0000000001001 SCF= 73 Eeigen=-2416.1666691211531 (Hartree) NormRD= 0.0000000000999 SCF= 74 Eeigen=-2416.1666691028872 (Hartree) NormRD= 0.0000000000997 SCF= 75 Eeigen=-2416.1666690846446 (Hartree) NormRD= 0.0000000000995 SCF= 76 Eeigen=-2416.1666690664160 (Hartree) NormRD= 0.0000000000993 SCF= 77 Eeigen=-2416.1666690482284 (Hartree) NormRD= 0.0000000000991 SCF= 78 Eeigen=-2416.1666690300385 (Hartree) NormRD= 0.0000000000989 SCF= 79 Eeigen=-2416.1666690118564 (Hartree) NormRD= 0.0000000000987 SCF= 80 Eeigen=-2416.1666689936951 (Hartree) NormRD= 0.0000000000985 SCF= 81 Eeigen=-2416.1666689755775 (Hartree) NormRD= 0.0000000000983 SCF= 82 Eeigen=-2416.1666689574608 (Hartree) NormRD= 0.0000000000981 SCF= 83 Eeigen=-2416.1666689393701 (Hartree) NormRD= 0.0000000000979 SCF= 84 Eeigen=-2416.1666689212834 (Hartree) NormRD= 0.0000000000977 SCF= 85 Eeigen=-2416.1666689031867 (Hartree) NormRD= 0.0000000000975 SCF= 86 Eeigen=-2416.1666688851619 (Hartree) NormRD= 0.0000000000973 SCF= 87 Eeigen=-2416.1666688671521 (Hartree) NormRD= 0.0000000000971 SCF= 88 Eeigen=-2416.1666688491341 (Hartree) NormRD= 0.0000000000969 SCF= 89 Eeigen=-2416.1666688311361 (Hartree) NormRD= 0.0000000000967 SCF= 90 Eeigen=-2416.1666688132023 (Hartree) NormRD= 0.0000000000965 SCF= 91 Eeigen=-2416.1666687952134 (Hartree) NormRD= 0.0000000000963 SCF= 92 Eeigen=-2416.1666687773022 (Hartree) NormRD= 0.0000000000961 SCF= 93 Eeigen=-2416.1666687594034 (Hartree) NormRD= 0.0000000000959 SCF= 94 Eeigen=-2416.1666687415077 (Hartree) NormRD= 0.0000000000957 SCF= 95 Eeigen=-2416.1666687236316 (Hartree) NormRD= 0.0000000000955 SCF= 96 Eeigen=-2416.1666687057759 (Hartree) NormRD= 0.0000000000953 SCF= 97 Eeigen=-2416.1666686879344 (Hartree) NormRD= 0.0000000000951 SCF= 98 Eeigen=-2416.1666686700719 (Hartree) NormRD= 0.0000000000949 SCF= 99 Eeigen=-2416.1666686523076 (Hartree) NormRD= 0.0000000000947 SCF= 100 Eeigen=-2416.1666686345188 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0081943091616 n= 2 l= 0 -102.3582567301930 n= 2 l= 1 -91.9295002599473 n= 3 l= 0 -17.3378361821195 n= 3 l= 1 -13.8956089676450 n= 3 l= 2 -8.0531279626137 n= 4 l= 0 -2.2882673897394 n= 4 l= 1 -1.3623423470597 n= 4 l= 2 -0.0873453656695 n= 5 l= 0 -0.0888435096947 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2416.1666686345188 Ekin = 4145.0004473883673 EHart = 1662.0861835574258 Exc = -119.3720231607244 Eec = -9727.1017729741416 Etot = Ekin + EHart + Exc + Eec Etot = -4039.3871651890727 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.28709529832651 l mu 0 1 -0.09716764117542 l mu 0 2 0.54579109033674 l mu 0 3 1.55673480711321 l mu 0 4 2.88859103567625 l mu 1 0 -1.35956135088537 l mu 1 1 0.08198181076646 l mu 1 2 0.77100874606285 l mu 1 3 1.85208827056010 l mu 1 4 3.27655110746258 l mu 2 0 -0.08544414876400 l mu 2 1 0.40387499553947 l mu 2 2 1.20782395269400 l mu 2 3 2.35651307628256 l mu 2 4 3.83551168510155 l mu 3 0 0.48569391420053 l mu 3 1 1.13046146499485 l mu 3 2 2.04322720964438 l mu 3 3 3.29956479509379 l mu 3 4 4.91360959615430 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5