*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-23482.8693469332102 (Hartree) NormRD=435626.6302767973975 SCF= 2 Eeigen=-18897.7691640243356 (Hartree) NormRD=445344.4724641593057 SCF= 3 Eeigen=-17792.5799726387049 (Hartree) NormRD=412140.0298422881169 SCF= 4 Eeigen=-17800.4236772895019 (Hartree) NormRD=400767.5037959250039 SCF= 5 Eeigen=-18255.4541294089395 (Hartree) NormRD=187116.4226313997351 SCF= 6 Eeigen=-17451.7807394336342 (Hartree) NormRD=86759.7478743164829 SCF= 7 Eeigen=-17165.7436288628996 (Hartree) NormRD=40491.5491819685703 SCF= 8 Eeigen=-17012.9128159532302 (Hartree) NormRD=19092.0312089416511 SCF= 9 Eeigen=-16932.2098205177172 (Hartree) NormRD=9030.5807214988308 SCF= 10 Eeigen=-16895.3976260248928 (Hartree) NormRD=4284.3605148518172 SCF= 11 Eeigen=-16882.5390108277206 (Hartree) NormRD=2038.5228344082866 SCF= 12 Eeigen=-16881.1118553964225 (Hartree) NormRD=972.6751831305778 SCF= 13 Eeigen=-16884.0856870859789 (Hartree) NormRD=465.3657191501831 SCF= 14 Eeigen=-16887.9747796321462 (Hartree) NormRD=223.2155732769065 SCF= 15 Eeigen=-16891.3506085385197 (Hartree) NormRD=107.3181085343239 SCF= 16 Eeigen=-16893.8430083843996 (Hartree) NormRD= 51.7051546988263 SCF= 17 Eeigen=-16895.5304293634254 (Hartree) NormRD= 24.9564271469141 SCF= 18 Eeigen=-16896.6165995889096 (Hartree) NormRD= 12.0649874318514 SCF= 19 Eeigen=-16897.2954225689718 (Hartree) NormRD= 5.8411644939160 SCF= 20 Eeigen=-16897.7129952478208 (Hartree) NormRD= 2.8310784543642 SCF= 21 Eeigen=-16897.9662733356090 (Hartree) NormRD= 1.3735495271511 SCF= 22 Eeigen=-16898.1182704290113 (Hartree) NormRD= 0.6669782870966 SCF= 23 Eeigen=-16898.2088079288696 (Hartree) NormRD= 0.3241149740473 SCF= 24 Eeigen=-16898.2621135543814 (Hartree) NormRD= 0.1576006453071 SCF= 25 Eeigen=-16898.2930385293621 (Hartree) NormRD= 0.0766737748792 SCF= 26 Eeigen=-16898.3106032768228 (Hartree) NormRD= 0.0373188945879 SCF= 27 Eeigen=-16898.3202932224958 (Hartree) NormRD= 0.0181707086743 SCF= 28 Eeigen=-16898.3254060137006 (Hartree) NormRD= 0.0088501025560 SCF= 29 Eeigen=-16898.3279108857569 (Hartree) NormRD= 0.0043115546889 SCF= 30 Eeigen=-16898.3289789188457 (Hartree) NormRD= 0.0021009110612 SCF= 31 Eeigen=-16898.3292795839152 (Hartree) NormRD= 0.0010238855025 SCF= 32 Eeigen=-16898.3292089123970 (Hartree) NormRD= 0.0004990561830 SCF= 33 Eeigen=-16898.3289787428621 (Hartree) NormRD= 0.0002432697579 SCF= 34 Eeigen=-16898.3287032878980 (Hartree) NormRD= 0.0001185922152 SCF= 35 Eeigen=-16898.3284367038214 (Hartree) NormRD= 0.0000578153962 SCF= 36 Eeigen=-16898.3282035694574 (Hartree) NormRD= 0.0000281865353 SCF= 37 Eeigen=-16898.3280111675522 (Hartree) NormRD= 0.0000137417994 SCF= 38 Eeigen=-16898.3278582734129 (Hartree) NormRD= 0.0000066995102 SCF= 39 Eeigen=-16898.3277361869914 (Hartree) NormRD= 0.0000032661401 SCF= 40 Eeigen=-16898.3276450668527 (Hartree) NormRD= 0.0000015922655 SCF= 41 Eeigen=-16898.3275774652502 (Hartree) NormRD= 0.0000007762141 SCF= 42 Eeigen=-16898.3275277745706 (Hartree) NormRD= 0.0000003783716 SCF= 43 Eeigen=-16898.3275673022326 (Hartree) NormRD= 0.0000001844745 SCF= 44 Eeigen=-16898.3275585498523 (Hartree) NormRD= 0.0000000899333 SCF= 45 Eeigen=-16898.3274705239928 (Hartree) NormRD= 0.0000000438148 SCF= 46 Eeigen=-16898.3274406824748 (Hartree) NormRD= 0.0000000213512 SCF= 47 Eeigen=-16898.3274284104482 (Hartree) NormRD= 0.0000000104051 SCF= 48 Eeigen=-16898.3274220619205 (Hartree) NormRD= 0.0000000050705 SCF= 49 Eeigen=-16898.3274181666020 (Hartree) NormRD= 0.0000000024708 SCF= 50 Eeigen=-16898.3274155666149 (Hartree) NormRD= 0.0000000012039 SCF= 51 Eeigen=-16898.3274137806729 (Hartree) NormRD= 0.0000000005866 SCF= 52 Eeigen=-16898.3274125498901 (Hartree) NormRD= 0.0000000002858 SCF= 53 Eeigen=-16898.3274120558417 (Hartree) NormRD= 0.0000000001935 SCF= 54 Eeigen=-16898.3274119408707 (Hartree) NormRD= 0.0000000001744 SCF= 55 Eeigen=-16898.3274119198868 (Hartree) NormRD= 0.0000000001710 SCF= 56 Eeigen=-16898.3274119162816 (Hartree) NormRD= 0.0000000001704 SCF= 57 Eeigen=-16898.3274119140951 (Hartree) NormRD= 0.0000000001701 SCF= 58 Eeigen=-16898.3274119120106 (Hartree) NormRD= 0.0000000001697 SCF= 59 Eeigen=-16898.3274119098496 (Hartree) NormRD= 0.0000000001694 SCF= 60 Eeigen=-16898.3274119077832 (Hartree) NormRD= 0.0000000001690 SCF= 61 Eeigen=-16898.3274119056332 (Hartree) NormRD= 0.0000000001687 SCF= 62 Eeigen=-16898.3274119037924 (Hartree) NormRD= 0.0000000001684 SCF= 63 Eeigen=-16898.3274119013840 (Hartree) NormRD= 0.0000000001680 SCF= 64 Eeigen=-16898.3274118992995 (Hartree) NormRD= 0.0000000001677 SCF= 65 Eeigen=-16898.3274118971640 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.8956644795826 n= 2 l= 0 -752.6451076008339 n= 2 l= 1 -644.3748185919983 n= 3 l= 0 -189.5669572157436 n= 3 l= 1 -158.8306170391788 n= 3 l= 2 -127.0795752366675 n= 4 l= 0 -47.8160395721846 n= 4 l= 1 -37.5476493402798 n= 4 l= 2 -25.6001215641241 n= 4 l= 3 -12.8053855692238 n= 5 l= 0 -10.4968800989928 n= 5 l= 1 -7.2690330645001 n= 5 l= 2 -3.4473773035434 n= 5 l= 3 -0.0912348275662 n= 6 l= 0 -1.6181607317762 n= 6 l= 1 -0.8331771397374 n= 6 l= 2 -0.0918532214772 n= 7 l= 0 -0.1487797778347 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16898.3274118971640 Ekin = 30763.6045979270566 EHart = 10160.6877538710942 Exc = -448.7078484304585 Eec = -67387.4037585385086 Etot = Ekin + EHart + Exc + Eec Etot = -26911.8192551708162 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.61733653495447 l mu 0 1 -0.15221945634869 l mu 0 2 0.09756543302790 l mu 0 3 0.43243588981104 l mu 0 4 0.90240118750174 l mu 1 0 -0.83140539762563 l mu 1 1 -0.03257087915896 l mu 1 2 0.20404022698221 l mu 1 3 0.57595948056418 l mu 1 4 1.07966616902269 l mu 2 0 -3.43868060426423 l mu 2 1 -0.09301075715089 l mu 2 2 0.11631375897251 l mu 2 3 0.40638445857005 l mu 2 4 0.82783934670173 l mu 3 0 -0.08901480041228 l mu 3 1 0.15113559136056 l mu 3 2 0.40262674892906 l mu 3 3 0.76803238756897 l mu 3 4 1.24753835354227 l mu 4 0 0.25815153131503 l mu 4 1 0.55553548892639 l mu 4 2 0.94127042154933 l mu 4 3 1.41523437669184 l mu 4 4 1.98795172511844 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5