*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 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 7.00000 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=-34437.2898556189612 (Hartree) NormRD=828290.7578742791666 SCF= 2 Eeigen=-27408.3277456328069 (Hartree) NormRD=809812.3316843385110 SCF= 3 Eeigen=-23943.2865107504513 (Hartree) NormRD=690114.7530545738991 SCF= 4 Eeigen=-23594.0317780834230 (Hartree) NormRD=324584.3221264815656 SCF= 5 Eeigen=-23225.8998109728200 (Hartree) NormRD=152661.4451285088435 SCF= 6 Eeigen=-23019.3374428387178 (Hartree) NormRD=72183.2033109780750 SCF= 7 Eeigen=-22898.3658769440663 (Hartree) NormRD=34261.5891795695570 SCF= 8 Eeigen=-22843.7504061264590 (Hartree) NormRD=16318.8008197854870 SCF= 9 Eeigen=-22830.6823584727244 (Hartree) NormRD=7797.5523314496177 SCF= 10 Eeigen=-22836.9482778484962 (Hartree) NormRD=3737.1693061985266 SCF= 11 Eeigen=-22847.4811391012699 (Hartree) NormRD=1796.2806165346922 SCF= 12 Eeigen=-22855.4531590714141 (Hartree) NormRD=865.6073805105050 SCF= 13 Eeigen=-22859.8631016531763 (Hartree) NormRD=418.0369571691678 SCF= 14 Eeigen=-22861.8198085917247 (Hartree) NormRD=202.2378077389043 SCF= 15 Eeigen=-22862.4485256763328 (Hartree) NormRD= 97.9776002495970 SCF= 16 Eeigen=-22862.4517814566607 (Hartree) NormRD= 47.5201786102100 SCF= 17 Eeigen=-22862.2082436022356 (Hartree) NormRD= 23.0690497166948 SCF= 18 Eeigen=-22861.9019672824470 (Hartree) NormRD= 11.2075857511330 SCF= 19 Eeigen=-22861.6117763939510 (Hartree) NormRD= 5.4487149404018 SCF= 20 Eeigen=-22861.3677446534748 (Hartree) NormRD= 2.6501799156672 SCF= 21 Eeigen=-22861.1736047731683 (Hartree) NormRD= 1.2895742189341 SCF= 22 Eeigen=-22861.0252197074988 (Hartree) NormRD= 0.6277353045520 SCF= 23 Eeigen=-22860.9142571238554 (Hartree) NormRD= 0.3056602359335 SCF= 24 Eeigen=-22860.8326066433001 (Hartree) NormRD= 0.1488711493483 SCF= 25 Eeigen=-22860.7732005809303 (Hartree) NormRD= 0.0725222808049 SCF= 26 Eeigen=-22860.7303026865484 (Hartree) NormRD= 0.0353349330831 SCF= 27 Eeigen=-22860.6995168958347 (Hartree) NormRD= 0.0172184477160 SCF= 28 Eeigen=-22860.6775230161111 (Hartree) NormRD= 0.0083912634854 SCF= 29 Eeigen=-22860.6618942830646 (Hartree) NormRD= 0.0040897174373 SCF= 30 Eeigen=-22860.6508065444505 (Hartree) NormRD= 0.0019933399419 SCF= 31 Eeigen=-22860.6429665518735 (Hartree) NormRD= 0.0009715911925 SCF= 32 Eeigen=-22860.6374051847270 (Hartree) NormRD= 0.0004735776315 SCF= 33 Eeigen=-22860.6335038074576 (Hartree) NormRD= 0.0002308337447 SCF= 34 Eeigen=-22860.6307589232129 (Hartree) NormRD= 0.0001125127134 SCF= 35 Eeigen=-22860.6288311097560 (Hartree) NormRD= 0.0000548394868 SCF= 36 Eeigen=-22860.6274790843563 (Hartree) NormRD= 0.0000267282558 SCF= 37 Eeigen=-22860.6265321437204 (Hartree) NormRD= 0.0000130265654 SCF= 38 Eeigen=-22860.6258697563462 (Hartree) NormRD= 0.0000063484609 SCF= 39 Eeigen=-22860.6254069734605 (Hartree) NormRD= 0.0000030937002 SCF= 40 Eeigen=-22860.6250885259433 (Hartree) NormRD= 0.0000015075432 SCF= 41 Eeigen=-22860.6248651564856 (Hartree) NormRD= 0.0000007345707 SCF= 42 Eeigen=-22860.6247096688567 (Hartree) NormRD= 0.0000003579207 SCF= 43 Eeigen=-22860.6245970107884 (Hartree) NormRD= 0.0000001743778 SCF= 44 Eeigen=-22860.6245201148522 (Hartree) NormRD= 0.0000000849512 SCF= 45 Eeigen=-22860.6244666963612 (Hartree) NormRD= 0.0000000413826 SCF= 46 Eeigen=-22860.6244296627810 (Hartree) NormRD= 0.0000000201575 SCF= 47 Eeigen=-22860.6244040174133 (Hartree) NormRD= 0.0000000098180 SCF= 48 Eeigen=-22860.6243862786687 (Hartree) NormRD= 0.0000000047817 SCF= 49 Eeigen=-22860.6243740231184 (Hartree) NormRD= 0.0000000023287 SCF= 50 Eeigen=-22860.6243655650287 (Hartree) NormRD= 0.0000000011340 SCF= 51 Eeigen=-22860.6243597350222 (Hartree) NormRD= 0.0000000005522 SCF= 52 Eeigen=-22860.6243557207490 (Hartree) NormRD= 0.0000000002689 SCF= 53 Eeigen=-22860.6243541964323 (Hartree) NormRD= 0.0000000001866 SCF= 54 Eeigen=-22860.6243538574672 (Hartree) NormRD= 0.0000000001702 SCF= 55 Eeigen=-22860.6243537973351 (Hartree) NormRD= 0.0000000001674 SCF= 56 Eeigen=-22860.6243537870068 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-22860.6243537798255 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22860.6243537726659 (Hartree) NormRD= 0.0000000001662 SCF= 59 Eeigen=-22860.6243537654445 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-22860.6243537585142 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22860.6243537511364 (Hartree) NormRD= 0.0000000001652 SCF= 62 Eeigen=-22860.6243537442315 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-22860.6243537369519 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22860.6243537299524 (Hartree) NormRD= 0.0000000001642 SCF= 65 Eeigen=-22860.6243537227929 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.6645265846510 n= 2 l= 0 -1040.3150487466073 n= 2 l= 1 -854.0267602970907 n= 3 l= 0 -271.4003714649654 n= 3 l= 1 -220.2699647504824 n= 3 l= 2 -176.5035663776982 n= 4 l= 0 -72.8196958397554 n= 4 l= 1 -55.9303471448559 n= 4 l= 2 -39.3409568665154 n= 4 l= 3 -22.6829514990522 n= 5 l= 0 -16.6769009104070 n= 5 l= 1 -11.1235103708094 n= 5 l= 2 -5.3894275460924 n= 5 l= 3 -0.1903707303428 n= 6 l= 0 -2.1930545587202 n= 6 l= 1 -0.9307849333918 n= 7 l= 0 -0.1154667091048 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22860.6243537227929 Ekin = 43399.4470966485314 EHart = 13439.5701371955056 Exc = -554.1580691918832 Eec = -92403.0845861559501 Etot = Ekin + EHart + Exc + Eec Etot = -36118.2254215037974 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.19223861456962 l mu 0 1 -0.12545185632150 l mu 0 2 0.34025746145309 l mu 0 3 1.06820086521600 l mu 0 4 2.04139516590724 l mu 1 0 -0.92949589311279 l mu 1 1 0.05999801611596 l mu 1 2 0.58780653265913 l mu 1 3 1.40169542840631 l mu 1 4 2.46386289601338 l mu 2 0 0.02629539356896 l mu 2 1 0.37280275810329 l mu 2 2 1.00988014149093 l mu 2 3 1.90941529713373 l mu 2 4 3.04974139147849 l mu 3 0 -0.18250761009035 l mu 3 1 0.35266237570954 l mu 3 2 0.89514849601837 l mu 3 3 1.67221636081243 l mu 3 4 2.70159108351741 l mu 4 0 0.56716819962224 l mu 4 1 1.21268522488940 l mu 4 2 2.03374366649069 l mu 4 3 3.04904880111614 l mu 4 4 4.28703420288676 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5