*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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=-4414.2481247030000 (Hartree) NormRD=30345.2062348576183 SCF= 2 Eeigen=-4411.9350729968246 (Hartree) NormRD=30316.1335242118002 SCF= 3 Eeigen=-4541.5896616131586 (Hartree) NormRD=10267.2051696368071 SCF= 4 Eeigen=-4410.6379773015879 (Hartree) NormRD=3508.9992879594442 SCF= 5 Eeigen=-4128.4585961217535 (Hartree) NormRD=1047.1952222329326 SCF= 6 Eeigen=-4055.5628196840030 (Hartree) NormRD=432.3703857194650 SCF= 7 Eeigen=-3993.9313610046370 (Hartree) NormRD=144.7725612157340 SCF= 8 Eeigen=-3968.5714403832494 (Hartree) NormRD= 49.4992495182089 SCF= 9 Eeigen=-3952.1136209406036 (Hartree) NormRD= 18.3892490378669 SCF= 10 Eeigen=-3945.0432950568393 (Hartree) NormRD= 6.3846337322278 SCF= 11 Eeigen=-3941.7288035954948 (Hartree) NormRD= 2.2265510946735 SCF= 12 Eeigen=-3940.0327517537712 (Hartree) NormRD= 0.7786301381559 SCF= 13 Eeigen=-3939.1338631348453 (Hartree) NormRD= 0.2729160114693 SCF= 14 Eeigen=-3938.6480221025136 (Hartree) NormRD= 0.0957961926677 SCF= 15 Eeigen=-3938.3820588752810 (Hartree) NormRD= 0.0336766787583 SCF= 16 Eeigen=-3938.2344089342978 (Hartree) NormRD= 0.0118534708756 SCF= 17 Eeigen=-3938.1517210444267 (Hartree) NormRD= 0.0041771505051 SCF= 18 Eeigen=-3938.1050039469228 (Hartree) NormRD= 0.0014736459276 SCF= 19 Eeigen=-3938.0783942619983 (Hartree) NormRD= 0.0005204137109 SCF= 20 Eeigen=-3938.0631285929148 (Hartree) NormRD= 0.0001839553772 SCF= 21 Eeigen=-3938.0543135282219 (Hartree) NormRD= 0.0000650804964 SCF= 22 Eeigen=-3938.0491949796397 (Hartree) NormRD= 0.0000230425615 SCF= 23 Eeigen=-3938.0462085516992 (Hartree) NormRD= 0.0000081643152 SCF= 24 Eeigen=-3938.0444589748672 (Hartree) NormRD= 0.0000028945858 SCF= 25 Eeigen=-3938.0434304621481 (Hartree) NormRD= 0.0000010268347 SCF= 26 Eeigen=-3938.0428240996944 (Hartree) NormRD= 0.0000003644463 SCF= 27 Eeigen=-3938.0424657710155 (Hartree) NormRD= 0.0000001294072 SCF= 28 Eeigen=-3938.0422536093429 (Hartree) NormRD= 0.0000000459674 SCF= 29 Eeigen=-3938.0421277966543 (Hartree) NormRD= 0.0000000163338 SCF= 30 Eeigen=-3938.0420530977253 (Hartree) NormRD= 0.0000000058056 SCF= 31 Eeigen=-3938.0420087044008 (Hartree) NormRD= 0.0000000020640 SCF= 32 Eeigen=-3938.0419823025522 (Hartree) NormRD= 0.0000000007339 SCF= 33 Eeigen=-3938.0419665923814 (Hartree) NormRD= 0.0000000002610 SCF= 34 Eeigen=-3938.0419597289165 (Hartree) NormRD= 0.0000000001293 SCF= 35 Eeigen=-3938.0419584694073 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3938.0419583191915 (Hartree) NormRD= 0.0000000001079 SCF= 37 Eeigen=-3938.0419583028151 (Hartree) NormRD= 0.0000000001076 SCF= 38 Eeigen=-3938.0419582878376 (Hartree) NormRD= 0.0000000001074 SCF= 39 Eeigen=-3938.0419582728518 (Hartree) NormRD= 0.0000000001072 SCF= 40 Eeigen=-3938.0419582578738 (Hartree) NormRD= 0.0000000001070 SCF= 41 Eeigen=-3938.0419582429540 (Hartree) NormRD= 0.0000000001068 SCF= 42 Eeigen=-3938.0419582280215 (Hartree) NormRD= 0.0000000001066 SCF= 43 Eeigen=-3938.0419582130999 (Hartree) NormRD= 0.0000000001063 SCF= 44 Eeigen=-3938.0419581981932 (Hartree) NormRD= 0.0000000001061 SCF= 45 Eeigen=-3938.0419581832921 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.6496385355135 n= 2 l= 0 -169.0768966202373 n= 2 l= 1 -152.0504603983220 n= 3 l= 0 -33.0723501604836 n= 3 l= 1 -27.5522047468262 n= 3 l= 2 -18.8835336046598 n= 4 l= 0 -5.3845718854502 n= 4 l= 1 -3.6910138329932 n= 4 l= 2 -1.1799069663002 n= 5 l= 0 -0.4355232049451 n= 5 l= 1 -0.1358392638614 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3938.0419581832921 Ekin = 6781.2752516382561 EHart = 2592.6379816672838 Exc = -164.9664962718003 Eec = -15685.8081558458725 Etot = Ekin + EHart + Exc + Eec Etot = -6476.8614188121328 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.43447194304604 l mu 0 1 0.26695710535743 l mu 0 2 1.16058160019238 l mu 0 3 2.37872543422977 l mu 0 4 3.80904048484599 l mu 1 0 -0.13434895440694 l mu 1 1 0.46252911953615 l mu 1 2 1.38277205496630 l mu 1 3 2.54703267057029 l mu 1 4 3.91400599449154 l mu 2 0 -1.17425670943898 l mu 2 1 0.22363447557948 l mu 2 2 0.87830424228130 l mu 2 3 1.91829016035810 l mu 2 4 3.30867085148704 l mu 3 0 0.46017580475535 l mu 3 1 0.99109285935231 l mu 3 2 1.70919232693127 l mu 3 3 2.78187714348435 l mu 3 4 4.23092209175815 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5