*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 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 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 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 6.00000 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=-14658.7828379363928 (Hartree) NormRD=215405.4964297316037 SCF= 2 Eeigen=-12535.1527763764698 (Hartree) NormRD=219395.2539046338934 SCF= 3 Eeigen=-12310.0877218134920 (Hartree) NormRD=206199.8536362742016 SCF= 4 Eeigen=-12322.5244387035837 (Hartree) NormRD=199142.9544794733229 SCF= 5 Eeigen=-12637.7415478339026 (Hartree) NormRD=93525.0780486805888 SCF= 6 Eeigen=-12221.1991520113515 (Hartree) NormRD=41008.4819886202458 SCF= 7 Eeigen=-11496.0016107225820 (Hartree) NormRD=20133.3098950675230 SCF= 8 Eeigen=-11373.8982449887408 (Hartree) NormRD=9447.2247821928395 SCF= 9 Eeigen=-11317.0147588180025 (Hartree) NormRD=4446.4479018250031 SCF= 10 Eeigen=-11294.8768334053111 (Hartree) NormRD=2100.0647919816943 SCF= 11 Eeigen=-11288.9784577762966 (Hartree) NormRD=995.4668871738144 SCF= 12 Eeigen=-11289.4779733428368 (Hartree) NormRD=473.5425729977390 SCF= 13 Eeigen=-11291.7165413815455 (Hartree) NormRD=226.0115129830622 SCF= 14 Eeigen=-11293.7671922033205 (Hartree) NormRD=108.1947655981937 SCF= 15 Eeigen=-11295.0973677816401 (Hartree) NormRD= 51.9346278804514 SCF= 16 Eeigen=-11295.7795584869527 (Hartree) NormRD= 24.9887852118665 SCF= 17 Eeigen=-11296.0375276460964 (Hartree) NormRD= 12.0479309497630 SCF= 18 Eeigen=-11296.0621980137221 (Hartree) NormRD= 5.8190989548528 SCF= 19 Eeigen=-11295.9780524528815 (Hartree) NormRD= 2.8149180983326 SCF= 20 Eeigen=-11295.8553888821098 (Hartree) NormRD= 1.3634719721720 SCF= 21 Eeigen=-11295.7294431431983 (Hartree) NormRD= 0.6611475223602 SCF= 22 Eeigen=-11295.6157248639211 (Hartree) NormRD= 0.3209861490163 SCF= 23 Eeigen=-11295.5203453636823 (Hartree) NormRD= 0.1559128999702 SCF= 24 Eeigen=-11295.4434768726569 (Hartree) NormRD= 0.0757813440315 SCF= 25 Eeigen=-11295.3833304207947 (Hartree) NormRD= 0.0368534834479 SCF= 26 Eeigen=-11295.3371794311897 (Hartree) NormRD= 0.0179303835915 SCF= 27 Eeigen=-11295.3023798831491 (Hartree) NormRD= 0.0087268871433 SCF= 28 Eeigen=-11295.2763364448801 (Hartree) NormRD= 0.0042487243465 SCF= 29 Eeigen=-11295.2571329510356 (Hartree) NormRD= 0.0020690037243 SCF= 30 Eeigen=-11295.2430545452335 (Hartree) NormRD= 0.0010077332769 SCF= 31 Eeigen=-11295.2327980489972 (Hartree) NormRD= 0.0004909007898 SCF= 32 Eeigen=-11295.2253632461561 (Hartree) NormRD= 0.0002391608754 SCF= 33 Eeigen=-11295.2200038256724 (Hartree) NormRD= 0.0001165256985 SCF= 34 Eeigen=-11295.2161466865618 (Hartree) NormRD= 0.0000567778210 SCF= 35 Eeigen=-11295.2133851778217 (Hartree) NormRD= 0.0000276663251 SCF= 36 Eeigen=-11295.2114133036594 (Hartree) NormRD= 0.0000134813263 SCF= 37 Eeigen=-11295.2100089189425 (Hartree) NormRD= 0.0000065692552 SCF= 38 Eeigen=-11295.2090110366971 (Hartree) NormRD= 0.0000032010842 SCF= 39 Eeigen=-11295.2083034647076 (Hartree) NormRD= 0.0000015598092 SCF= 40 Eeigen=-11295.2078026725358 (Hartree) NormRD= 0.0000007600394 SCF= 41 Eeigen=-11295.2074488191847 (Hartree) NormRD= 0.0000003703295 SCF= 42 Eeigen=-11295.2071991646390 (Hartree) NormRD= 0.0000001804372 SCF= 43 Eeigen=-11295.2070232637980 (Hartree) NormRD= 0.0000000879120 SCF= 44 Eeigen=-11295.2068994805704 (Hartree) NormRD= 0.0000000428305 SCF= 45 Eeigen=-11295.2068124707166 (Hartree) NormRD= 0.0000000208660 SCF= 46 Eeigen=-11295.2067513723887 (Hartree) NormRD= 0.0000000101650 SCF= 47 Eeigen=-11295.2067085097224 (Hartree) NormRD= 0.0000000049517 SCF= 48 Eeigen=-11295.2066784661529 (Hartree) NormRD= 0.0000000024121 SCF= 49 Eeigen=-11295.2066574247165 (Hartree) NormRD= 0.0000000011749 SCF= 50 Eeigen=-11295.2066426990787 (Hartree) NormRD= 0.0000000005723 SCF= 51 Eeigen=-11295.2066324006573 (Hartree) NormRD= 0.0000000002787 SCF= 52 Eeigen=-11295.2066282818341 (Hartree) NormRD= 0.0000000001907 SCF= 53 Eeigen=-11295.2066273318414 (Hartree) NormRD= 0.0000000001727 SCF= 54 Eeigen=-11295.2066271595322 (Hartree) NormRD= 0.0000000001696 SCF= 55 Eeigen=-11295.2066271299500 (Hartree) NormRD= 0.0000000001690 SCF= 56 Eeigen=-11295.2066271112581 (Hartree) NormRD= 0.0000000001687 SCF= 57 Eeigen=-11295.2066270925698 (Hartree) NormRD= 0.0000000001684 SCF= 58 Eeigen=-11295.2066270739706 (Hartree) NormRD= 0.0000000001680 SCF= 59 Eeigen=-11295.2066270553460 (Hartree) NormRD= 0.0000000001677 SCF= 60 Eeigen=-11295.2066270367504 (Hartree) NormRD= 0.0000000001673 SCF= 61 Eeigen=-11295.2066270181131 (Hartree) NormRD= 0.0000000001670 SCF= 62 Eeigen=-11295.2066269995430 (Hartree) NormRD= 0.0000000001667 SCF= 63 Eeigen=-11295.2066269810166 (Hartree) NormRD= 0.0000000001663 SCF= 64 Eeigen=-11295.2066269623865 (Hartree) NormRD= 0.0000000001660 SCF= 65 Eeigen=-11295.2066269438801 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.2052669029536 n= 2 l= 0 -502.5674150111918 n= 2 l= 1 -438.4769491913834 n= 3 l= 0 -118.0126272709088 n= 3 l= 1 -99.3132707386499 n= 3 l= 2 -77.8306121703572 n= 4 l= 0 -25.2615121082948 n= 4 l= 1 -19.0975832022964 n= 4 l= 2 -11.2618014260862 n= 4 l= 3 -2.5141797323728 n= 5 l= 0 -3.6734914973834 n= 5 l= 1 -2.0447800493516 n= 5 l= 2 -0.2073061031468 n= 6 l= 0 -0.1820951263540 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11295.2066269438801 Ekin = 20480.8851517191179 EHart = 7181.4073045169234 Exc = -344.9311932169645 Eec = -45680.9933489089308 Etot = Ekin + EHart + Exc + Eec Etot = -18363.6320858898544 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.67189190080298 l mu 0 1 -0.23081285080029 l mu 0 2 0.38519233205055 l mu 0 3 1.29974985604000 l mu 0 4 2.53693247659229 l mu 1 0 -2.04211099343712 l mu 1 1 0.04892745231288 l mu 1 2 0.69320312725992 l mu 1 3 1.73778515837749 l mu 1 4 3.13360160779905 l mu 2 0 -0.20482639302577 l mu 2 1 0.38075769363533 l mu 2 2 1.17948872987274 l mu 2 3 2.33914086284700 l mu 2 4 3.83929805369240 l mu 3 0 0.50484784723003 l mu 3 1 1.13777917097869 l mu 3 2 2.00068564547060 l mu 3 3 3.14559991221515 l mu 3 4 4.61133359223419 l mu 4 0 0.82017979788975 l mu 4 1 1.70868057043990 l mu 4 2 2.83507173429355 l mu 4 3 4.21883733069945 l mu 4 4 5.89487501085820 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5