*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-568.8441250429011 (Hartree) NormRD= 1.8331682599386 SCF= 2 Eeigen=-568.1573243761189 (Hartree) NormRD= 1.6902234618969 SCF= 3 Eeigen=-567.9971459367970 (Hartree) NormRD= 1.6432347359739 SCF= 4 Eeigen=-565.9391510279387 (Hartree) NormRD= 0.4911035828523 SCF= 5 Eeigen=-564.7406185484135 (Hartree) NormRD= 0.2689839884350 SCF= 6 Eeigen=-561.1134746876274 (Hartree) NormRD= 0.0367583544004 SCF= 7 Eeigen=-561.2540586866725 (Hartree) NormRD= 0.0083501950453 SCF= 8 Eeigen=-561.0496627402773 (Hartree) NormRD= 0.0017683213310 SCF= 9 Eeigen=-561.0055966780469 (Hartree) NormRD= 0.0004017294254 SCF= 10 Eeigen=-560.9785163367827 (Hartree) NormRD= 0.0000921919418 SCF= 11 Eeigen=-560.9676831189300 (Hartree) NormRD= 0.0000215900874 SCF= 12 Eeigen=-560.9625688819920 (Hartree) NormRD= 0.0000051100827 SCF= 13 Eeigen=-560.9602670558093 (Hartree) NormRD= 0.0000012206037 SCF= 14 Eeigen=-560.9591974525591 (Hartree) NormRD= 0.0000002933634 SCF= 15 Eeigen=-560.9587009507532 (Hartree) NormRD= 0.0000000708425 SCF= 16 Eeigen=-560.9584672943752 (Hartree) NormRD= 0.0000000171672 SCF= 17 Eeigen=-560.9583574930722 (Hartree) NormRD= 0.0000000041716 SCF= 18 Eeigen=-560.9583060577805 (Hartree) NormRD= 0.0000000010160 SCF= 19 Eeigen=-560.9582811646030 (Hartree) NormRD= 0.0000000002478 SCF= 20 Eeigen=-560.9582693161752 (Hartree) NormRD= 0.0000000000605 SCF= 21 Eeigen=-560.9582679033091 (Hartree) NormRD= 0.0000000000463 SCF= 22 Eeigen=-560.9582678287705 (Hartree) NormRD= 0.0000000000456 SCF= 23 Eeigen=-560.9582678189147 (Hartree) NormRD= 0.0000000000455 SCF= 24 Eeigen=-560.9582678090610 (Hartree) NormRD= 0.0000000000454 SCF= 25 Eeigen=-560.9582677992232 (Hartree) NormRD= 0.0000000000453 SCF= 26 Eeigen=-560.9582677893919 (Hartree) NormRD= 0.0000000000452 SCF= 27 Eeigen=-560.9582677795761 (Hartree) NormRD= 0.0000000000452 SCF= 28 Eeigen=-560.9582677697612 (Hartree) NormRD= 0.0000000000451 SCF= 29 Eeigen=-560.9582677599608 (Hartree) NormRD= 0.0000000000450 SCF= 30 Eeigen=-560.9582677501726 (Hartree) NormRD= 0.0000000000449 SCF= 31 Eeigen=-560.9582677403948 (Hartree) NormRD= 0.0000000000448 SCF= 32 Eeigen=-560.9582677306296 (Hartree) NormRD= 0.0000000000447 SCF= 33 Eeigen=-560.9582677208632 (Hartree) NormRD= 0.0000000000446 SCF= 34 Eeigen=-560.9582677111154 (Hartree) NormRD= 0.0000000000445 SCF= 35 Eeigen=-560.9582677013759 (Hartree) NormRD= 0.0000000000444 SCF= 36 Eeigen=-560.9582676916481 (Hartree) NormRD= 0.0000000000443 SCF= 37 Eeigen=-560.9582676819298 (Hartree) NormRD= 0.0000000000443 SCF= 38 Eeigen=-560.9582676722174 (Hartree) NormRD= 0.0000000000442 SCF= 39 Eeigen=-560.9582676625232 (Hartree) NormRD= 0.0000000000441 SCF= 40 Eeigen=-560.9582676528345 (Hartree) NormRD= 0.0000000000440 SCF= 41 Eeigen=-560.9582676431520 (Hartree) NormRD= 0.0000000000439 SCF= 42 Eeigen=-560.9582676334910 (Hartree) NormRD= 0.0000000000438 SCF= 43 Eeigen=-560.9582676238282 (Hartree) NormRD= 0.0000000000437 SCF= 44 Eeigen=-560.9582676141790 (Hartree) NormRD= 0.0000000000436 SCF= 45 Eeigen=-560.9582676045393 (Hartree) NormRD= 0.0000000000435 SCF= 46 Eeigen=-560.9582675949127 (Hartree) NormRD= 0.0000000000435 SCF= 47 Eeigen=-560.9582675852748 (Hartree) NormRD= 0.0000000000434 SCF= 48 Eeigen=-560.9582675756875 (Hartree) NormRD= 0.0000000000433 SCF= 49 Eeigen=-560.9582675660855 (Hartree) NormRD= 0.0000000000432 SCF= 50 Eeigen=-560.9582675564982 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.4145939915477 n= 2 l= 0 -21.9529874924484 n= 2 l= 1 -18.3547228029117 n= 3 l= 0 -2.4338986384996 n= 3 l= 1 -1.4919589958322 n= 3 l= 2 -0.0727730363456 n= 4 l= 0 -0.0284487050031 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -560.9582675564982 Ekin = 954.3970103051853 EHart = 400.2129889336983 Exc = -43.2966625746808 Eec = -2258.4889291834684 Etot = Ekin + EHart + Exc + Eec Etot = -947.1755925192656 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.43107699094359 l mu 0 1 -0.02972517807782 l mu 0 2 0.93016871505665 l mu 0 3 2.44769249295268 l mu 0 4 4.45638647087311 l mu 1 0 -1.48771249917890 l mu 1 1 0.17285598208783 l mu 1 2 1.17465164522014 l mu 1 3 2.72499553508273 l mu 1 4 4.76769075147825 l mu 2 0 -0.06996145084723 l mu 2 1 0.55127968402545 l mu 2 2 1.63143708976019 l mu 2 3 3.20956892608728 l mu 2 4 5.29418498453311 l mu 3 0 0.75046495723301 l mu 3 1 1.77760738040295 l mu 3 2 3.17801671214136 l mu 3 3 5.00100615554588 l mu 3 4 7.26973966108365 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5