*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 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 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5479.7912936886332 (Hartree) NormRD=45705.6233018848143 SCF= 2 Eeigen=-5477.1015495730435 (Hartree) NormRD=45656.2874631770537 SCF= 3 Eeigen=-5658.0289358649916 (Hartree) NormRD=15281.3000515616077 SCF= 4 Eeigen=-5491.4805099396362 (Hartree) NormRD=5219.1869812808181 SCF= 5 Eeigen=-5110.0541455676866 (Hartree) NormRD=1623.1952431955401 SCF= 6 Eeigen=-5070.2686717031365 (Hartree) NormRD=564.3109613229427 SCF= 7 Eeigen=-5048.9175950582785 (Hartree) NormRD=196.6571623236742 SCF= 8 Eeigen=-5037.8624425440630 (Hartree) NormRD= 68.6828901118403 SCF= 9 Eeigen=-5032.2673456820476 (Hartree) NormRD= 24.0344829636929 SCF= 10 Eeigen=-5029.4143509069690 (Hartree) NormRD= 8.4260019380749 SCF= 11 Eeigen=-5027.9236848927685 (Hartree) NormRD= 2.9590463843220 SCF= 12 Eeigen=-5027.1265086151416 (Hartree) NormRD= 1.0406319755219 SCF= 13 Eeigen=-5026.6924066343754 (Hartree) NormRD= 0.3664683970447 SCF= 14 Eeigen=-5026.4541967530431 (Hartree) NormRD= 0.1292179389110 SCF= 15 Eeigen=-5026.3219444662873 (Hartree) NormRD= 0.0456112827688 SCF= 16 Eeigen=-5026.2488578095663 (Hartree) NormRD= 0.0161150767445 SCF= 17 Eeigen=-5026.2082971367508 (Hartree) NormRD= 0.0056989723574 SCF= 18 Eeigen=-5026.1859184785853 (Hartree) NormRD= 0.0020169934301 SCF= 19 Eeigen=-5026.1735997185615 (Hartree) NormRD= 0.0007143653566 SCF= 20 Eeigen=-5026.1668423295296 (Hartree) NormRD= 0.0002531692382 SCF= 21 Eeigen=-5026.1631553342040 (Hartree) NormRD= 0.0000897728381 SCF= 22 Eeigen=-5026.1611606752685 (Hartree) NormRD= 0.0000318489615 SCF= 23 Eeigen=-5026.1600894443618 (Hartree) NormRD= 0.0000113040821 SCF= 24 Eeigen=-5026.1595211388521 (Hartree) NormRD= 0.0000040136657 SCF= 25 Eeigen=-5026.1592244505428 (Hartree) NormRD= 0.0000014255786 SCF= 26 Eeigen=-5026.1590729139871 (Hartree) NormRD= 0.0000005064836 SCF= 27 Eeigen=-5026.1589978871880 (Hartree) NormRD= 0.0000001799890 SCF= 28 Eeigen=-5026.1589624531216 (Hartree) NormRD= 0.0000000639759 SCF= 29 Eeigen=-5026.1589469908367 (Hartree) NormRD= 0.0000000227438 SCF= 30 Eeigen=-5026.1589412339499 (Hartree) NormRD= 0.0000000080867 SCF= 31 Eeigen=-5026.1589399238774 (Hartree) NormRD= 0.0000000028756 SCF= 32 Eeigen=-5026.1589404472033 (Hartree) NormRD= 0.0000000010227 SCF= 33 Eeigen=-5026.1589415627086 (Hartree) NormRD= 0.0000000003637 SCF= 34 Eeigen=-5026.1589427236422 (Hartree) NormRD= 0.0000000001294 SCF= 35 Eeigen=-5026.1589430868989 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-5026.1589431302391 (Hartree) NormRD= 0.0000000000906 SCF= 37 Eeigen=-5026.1589431342736 (Hartree) NormRD= 0.0000000000903 SCF= 38 Eeigen=-5026.1589431365537 (Hartree) NormRD= 0.0000000000901 SCF= 39 Eeigen=-5026.1589431388265 (Hartree) NormRD= 0.0000000000899 SCF= 40 Eeigen=-5026.1589431410894 (Hartree) NormRD= 0.0000000000898 SCF= 41 Eeigen=-5026.1589431433649 (Hartree) NormRD= 0.0000000000896 SCF= 42 Eeigen=-5026.1589431456496 (Hartree) NormRD= 0.0000000000894 SCF= 43 Eeigen=-5026.1589431479142 (Hartree) NormRD= 0.0000000000892 SCF= 44 Eeigen=-5026.1589431501825 (Hartree) NormRD= 0.0000000000890 SCF= 45 Eeigen=-5026.1589431524326 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1364.8444314961298 n= 2 l= 0 -215.8943879279178 n= 2 l= 1 -194.0109764078804 n= 3 l= 0 -45.5391508463594 n= 3 l= 1 -38.5579224947730 n= 3 l= 2 -28.0767502630014 n= 4 l= 0 -8.9038353300761 n= 4 l= 1 -6.6504430258802 n= 4 l= 2 -3.2923256050843 n= 5 l= 0 -1.2261062874078 n= 5 l= 1 -0.6850082276548 n= 6 l= 0 -0.1131298793326 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5026.1589431524326 Ekin = 8592.3271290094162 EHart = 3165.5138599973625 Exc = -191.6058640530560 Eec = -19695.3343856667816 Etot = Ekin + EHart + Exc + Eec Etot = -8129.0992607130593 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.22372935959290 l mu 0 1 -0.11362903252764 l mu 0 2 0.12367172279540 l mu 0 3 0.47301197257088 l mu 0 4 0.95574089326132 l mu 1 0 -0.68263098722596 l mu 1 1 -0.02614392578796 l mu 1 2 0.21435896293730 l mu 1 3 0.58928050138213 l mu 1 4 1.09268584184222 l mu 2 0 -0.06896622791591 l mu 2 1 0.11721763872112 l mu 2 2 0.40581898826876 l mu 2 3 0.81981963035289 l mu 2 4 1.34946157115255 l mu 3 0 0.07631216418154 l mu 3 1 0.16014336433599 l mu 3 2 0.40979896027801 l mu 3 3 0.77005018818232 l mu 3 4 1.24424400758794 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5