*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.485 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 10.00000 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=-21835.5051992642693 (Hartree) NormRD=388778.2027121243300 SCF= 2 Eeigen=-17782.1523102111641 (Hartree) NormRD=401866.7219600451645 SCF= 3 Eeigen=-16833.7843566309930 (Hartree) NormRD=370654.5071107826661 SCF= 4 Eeigen=-16845.7187769494049 (Hartree) NormRD=360752.8215803611092 SCF= 5 Eeigen=-17330.5688857429413 (Hartree) NormRD=168245.8310375375149 SCF= 6 Eeigen=-16764.1187017241282 (Hartree) NormRD=77621.5428890074108 SCF= 7 Eeigen=-16416.6299022118146 (Hartree) NormRD=36397.0300902617237 SCF= 8 Eeigen=-16158.8772236978020 (Hartree) NormRD=17210.7350480459245 SCF= 9 Eeigen=-16026.3905579892798 (Hartree) NormRD=8151.1568734004632 SCF= 10 Eeigen=-15964.6310691381113 (Hartree) NormRD=3867.7697820035096 SCF= 11 Eeigen=-15939.4985727059229 (Hartree) NormRD=1839.2601953503365 SCF= 12 Eeigen=-15931.6470322393325 (Hartree) NormRD=876.7124015359955 SCF= 13 Eeigen=-15931.0618795944956 (Hartree) NormRD=418.9289443522881 SCF= 14 Eeigen=-15932.9861716089472 (Hartree) NormRD=200.6693715839961 SCF= 15 Eeigen=-15935.3664650542141 (Hartree) NormRD= 96.3454885932188 SCF= 16 Eeigen=-15937.4404347758882 (Hartree) NormRD= 46.3572028000285 SCF= 17 Eeigen=-15939.0190590812799 (Hartree) NormRD= 22.3477658320586 SCF= 18 Eeigen=-15940.1354282487900 (Hartree) NormRD= 10.7925188890031 SCF= 19 Eeigen=-15940.8898211293181 (Hartree) NormRD= 5.2197340689715 SCF= 20 Eeigen=-15941.3848005850323 (Hartree) NormRD= 2.5277978896385 SCF= 21 Eeigen=-15941.7009447831388 (Hartree) NormRD= 1.2255539735587 SCF= 22 Eeigen=-15941.9001765176308 (Hartree) NormRD= 0.5947684245023 SCF= 23 Eeigen=-15942.0238263092597 (Hartree) NormRD= 0.2888862514420 SCF= 24 Eeigen=-15942.0995382971741 (Hartree) NormRD= 0.1404158647146 SCF= 25 Eeigen=-15942.1450516888617 (Hartree) NormRD= 0.0682912256366 SCF= 26 Eeigen=-15942.1721883550908 (Hartree) NormRD= 0.0332301934731 SCF= 27 Eeigen=-15942.1880767577550 (Hartree) NormRD= 0.0161764678130 SCF= 28 Eeigen=-15942.1971738503071 (Hartree) NormRD= 0.0078774506990 SCF= 29 Eeigen=-15942.2022314057031 (Hartree) NormRD= 0.0038371738670 SCF= 30 Eeigen=-15942.2049255299717 (Hartree) NormRD= 0.0018695509330 SCF= 31 Eeigen=-15942.2062706166471 (Hartree) NormRD= 0.0009110510272 SCF= 32 Eeigen=-15942.2068634677453 (Hartree) NormRD= 0.0004440277403 SCF= 33 Eeigen=-15942.2070586055561 (Hartree) NormRD= 0.0002164334925 SCF= 34 Eeigen=-15942.2070555071368 (Hartree) NormRD= 0.0001055049731 SCF= 35 Eeigen=-15942.2069650065969 (Hartree) NormRD= 0.0000514333201 SCF= 36 Eeigen=-15942.2068460938408 (Hartree) NormRD= 0.0000250743719 SCF= 37 Eeigen=-15942.2067281148848 (Hartree) NormRD= 0.0000122242346 SCF= 38 Eeigen=-15942.2066239594296 (Hartree) NormRD= 0.0000059595413 SCF= 39 Eeigen=-15942.2065377699164 (Hartree) NormRD= 0.0000029053473 SCF= 40 Eeigen=-15942.2064693457542 (Hartree) NormRD= 0.0000014163576 SCF= 41 Eeigen=-15942.2064165825432 (Hartree) NormRD= 0.0000006904523 SCF= 42 Eeigen=-15942.2063767703748 (Hartree) NormRD= 0.0000003365714 SCF= 43 Eeigen=-15942.2063472388272 (Hartree) NormRD= 0.0000001640595 SCF= 44 Eeigen=-15942.2063256357687 (Hartree) NormRD= 0.0000000799658 SCF= 45 Eeigen=-15942.2063100169689 (Hartree) NormRD= 0.0000000389748 SCF= 46 Eeigen=-15942.2062988391281 (Hartree) NormRD= 0.0000000189950 SCF= 47 Eeigen=-15942.2062909124488 (Hartree) NormRD= 0.0000000092570 SCF= 48 Eeigen=-15942.2062853380594 (Hartree) NormRD= 0.0000000045111 SCF= 49 Eeigen=-15942.2062814486380 (Hartree) NormRD= 0.0000000021982 SCF= 50 Eeigen=-15942.2062787558534 (Hartree) NormRD= 0.0000000010711 SCF= 51 Eeigen=-15942.2062769045951 (Hartree) NormRD= 0.0000000005219 SCF= 52 Eeigen=-15942.2062756424202 (Hartree) NormRD= 0.0000000002542 SCF= 53 Eeigen=-15942.2062751961130 (Hartree) NormRD= 0.0000000001804 SCF= 54 Eeigen=-15942.2062751022368 (Hartree) NormRD= 0.0000000001662 SCF= 55 Eeigen=-15942.2062750860314 (Hartree) NormRD= 0.0000000001638 SCF= 56 Eeigen=-15942.2062750838031 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-15942.2062750811710 (Hartree) NormRD= 0.0000000001631 SCF= 58 Eeigen=-15942.2062750793502 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-15942.2062750766454 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-15942.2062750744899 (Hartree) NormRD= 0.0000000001621 SCF= 61 Eeigen=-15942.2062750724654 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-15942.2062750700352 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-15942.2062750677796 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-15942.2062750660607 (Hartree) NormRD= 0.0000000001608 SCF= 65 Eeigen=-15942.2062750635723 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.4470654561801 n= 2 l= 0 -708.9386198987063 n= 2 l= 1 -609.7275354406227 n= 3 l= 0 -177.0042309225725 n= 3 l= 1 -148.6843987125712 n= 3 l= 2 -118.7608509697004 n= 4 l= 0 -43.8629822422305 n= 4 l= 1 -34.4023016831565 n= 4 l= 2 -23.1749590990978 n= 4 l= 3 -11.0356501928184 n= 5 l= 0 -9.3871431543192 n= 5 l= 1 -6.4642059587004 n= 5 l= 2 -2.9664894184793 n= 6 l= 0 -1.4440864040072 n= 6 l= 1 -0.7468855410505 n= 6 l= 2 -0.0848569935951 n= 7 l= 0 -0.1395501625535 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15942.2062750635723 Ekin = 28930.2803960833080 EHart = 9649.9334094111600 Exc = -431.5971756257703 Eec = -63599.2009517206607 Etot = Ekin + EHart + Exc + Eec Etot = -25450.5843218519622 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.44276971003110 l mu 0 1 -0.14081732460956 l mu 0 2 0.10737898871833 l mu 0 3 0.45243808280674 l mu 0 4 0.93421159824626 l mu 1 0 -0.74503409767232 l mu 1 1 -0.03017591172564 l mu 1 2 0.21220163512447 l mu 1 3 0.59080599225639 l mu 1 4 1.09985414942182 l mu 2 0 -2.96062164011897 l mu 2 1 -0.08516900184729 l mu 2 2 0.12020051981845 l mu 2 3 0.41674321015098 l mu 2 4 0.84460362567914 l mu 3 0 0.00050111098232 l mu 3 1 0.15494129452094 l mu 3 2 0.41319524881230 l mu 3 3 0.78451879699016 l mu 3 4 1.26921613876679 l mu 4 0 0.25244738246128 l mu 4 1 0.54703471889199 l mu 4 2 0.92958249536538 l mu 4 3 1.40285321894396 l mu 4 4 1.97876348416641 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5