*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 3.70000 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 7.00000 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=-9389.6027808837080 (Hartree) NormRD=117648.7976932478487 SCF= 2 Eeigen=-8810.6374239191064 (Hartree) NormRD=109897.8645272661961 SCF= 3 Eeigen=-8807.0649632612949 (Hartree) NormRD=106362.2871340404818 SCF= 4 Eeigen=-8991.0259759154505 (Hartree) NormRD=35687.1924857395497 SCF= 5 Eeigen=-8275.4831832566597 (Hartree) NormRD=11220.8797965038157 SCF= 6 Eeigen=-8072.3414893759955 (Hartree) NormRD=3796.4359708221414 SCF= 7 Eeigen=-8034.2314373620911 (Hartree) NormRD=1289.8582037776414 SCF= 8 Eeigen=-8032.2929576406659 (Hartree) NormRD=442.2118411717755 SCF= 9 Eeigen=-8027.9340417335634 (Hartree) NormRD=153.1791800943563 SCF= 10 Eeigen=-8026.5404955382992 (Hartree) NormRD= 53.4412026496585 SCF= 11 Eeigen=-8024.3368298816649 (Hartree) NormRD= 18.7446764964857 SCF= 12 Eeigen=-8023.5265663851533 (Hartree) NormRD= 6.6003272254298 SCF= 13 Eeigen=-8022.4189221820861 (Hartree) NormRD= 2.3305026839394 SCF= 14 Eeigen=-8022.1047687942610 (Hartree) NormRD= 0.8247365923972 SCF= 15 Eeigen=-8021.5943245142371 (Hartree) NormRD= 0.2922412365797 SCF= 16 Eeigen=-8021.5101766072567 (Hartree) NormRD= 0.1037434034331 SCF= 17 Eeigen=-8021.2787293202009 (Hartree) NormRD= 0.0368389929088 SCF= 18 Eeigen=-8021.2745258627983 (Hartree) NormRD= 0.0131052183097 SCF= 19 Eeigen=-8021.1670397532625 (Hartree) NormRD= 0.0046589089767 SCF= 20 Eeigen=-8021.1827020624951 (Hartree) NormRD= 0.0016601691332 SCF= 21 Eeigen=-8021.1305303581876 (Hartree) NormRD= 0.0005904511066 SCF= 22 Eeigen=-8021.1466061927422 (Hartree) NormRD= 0.0002107782590 SCF= 23 Eeigen=-8021.1199935146788 (Hartree) NormRD= 0.0000749607209 SCF= 24 Eeigen=-8021.1319754717615 (Hartree) NormRD= 0.0000268296172 SCF= 25 Eeigen=-8021.1177831650348 (Hartree) NormRD= 0.0000095396822 SCF= 26 Eeigen=-8021.1257386564830 (Hartree) NormRD= 0.0000034311206 SCF= 27 Eeigen=-8021.1179017286086 (Hartree) NormRD= 0.0000012207671 SCF= 28 Eeigen=-8021.1229053787683 (Hartree) NormRD= 0.0000004436015 SCF= 29 Eeigen=-8021.1184708120691 (Hartree) NormRD= 0.0000001585458 SCF= 30 Eeigen=-8021.1215291414819 (Hartree) NormRD= 0.0000000589323 SCF= 31 Eeigen=-8021.1189728505560 (Hartree) NormRD= 0.0000000214177 SCF= 32 Eeigen=-8021.1208196025109 (Hartree) NormRD= 0.0000000083575 SCF= 33 Eeigen=-8021.1193363660641 (Hartree) NormRD= 0.0000000031800 SCF= 34 Eeigen=-8021.1204373743249 (Hartree) NormRD= 0.0000000013574 SCF= 35 Eeigen=-8021.1195702127261 (Hartree) NormRD= 0.0000000005666 SCF= 36 Eeigen=-8021.1202234575048 (Hartree) NormRD= 0.0000000002738 SCF= 37 Eeigen=-8021.1199353336669 (Hartree) NormRD= 0.0000000000666 SCF= 38 Eeigen=-8021.1199351109863 (Hartree) NormRD= 0.0000000000586 SCF= 39 Eeigen=-8021.1199350952465 (Hartree) NormRD= 0.0000000000581 SCF= 40 Eeigen=-8021.1199350914485 (Hartree) NormRD= 0.0000000000580 SCF= 41 Eeigen=-8021.1199350876923 (Hartree) NormRD= 0.0000000000578 SCF= 42 Eeigen=-8021.1199350838451 (Hartree) NormRD= 0.0000000000577 SCF= 43 Eeigen=-8021.1199350800625 (Hartree) NormRD= 0.0000000000576 SCF= 44 Eeigen=-8021.1199350762345 (Hartree) NormRD= 0.0000000000575 SCF= 45 Eeigen=-8021.1199350724428 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2096.9695528074863 n= 2 l= 0 -352.6330356886575 n= 2 l= 1 -313.1010912658638 n= 3 l= 0 -78.9599455197729 n= 3 l= 1 -66.9567711444363 n= 3 l= 2 -51.2498807673893 n= 4 l= 0 -15.5020507545528 n= 4 l= 1 -11.5444247553412 n= 4 l= 2 -6.0554237209953 n= 4 l= 3 -0.0631417413585 n= 5 l= 0 -1.8569958710998 n= 5 l= 1 -0.9419376593227 n= 6 l= 0 -0.1003395296878 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8021.1199350724428 Ekin = 14186.4175111093336 EHart = 5133.8148780769943 Exc = -270.0976473383102 Eec = -32116.7132581562619 Etot = Ekin + EHart + Exc + Eec Etot = -13066.5785163082437 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.85586488166055 l mu 0 1 -0.10404425392323 l mu 0 2 0.36847552385039 l mu 0 3 1.11267655098169 l mu 0 4 2.11004447234665 l mu 1 0 -0.93993238008772 l mu 1 1 0.04665549126857 l mu 1 2 0.56376297942288 l mu 1 3 1.36547450097643 l mu 1 4 2.42141501825468 l mu 2 0 0.00645844252164 l mu 2 1 0.33891113157553 l mu 2 2 0.95010353748206 l mu 2 3 1.81675336064633 l mu 2 4 2.92071437245965 l mu 3 0 -0.04682409772405 l mu 3 1 0.34725670826390 l mu 3 2 0.89064214671113 l mu 3 3 1.68111775739899 l mu 3 4 2.74347000862160 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5