*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 7.00000 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=-29131.6121880639512 (Hartree) NormRD=639300.8541774873156 SCF= 2 Eeigen=-23203.6639469603942 (Hartree) NormRD=628442.2371332307812 SCF= 3 Eeigen=-21068.4374329054554 (Hartree) NormRD=514997.4195475568413 SCF= 4 Eeigen=-20805.1390576725462 (Hartree) NormRD=241084.1503176645492 SCF= 5 Eeigen=-20388.3121268628638 (Hartree) NormRD=113132.9388350591180 SCF= 6 Eeigen=-20205.0839894555793 (Hartree) NormRD=53332.8715377865446 SCF= 7 Eeigen=-20095.2182640779902 (Hartree) NormRD=25244.4277076317194 SCF= 8 Eeigen=-20042.2452247114488 (Hartree) NormRD=11992.8629284330491 SCF= 9 Eeigen=-20025.8325663154174 (Hartree) NormRD=5716.3122829382719 SCF= 10 Eeigen=-20028.0574527515309 (Hartree) NormRD=2733.0930835234071 SCF= 11 Eeigen=-20036.3451073898395 (Hartree) NormRD=1310.6010242962132 SCF= 12 Eeigen=-20043.9715726208960 (Hartree) NormRD=630.1805711875635 SCF= 13 Eeigen=-20048.8893213835217 (Hartree) NormRD=303.7303555745363 SCF= 14 Eeigen=-20051.4668690634207 (Hartree) NormRD=146.6803178427190 SCF= 15 Eeigen=-20052.6038839651810 (Hartree) NormRD= 70.9560875392286 SCF= 16 Eeigen=-20052.9848541458196 (Hartree) NormRD= 34.3688573445687 SCF= 17 Eeigen=-20053.0116155335272 (Hartree) NormRD= 16.6656573561792 SCF= 18 Eeigen=-20052.8935651305073 (Hartree) NormRD= 8.0893354371403 SCF= 19 Eeigen=-20052.7345427424552 (Hartree) NormRD= 3.9293330835769 SCF= 20 Eeigen=-20052.5802199376776 (Hartree) NormRD= 1.9098863964992 SCF= 21 Eeigen=-20052.4477508278833 (Hartree) NormRD= 0.9288363502955 SCF= 22 Eeigen=-20052.3400972221643 (Hartree) NormRD= 0.4519328363957 SCF= 23 Eeigen=-20052.2564241403779 (Hartree) NormRD= 0.2199785231957 SCF= 24 Eeigen=-20052.1928865476075 (Hartree) NormRD= 0.1071099967850 SCF= 25 Eeigen=-20052.1454273117197 (Hartree) NormRD= 0.0521673123031 SCF= 26 Eeigen=-20052.1103990436532 (Hartree) NormRD= 0.0254134851740 SCF= 27 Eeigen=-20052.0847717089564 (Hartree) NormRD= 0.0123825056587 SCF= 28 Eeigen=-20052.0661503417577 (Hartree) NormRD= 0.0060341413953 SCF= 29 Eeigen=-20052.0526838388796 (Hartree) NormRD= 0.0029408308318 SCF= 30 Eeigen=-20052.0430080688966 (Hartree) NormRD= 0.0014333770622 SCF= 31 Eeigen=-20052.0360763530152 (Hartree) NormRD= 0.0006986755457 SCF= 32 Eeigen=-20052.0311298737579 (Hartree) NormRD= 0.0003405703316 SCF= 33 Eeigen=-20052.0276054582428 (Hartree) NormRD= 0.0001660144269 SCF= 34 Eeigen=-20052.0250998264091 (Hartree) NormRD= 0.0000809255581 SCF= 35 Eeigen=-20052.0233249096127 (Hartree) NormRD= 0.0000394476206 SCF= 36 Eeigen=-20052.0220694471791 (Hartree) NormRD= 0.0000192285314 SCF= 37 Eeigen=-20052.0211830688604 (Hartree) NormRD= 0.0000093725438 SCF= 38 Eeigen=-20052.0205583683564 (Hartree) NormRD= 0.0000045682662 SCF= 39 Eeigen=-20052.0201188149331 (Hartree) NormRD= 0.0000022265119 SCF= 40 Eeigen=-20052.0198100123889 (Hartree) NormRD= 0.0000010851156 SCF= 41 Eeigen=-20052.0195933840769 (Hartree) NormRD= 0.0000005288134 SCF= 42 Eeigen=-20052.0194416279774 (Hartree) NormRD= 0.0000002576931 SCF= 43 Eeigen=-20052.0193354588810 (Hartree) NormRD= 0.0000001255671 SCF= 44 Eeigen=-20052.0192612780484 (Hartree) NormRD= 0.0000000611817 SCF= 45 Eeigen=-20052.0192095115344 (Hartree) NormRD= 0.0000000298084 SCF= 46 Eeigen=-20052.0191734305699 (Hartree) NormRD= 0.0000000145220 SCF= 47 Eeigen=-20052.0191483119452 (Hartree) NormRD= 0.0000000070743 SCF= 48 Eeigen=-20052.0191308450267 (Hartree) NormRD= 0.0000000034460 SCF= 49 Eeigen=-20052.0191187127202 (Hartree) NormRD= 0.0000000016785 SCF= 50 Eeigen=-20052.0191102957942 (Hartree) NormRD= 0.0000000008175 SCF= 51 Eeigen=-20052.0191044624771 (Hartree) NormRD= 0.0000000003981 SCF= 52 Eeigen=-20052.0191011614006 (Hartree) NormRD= 0.0000000002257 SCF= 53 Eeigen=-20052.0191001786770 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20052.0190999794540 (Hartree) NormRD= 0.0000000001755 SCF= 55 Eeigen=-20052.0190999435108 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20052.0190999346887 (Hartree) NormRD= 0.0000000001737 SCF= 57 Eeigen=-20052.0190999256847 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20052.0190999168772 (Hartree) NormRD= 0.0000000001730 SCF= 59 Eeigen=-20052.0190999083061 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20052.0190998997241 (Hartree) NormRD= 0.0000000001723 SCF= 61 Eeigen=-20052.0190998906037 (Hartree) NormRD= 0.0000000001719 SCF= 62 Eeigen=-20052.0190998821672 (Hartree) NormRD= 0.0000000001716 SCF= 63 Eeigen=-20052.0190998731487 (Hartree) NormRD= 0.0000000001712 SCF= 64 Eeigen=-20052.0190998647086 (Hartree) NormRD= 0.0000000001709 SCF= 65 Eeigen=-20052.0190998559592 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.7621543608802 n= 2 l= 0 -904.0758762581931 n= 2 l= 1 -754.2641603862035 n= 3 l= 0 -232.3930129608014 n= 3 l= 1 -190.8592349560569 n= 3 l= 2 -153.0052226195493 n= 4 l= 0 -60.8386581503226 n= 4 l= 1 -47.1023421853728 n= 4 l= 2 -32.7795312882080 n= 4 l= 3 -17.9383564927802 n= 5 l= 0 -13.7059027866765 n= 5 l= 1 -9.2711837014307 n= 5 l= 2 -4.4521845799586 n= 5 l= 3 -0.1002884906043 n= 6 l= 0 -1.8858476568759 n= 6 l= 1 -0.8503358239697 n= 7 l= 0 -0.1018404993673 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20052.0190998559592 Ekin = 37476.4397138892236 EHart = 11870.5941214380000 Exc = -504.8602631310569 Eec = -80599.0773412371782 Etot = Ekin + EHart + Exc + Eec Etot = -31756.9037690410114 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.88489176803387 l mu 0 1 -0.10579348067131 l mu 0 2 0.38165593200457 l mu 0 3 1.14901115518658 l mu 0 4 2.17425180806135 l mu 1 0 -0.84890727121779 l mu 1 1 0.06596597233620 l mu 1 2 0.61458025360476 l mu 1 3 1.45296356139585 l mu 1 4 2.54290327381845 l mu 2 0 0.00277049889258 l mu 2 1 0.36865112051221 l mu 2 2 1.02226750134482 l mu 2 3 1.93512850472943 l mu 2 4 3.08188759178513 l mu 3 0 -0.09526603196906 l mu 3 1 0.34765040796649 l mu 3 2 0.89439007144654 l mu 3 3 1.67860192632985 l mu 3 4 2.71459767422147 l mu 4 0 0.55570085201162 l mu 4 1 1.18609789305085 l mu 4 2 1.99072968034503 l mu 4 3 3.00270386688710 l mu 4 4 4.25111212088697 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5