*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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=-18912.0008319649678 (Hartree) NormRD=323385.0493464462925 SCF= 2 Eeigen=-15809.8987686294968 (Hartree) NormRD=336165.2554644905031 SCF= 3 Eeigen=-15163.6253637877708 (Hartree) NormRD=309616.9950639349991 SCF= 4 Eeigen=-15170.9620340563906 (Hartree) NormRD=301522.7540327816387 SCF= 5 Eeigen=-15566.2183462531339 (Hartree) NormRD=141536.8904124296096 SCF= 6 Eeigen=-14973.9675028426464 (Hartree) NormRD=63989.2883846129262 SCF= 7 Eeigen=-14450.9253416519514 (Hartree) NormRD=30729.1291723044742 SCF= 8 Eeigen=-14298.6885534484136 (Hartree) NormRD=14493.3845178968913 SCF= 9 Eeigen=-14218.7125795465345 (Hartree) NormRD=6855.9101492126256 SCF= 10 Eeigen=-14181.4064410384708 (Hartree) NormRD=3252.5781152439699 SCF= 11 Eeigen=-14166.7152801526681 (Hartree) NormRD=1547.5485647269848 SCF= 12 Eeigen=-14162.6186380827094 (Hartree) NormRD=738.4084980256603 SCF= 13 Eeigen=-14162.7524747475472 (Hartree) NormRD=353.2951675375730 SCF= 14 Eeigen=-14164.1378143725960 (Hartree) NormRD=169.4745379991800 SCF= 15 Eeigen=-14165.5668951180814 (Hartree) NormRD= 81.4905438085974 SCF= 16 Eeigen=-14166.6622050942879 (Hartree) NormRD= 39.2680212443283 SCF= 17 Eeigen=-14167.3886117208349 (Hartree) NormRD= 18.9569071287290 SCF= 18 Eeigen=-14167.8220340659573 (Hartree) NormRD= 9.1665214839636 SCF= 19 Eeigen=-14168.0560106012108 (Hartree) NormRD= 4.4386366522158 SCF= 20 Eeigen=-14168.1654075299848 (Hartree) NormRD= 2.1518785757214 SCF= 21 Eeigen=-14168.2030478000743 (Hartree) NormRD= 1.0445155691673 SCF= 22 Eeigen=-14168.2034042664636 (Hartree) NormRD= 0.5073478484796 SCF= 23 Eeigen=-14168.1857045318047 (Hartree) NormRD= 0.2466131092577 SCF= 24 Eeigen=-14168.1614545056200 (Hartree) NormRD= 0.1199484024495 SCF= 25 Eeigen=-14168.1367749527999 (Hartree) NormRD= 0.0583708785879 SCF= 26 Eeigen=-14168.1144780487939 (Hartree) NormRD= 0.0284174335740 SCF= 27 Eeigen=-14168.0952673409593 (Hartree) NormRD= 0.0138395619772 SCF= 28 Eeigen=-14168.0798376141920 (Hartree) NormRD= 0.0067423637479 SCF= 29 Eeigen=-14168.0682774388915 (Hartree) NormRD= 0.0032852746105 SCF= 30 Eeigen=-14168.0591647249148 (Hartree) NormRD= 0.0016010683778 SCF= 31 Eeigen=-14168.0521637706242 (Hartree) NormRD= 0.0007803851712 SCF= 32 Eeigen=-14168.0468741844561 (Hartree) NormRD= 0.0003804117497 SCF= 33 Eeigen=-14168.0429250012476 (Hartree) NormRD= 0.0001854521089 SCF= 34 Eeigen=-14168.0400033370315 (Hartree) NormRD= 0.0000904131766 SCF= 35 Eeigen=-14168.0378575895247 (Hartree) NormRD= 0.0000440803126 SCF= 36 Eeigen=-14168.0362911883003 (Hartree) NormRD= 0.0000214913148 SCF= 37 Eeigen=-14168.0351535305181 (Hartree) NormRD= 0.0000104780475 SCF= 38 Eeigen=-14168.0343308720931 (Hartree) NormRD= 0.0000051084790 SCF= 39 Eeigen=-14168.0337382498947 (Hartree) NormRD= 0.0000024905339 SCF= 40 Eeigen=-14168.0333127582453 (Hartree) NormRD= 0.0000012141699 SCF= 41 Eeigen=-14168.0330081596949 (Hartree) NormRD= 0.0000005919021 SCF= 42 Eeigen=-14168.0327906741913 (Hartree) NormRD= 0.0000002885370 SCF= 43 Eeigen=-14168.0326357500926 (Hartree) NormRD= 0.0000001406477 SCF= 44 Eeigen=-14168.0325256226643 (Hartree) NormRD= 0.0000000685555 SCF= 45 Eeigen=-14168.0324474870649 (Hartree) NormRD= 0.0000000334141 SCF= 46 Eeigen=-14168.0323921449835 (Hartree) NormRD= 0.0000000162852 SCF= 47 Eeigen=-14168.0323530082933 (Hartree) NormRD= 0.0000000079366 SCF= 48 Eeigen=-14168.0323253713777 (Hartree) NormRD= 0.0000000038677 SCF= 49 Eeigen=-14168.0323058807753 (Hartree) NormRD= 0.0000000018847 SCF= 50 Eeigen=-14168.0322921518782 (Hartree) NormRD= 0.0000000009184 SCF= 51 Eeigen=-14168.0322824921641 (Hartree) NormRD= 0.0000000004475 SCF= 52 Eeigen=-14168.0322762569704 (Hartree) NormRD= 0.0000000002337 SCF= 53 Eeigen=-14168.0322742298995 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-14168.0322738143605 (Hartree) NormRD= 0.0000000001690 SCF= 55 Eeigen=-14168.0322737419101 (Hartree) NormRD= 0.0000000001673 SCF= 56 Eeigen=-14168.0322737280512 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-14168.0322737141232 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-14168.0322737001825 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-14168.0322736862818 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-14168.0322736723992 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-14168.0322736585458 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-14168.0322736447106 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-14168.0322736307953 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-14168.0322736169182 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-14168.0322736031958 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.6377961139851 n= 2 l= 0 -632.2956020763745 n= 2 l= 1 -543.0321998001048 n= 3 l= 0 -154.2939652417232 n= 3 l= 1 -128.8802850500177 n= 3 l= 2 -102.2970309391895 n= 4 l= 0 -36.2405553378910 n= 4 l= 1 -27.8627085422057 n= 4 l= 2 -17.9728193151460 n= 4 l= 3 -7.0927823762697 n= 5 l= 0 -6.7448892546985 n= 5 l= 1 -4.2994982148837 n= 5 l= 2 -1.4562824341535 n= 6 l= 0 -0.6941658654422 n= 6 l= 1 -0.2419792054063 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14168.0322736031958 Ekin = 25956.7464586348178 EHart = 8741.0300787170581 Exc = -400.3590080874829 Eec = -57075.2289000256205 Etot = Ekin + EHart + Exc + Eec Etot = -22777.8113707612283 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.69258352906778 l mu 0 1 0.07882917822721 l mu 0 2 0.66464688842584 l mu 0 3 1.53163441679775 l mu 0 4 2.61992554233818 l mu 1 0 -0.24063468488623 l mu 1 1 0.24367967790652 l mu 1 2 0.89570676458924 l mu 1 3 1.80087771279484 l mu 1 4 2.90466542693983 l mu 2 0 -1.45183694587404 l mu 2 1 0.13703923168133 l mu 2 2 0.58513065486010 l mu 2 3 1.32739326459745 l mu 2 4 2.33481871617309 l mu 3 0 0.32428238004869 l mu 3 1 0.67283635337525 l mu 3 2 1.22271562642316 l mu 3 3 2.04420745308850 l mu 3 4 3.11833012665862 l mu 4 0 0.58006227630201 l mu 4 1 1.20948112357799 l mu 4 2 2.03374099650057 l mu 4 3 3.08385304104697 l mu 4 4 4.37623531937568 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5