*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< 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 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7654.8899770744520 (Hartree) NormRD=83416.5372985206195 SCF= 2 Eeigen=-7470.5703788430237 (Hartree) NormRD=84461.6132570038753 SCF= 3 Eeigen=-7472.1597147293915 (Hartree) NormRD=84283.1849446886044 SCF= 4 Eeigen=-7808.3686864264382 (Hartree) NormRD=20649.7166622788827 SCF= 5 Eeigen=-7591.7324859604187 (Hartree) NormRD=4642.1138306993871 SCF= 6 Eeigen=-6699.3568423926554 (Hartree) NormRD=1773.1172237353771 SCF= 7 Eeigen=-7003.1403476630339 (Hartree) NormRD=226.3268906040724 SCF= 8 Eeigen=-6870.9540338983315 (Hartree) NormRD= 54.3400317570590 SCF= 9 Eeigen=-6900.2368624836872 (Hartree) NormRD= 13.1763408712234 SCF= 10 Eeigen=-6873.6191961644572 (Hartree) NormRD= 3.1393741962437 SCF= 11 Eeigen=-6883.1995958349089 (Hartree) NormRD= 0.7975095223478 SCF= 12 Eeigen=-6876.7393403706592 (Hartree) NormRD= 0.1910422706544 SCF= 13 Eeigen=-6879.1385855432363 (Hartree) NormRD= 0.0472719088775 SCF= 14 Eeigen=-6877.8247455674573 (Hartree) NormRD= 0.0112973503767 SCF= 15 Eeigen=-6878.2946479575348 (Hartree) NormRD= 0.0028029307740 SCF= 16 Eeigen=-6878.0222646220891 (Hartree) NormRD= 0.0006704153561 SCF= 17 Eeigen=-6878.1127339542090 (Hartree) NormRD= 0.0001662987472 SCF= 18 Eeigen=-6878.0561636320599 (Hartree) NormRD= 0.0000398572693 SCF= 19 Eeigen=-6878.0734297996942 (Hartree) NormRD= 0.0000098733375 SCF= 20 Eeigen=-6878.0617396979851 (Hartree) NormRD= 0.0000023716312 SCF= 21 Eeigen=-6878.0648111665969 (Hartree) NormRD= 0.0000005862563 SCF= 22 Eeigen=-6878.0623961737938 (Hartree) NormRD= 0.0000001411773 SCF= 23 Eeigen=-6878.0631376024830 (Hartree) NormRD= 0.0000000349329 SCF= 24 Eeigen=-6878.0625595629499 (Hartree) NormRD= 0.0000000084041 SCF= 25 Eeigen=-6878.0627004169073 (Hartree) NormRD= 0.0000000020754 SCF= 26 Eeigen=-6878.0625768631180 (Hartree) NormRD= 0.0000000004999 SCF= 27 Eeigen=-6878.0625765405284 (Hartree) NormRD= 0.0000000001333 SCF= 28 Eeigen=-6878.0624970162717 (Hartree) NormRD= 0.0000000000717 SCF= 29 Eeigen=-6878.0624934478237 (Hartree) NormRD= 0.0000000000669 SCF= 30 Eeigen=-6878.0624931848624 (Hartree) NormRD= 0.0000000000665 SCF= 31 Eeigen=-6878.0624931002667 (Hartree) NormRD= 0.0000000000664 SCF= 32 Eeigen=-6878.0624929844489 (Hartree) NormRD= 0.0000000000663 SCF= 33 Eeigen=-6878.0624929071473 (Hartree) NormRD= 0.0000000000661 SCF= 34 Eeigen=-6878.0624928126290 (Hartree) NormRD= 0.0000000000660 SCF= 35 Eeigen=-6878.0624927307326 (Hartree) NormRD= 0.0000000000659 SCF= 36 Eeigen=-6878.0624925938700 (Hartree) NormRD= 0.0000000000657 SCF= 37 Eeigen=-6878.0624924733756 (Hartree) NormRD= 0.0000000000656 SCF= 38 Eeigen=-6878.0624923826508 (Hartree) NormRD= 0.0000000000655 SCF= 39 Eeigen=-6878.0624923097666 (Hartree) NormRD= 0.0000000000653 SCF= 40 Eeigen=-6878.0624922328152 (Hartree) NormRD= 0.0000000000652 SCF= 41 Eeigen=-6878.0624921260660 (Hartree) NormRD= 0.0000000000651 SCF= 42 Eeigen=-6878.0624920330192 (Hartree) NormRD= 0.0000000000649 SCF= 43 Eeigen=-6878.0624919135525 (Hartree) NormRD= 0.0000000000648 SCF= 44 Eeigen=-6878.0624917913101 (Hartree) NormRD= 0.0000000000646 SCF= 45 Eeigen=-6878.0624916997913 (Hartree) NormRD= 0.0000000000645 SCF= 46 Eeigen=-6878.0624915830094 (Hartree) NormRD= 0.0000000000644 SCF= 47 Eeigen=-6878.0624914757873 (Hartree) NormRD= 0.0000000000642 SCF= 48 Eeigen=-6878.0624913544934 (Hartree) NormRD= 0.0000000000641 SCF= 49 Eeigen=-6878.0624912462026 (Hartree) NormRD= 0.0000000000640 SCF= 50 Eeigen=-6878.0624911740424 (Hartree) NormRD= 0.0000000000638 SCF= 51 Eeigen=-6878.0624910646229 (Hartree) NormRD= 0.0000000000637 SCF= 52 Eeigen=-6878.0624909440548 (Hartree) NormRD= 0.0000000000636 SCF= 53 Eeigen=-6878.0624908596737 (Hartree) NormRD= 0.0000000000634 SCF= 54 Eeigen=-6878.0624907505162 (Hartree) NormRD= 0.0000000000633 SCF= 55 Eeigen=-6878.0624906744097 (Hartree) NormRD= 0.0000000000632 SCF= 56 Eeigen=-6878.0624905676041 (Hartree) NormRD= 0.0000000000631 SCF= 57 Eeigen=-6878.0624904526421 (Hartree) NormRD= 0.0000000000629 SCF= 58 Eeigen=-6878.0624903586531 (Hartree) NormRD= 0.0000000000628 SCF= 59 Eeigen=-6878.0624902781383 (Hartree) NormRD= 0.0000000000627 SCF= 60 Eeigen=-6878.0624902109003 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.2701333544846 n= 2 l= 0 -297.9972363129089 n= 2 l= 1 -265.2256518553692 n= 3 l= 0 -67.2520052290459 n= 3 l= 1 -57.2347542688865 n= 3 l= 2 -43.6435784982106 n= 4 l= 0 -13.3708736425193 n= 4 l= 1 -10.0509021936059 n= 4 l= 2 -5.3251339310821 n= 4 l= 3 -0.2874232204020 n= 5 l= 0 -1.7613975646545 n= 5 l= 1 -0.9546976320154 n= 5 l= 2 -0.0520924385707 n= 6 l= 0 -0.1059915150501 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6878.0624902109003 Ekin = 11973.9132111990857 EHart = 4369.8639323361786 Exc = -183.9295814093120 Eec = -27358.7219475777019 Etot = Ekin + EHart + Exc + Eec Etot = -11198.8743854517488 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.75877644286034 l mu 0 1 -0.10668124890568 l mu 0 2 0.37979692601776 l mu 0 3 1.14749489328226 l mu 0 4 2.19051756562650 l mu 1 0 -0.95027359520967 l mu 1 1 0.03809918209952 l mu 1 2 0.55855667274507 l mu 1 3 1.36656081385271 l mu 1 4 2.42035853950074 l mu 2 0 -0.05051168825340 l mu 2 1 0.30909816574920 l mu 2 2 0.92263870028949 l mu 2 3 1.79408699333045 l mu 2 4 2.88628724775055 l mu 3 0 -0.27455342152039 l mu 3 1 0.32475102893669 l mu 3 2 0.82233097547881 l mu 3 3 1.53901243356055 l mu 3 4 2.49386240386459 l mu 4 0 0.54904757622027 l mu 4 1 1.18116581095934 l mu 4 2 2.00236536360292 l mu 4 3 3.02582588553356 l mu 4 4 4.27796522864580 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5