*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 1.40000 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 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13535.8029904203504 (Hartree) NormRD=193319.8032676707953 SCF= 2 Eeigen=-11659.4837233678300 (Hartree) NormRD=190282.9607531148358 SCF= 3 Eeigen=-11522.3095978359470 (Hartree) NormRD=159052.9004713203758 SCF= 4 Eeigen=-11213.5255111658116 (Hartree) NormRD=54614.3477532729958 SCF= 5 Eeigen=-10782.3447451003740 (Hartree) NormRD=18045.7341902949884 SCF= 6 Eeigen=-10633.8301425935588 (Hartree) NormRD=6063.8754553199678 SCF= 7 Eeigen=-10584.7231579847521 (Hartree) NormRD=2057.4972035675360 SCF= 8 Eeigen=-10576.2885894007832 (Hartree) NormRD=704.9500893646338 SCF= 9 Eeigen=-10578.1070116697938 (Hartree) NormRD=243.7741184166863 SCF= 10 Eeigen=-10580.7823012931331 (Hartree) NormRD= 84.9476112099181 SCF= 11 Eeigen=-10582.3664680653237 (Hartree) NormRD= 29.7809411984036 SCF= 12 Eeigen=-10582.9919918449850 (Hartree) NormRD= 10.4884116164486 SCF= 13 Eeigen=-10583.1345122084167 (Hartree) NormRD= 3.7073987087609 SCF= 14 Eeigen=-10583.0920655614591 (Hartree) NormRD= 1.3138752451558 SCF= 15 Eeigen=-10582.9999945366453 (Hartree) NormRD= 0.4665733101914 SCF= 16 Eeigen=-10582.9109555228479 (Hartree) NormRD= 0.1659348570095 SCF= 17 Eeigen=-10582.8401524957262 (Hartree) NormRD= 0.0590789545828 SCF= 18 Eeigen=-10582.7891671994457 (Hartree) NormRD= 0.0210509181642 SCF= 19 Eeigen=-10582.7542897539097 (Hartree) NormRD= 0.0075049871483 SCF= 20 Eeigen=-10582.7312570540707 (Hartree) NormRD= 0.0026766557333 SCF= 21 Eeigen=-10582.7164109484856 (Hartree) NormRD= 0.0009548630382 SCF= 22 Eeigen=-10582.7070112757592 (Hartree) NormRD= 0.0003406849089 SCF= 23 Eeigen=-10582.7011406787969 (Hartree) NormRD= 0.0001215616369 SCF= 24 Eeigen=-10582.6975134225140 (Hartree) NormRD= 0.0000433759691 SCF= 25 Eeigen=-10582.6952916605387 (Hartree) NormRD= 0.0000154772756 SCF= 26 Eeigen=-10582.6939405303947 (Hartree) NormRD= 0.0000055223133 SCF= 27 Eeigen=-10582.6931238182788 (Hartree) NormRD= 0.0000019702482 SCF= 28 Eeigen=-10582.6926326992361 (Hartree) NormRD= 0.0000007028927 SCF= 29 Eeigen=-10582.6923387058541 (Hartree) NormRD= 0.0000002507392 SCF= 30 Eeigen=-10582.6921634215905 (Hartree) NormRD= 0.0000000894373 SCF= 31 Eeigen=-10582.6920592922597 (Hartree) NormRD= 0.0000000318991 SCF= 32 Eeigen=-10582.6919976385379 (Hartree) NormRD= 0.0000000113763 SCF= 33 Eeigen=-10582.6919612471702 (Hartree) NormRD= 0.0000000040568 SCF= 34 Eeigen=-10582.6919398300543 (Hartree) NormRD= 0.0000000014466 SCF= 35 Eeigen=-10582.6919272612995 (Hartree) NormRD= 0.0000000005158 SCF= 36 Eeigen=-10582.6919199057065 (Hartree) NormRD= 0.0000000001839 SCF= 37 Eeigen=-10582.6919176916053 (Hartree) NormRD= 0.0000000001154 SCF= 38 Eeigen=-10582.6919173722436 (Hartree) NormRD= 0.0000000001067 SCF= 39 Eeigen=-10582.6919173368824 (Hartree) NormRD= 0.0000000001058 SCF= 40 Eeigen=-10582.6919173288152 (Hartree) NormRD= 0.0000000001056 SCF= 41 Eeigen=-10582.6919173207643 (Hartree) NormRD= 0.0000000001054 SCF= 42 Eeigen=-10582.6919173127499 (Hartree) NormRD= 0.0000000001052 SCF= 43 Eeigen=-10582.6919173047681 (Hartree) NormRD= 0.0000000001050 SCF= 44 Eeigen=-10582.6919172967082 (Hartree) NormRD= 0.0000000001047 SCF= 45 Eeigen=-10582.6919172887374 (Hartree) NormRD= 0.0000000001045 SCF= 46 Eeigen=-10582.6919172807047 (Hartree) NormRD= 0.0000000001043 SCF= 47 Eeigen=-10582.6919172727121 (Hartree) NormRD= 0.0000000001041 SCF= 48 Eeigen=-10582.6919172647467 (Hartree) NormRD= 0.0000000001039 SCF= 49 Eeigen=-10582.6919172568087 (Hartree) NormRD= 0.0000000001037 SCF= 50 Eeigen=-10582.6919172488233 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.3813591127364 n= 2 l= 0 -469.6748510528074 n= 2 l= 1 -411.4366158806622 n= 3 l= 0 -109.2820511897930 n= 3 l= 1 -92.1638641910264 n= 3 l= 2 -71.9638059655652 n= 4 l= 0 -22.9957624555813 n= 4 l= 1 -17.3552983335595 n= 4 l= 2 -10.0435553591232 n= 4 l= 3 -1.8819366189083 n= 5 l= 0 -3.3352033277649 n= 5 l= 1 -1.8840356672945 n= 5 l= 2 -0.2388996547270 n= 6 l= 0 -0.2302273481207 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10582.6919172488233 Ekin = 19086.6441363456324 EHart = 6737.4680985217146 Exc = -329.2549546319999 Eec = -42707.1935674316992 Etot = Ekin + EHart + Exc + Eec Etot = -17212.3362871963509 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.33388673878859 l mu 0 1 -0.24462051846002 l mu 0 2 0.09065556141511 l mu 0 3 0.45527868407508 l mu 0 4 0.98756425613273 l mu 1 0 -1.88057505980701 l mu 1 1 -0.04850019509821 l mu 1 2 0.20391810425410 l mu 1 3 0.60588024426224 l mu 1 4 1.16632698148488 l mu 2 0 -0.23735342253986 l mu 2 1 0.13131934124306 l mu 2 2 0.44030416228185 l mu 2 3 0.91009465174932 l mu 2 4 1.52950547931543 l mu 3 0 -1.85206601439635 l mu 3 1 0.22522101053500 l mu 3 2 0.52572705468571 l mu 3 3 0.95474712378431 l mu 3 4 1.52913087687297 l mu 4 0 0.36099691605367 l mu 4 1 0.75274355319562 l mu 4 2 1.26244600073548 l mu 4 3 1.88838416424682 l mu 4 4 2.63341672176981 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5