*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt6.0_2 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 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 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19122.4682481840719 (Hartree) NormRD=155900.6748175552348 SCF= 2 Eeigen=-15162.7997543623405 (Hartree) NormRD=212669.5728215427662 SCF= 3 Eeigen=-12157.6845899907785 (Hartree) NormRD=208650.1363469040662 SCF= 4 Eeigen=-12184.9408812397232 (Hartree) NormRD=186146.9678216062312 SCF= 5 Eeigen=-12393.9409480386366 (Hartree) NormRD=41439.9797067878608 SCF= 6 Eeigen=-11229.4522440027977 (Hartree) NormRD=4981.9644840436467 SCF= 7 Eeigen=-11077.5157125614278 (Hartree) NormRD=316.1274322316928 SCF= 8 Eeigen=-11302.4620940884870 (Hartree) NormRD= 27.1748317007694 SCF= 9 Eeigen=-11062.3300270084910 (Hartree) NormRD= 14.7928107050835 SCF= 10 Eeigen=-11376.4832724586831 (Hartree) NormRD= 20.1043402085617 SCF= 11 Eeigen=-11212.8087893850006 (Hartree) NormRD= 0.5479088880109 SCF= 12 Eeigen=-11178.6754749092888 (Hartree) NormRD= 0.0403605527666 SCF= 13 Eeigen=-11176.3430741044431 (Hartree) NormRD= 0.0140412111744 SCF= 14 Eeigen=-11177.3015874734538 (Hartree) NormRD= 0.0022775723550 SCF= 15 Eeigen=-11177.3765624337138 (Hartree) NormRD= 0.0002219395832 SCF= 16 Eeigen=-11177.5881949590075 (Hartree) NormRD= 0.0000170869212 SCF= 17 Eeigen=-11177.4727353644594 (Hartree) NormRD= 0.0000049486911 SCF= 18 Eeigen=-11177.6354410014756 (Hartree) NormRD= 0.0000051302071 SCF= 19 Eeigen=-11177.5436097342717 (Hartree) NormRD= 0.0000000254366 SCF= 20 Eeigen=-11177.5510698070211 (Hartree) NormRD= 0.0000000037047 SCF= 21 Eeigen=-11177.5529263336266 (Hartree) NormRD= 0.0000000037723 SCF= 22 Eeigen=-11177.5515589922597 (Hartree) NormRD= 0.0000000010205 SCF= 23 Eeigen=-11177.5508884736082 (Hartree) NormRD= 0.0000000003573 SCF= 24 Eeigen=-11177.5507074827983 (Hartree) NormRD= 0.0000000001685 SCF= 25 Eeigen=-11177.5507044084516 (Hartree) NormRD= 0.0000000001323 SCF= 26 Eeigen=-11177.5507042085246 (Hartree) NormRD= 0.0000000001273 SCF= 27 Eeigen=-11177.5507042091358 (Hartree) NormRD= 0.0000000001266 SCF= 28 Eeigen=-11177.5507041881483 (Hartree) NormRD= 0.0000000001264 SCF= 29 Eeigen=-11177.5507041907676 (Hartree) NormRD= 0.0000000001261 SCF= 30 Eeigen=-11177.5507041557776 (Hartree) NormRD= 0.0000000001259 SCF= 31 Eeigen=-11177.5507041564197 (Hartree) NormRD= 0.0000000001256 SCF= 32 Eeigen=-11177.5507041577712 (Hartree) NormRD= 0.0000000001253 SCF= 33 Eeigen=-11177.5507041452929 (Hartree) NormRD= 0.0000000001251 SCF= 34 Eeigen=-11177.5507041565706 (Hartree) NormRD= 0.0000000001248 SCF= 35 Eeigen=-11177.5507041300334 (Hartree) NormRD= 0.0000000001246 SCF= 36 Eeigen=-11177.5507041280725 (Hartree) NormRD= 0.0000000001243 SCF= 37 Eeigen=-11177.5507041224373 (Hartree) NormRD= 0.0000000001241 SCF= 38 Eeigen=-11177.5507041208803 (Hartree) NormRD= 0.0000000001239 SCF= 39 Eeigen=-11177.5507041021392 (Hartree) NormRD= 0.0000000001236 SCF= 40 Eeigen=-11177.5507040950488 (Hartree) NormRD= 0.0000000001234 SCF= 41 Eeigen=-11177.5507040919128 (Hartree) NormRD= 0.0000000001231 SCF= 42 Eeigen=-11177.5507040995290 (Hartree) NormRD= 0.0000000001229 SCF= 43 Eeigen=-11177.5507040909142 (Hartree) NormRD= 0.0000000001226 SCF= 44 Eeigen=-11177.5507040829671 (Hartree) NormRD= 0.0000000001224 SCF= 45 Eeigen=-11177.5507040710454 (Hartree) NormRD= 0.0000000001221 SCF= 46 Eeigen=-11177.5507040575285 (Hartree) NormRD= 0.0000000001219 SCF= 47 Eeigen=-11177.5507040401953 (Hartree) NormRD= 0.0000000001216 SCF= 48 Eeigen=-11177.5507040510147 (Hartree) NormRD= 0.0000000001214 SCF= 49 Eeigen=-11177.5507040315388 (Hartree) NormRD= 0.0000000001212 SCF= 50 Eeigen=-11177.5507040344037 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8470260463464 n= 2 l= 0 -494.9527019783195 n= 2 l= 1 -430.9124231742561 n= 3 l= 0 -118.0327036939163 n= 3 l= 1 -99.3470652421490 n= 3 l= 2 -77.6146877467023 n= 4 l= 0 -24.9410793786153 n= 4 l= 1 -18.8112368871828 n= 4 l= 2 -11.0447456744648 n= 4 l= 3 -2.7773896903122 n= 5 l= 0 -3.6941886099651 n= 5 l= 1 -2.0745792878200 n= 5 l= 2 -0.2463276544203 n= 6 l= 0 -0.2030740291073 n= 6 l= 1 0.0325253637379 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11177.5507040344037 Ekin = 20234.7507751682606 EHart = 7157.8418003151510 Exc = -249.1343888618647 Eec = -45410.6895131609563 Etot = Ekin + EHart + Exc + Eec Etot = -18267.2313265394077 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.69217379567503 l mu 0 1 -0.23946451460793 l mu 0 2 0.37759320556673 l mu 0 3 1.30786532433259 l mu 0 4 2.57161151524838 l mu 1 0 -2.07130161937566 l mu 1 1 0.02014766699865 l mu 1 2 0.63885328075715 l mu 1 3 1.64541984714479 l mu 1 4 2.99194389561904 l mu 2 0 -0.24402022960705 l mu 2 1 0.35947660747745 l mu 2 2 1.15299633846941 l mu 2 3 2.31419518505233 l mu 2 4 3.81608215191303 l mu 3 0 0.47911634567074 l mu 3 1 1.06352002617351 l mu 3 2 1.91211815907199 l mu 3 3 3.13769108901943 l mu 3 4 4.73509107368073 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5