*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 3.90000 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 3 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8049.8332023577095 (Hartree) NormRD=91692.2612874058541 SCF= 2 Eeigen=-7879.7879559701232 (Hartree) NormRD=89422.1824978979275 SCF= 3 Eeigen=-7868.6304843227899 (Hartree) NormRD=81927.4348788174393 SCF= 4 Eeigen=-7751.3432218771895 (Hartree) NormRD=27561.2997032270687 SCF= 5 Eeigen=-7598.0699391717462 (Hartree) NormRD=8553.4333518649346 SCF= 6 Eeigen=-7292.6618925740813 (Hartree) NormRD=2915.9558110012113 SCF= 7 Eeigen=-7210.4954010150968 (Hartree) NormRD=994.5068592422303 SCF= 8 Eeigen=-7207.2304743159521 (Hartree) NormRD=340.3175207829036 SCF= 9 Eeigen=-7208.6507822522399 (Hartree) NormRD=117.6131328266363 SCF= 10 Eeigen=-7207.9861065109908 (Hartree) NormRD= 40.9916619313238 SCF= 11 Eeigen=-7207.6568023382797 (Hartree) NormRD= 14.3678890748639 SCF= 12 Eeigen=-7207.1086447625657 (Hartree) NormRD= 5.0568378257640 SCF= 13 Eeigen=-7206.8397950042890 (Hartree) NormRD= 1.7850204250186 SCF= 14 Eeigen=-7206.5926955220611 (Hartree) NormRD= 0.6314902009183 SCF= 15 Eeigen=-7206.4757052022433 (Hartree) NormRD= 0.2238565045954 SCF= 16 Eeigen=-7206.3818334172392 (Hartree) NormRD= 0.0794684020530 SCF= 17 Eeigen=-7206.3380512442845 (Hartree) NormRD= 0.0282245275166 SCF= 18 Eeigen=-7206.3045973577464 (Hartree) NormRD= 0.0100318656706 SCF= 19 Eeigen=-7206.2892454474668 (Hartree) NormRD= 0.0035679074497 SCF= 20 Eeigen=-7206.2778368005593 (Hartree) NormRD= 0.0012695016513 SCF= 21 Eeigen=-7206.2727102423250 (Hartree) NormRD= 0.0004518872493 SCF= 22 Eeigen=-7206.2689528233896 (Hartree) NormRD= 0.0001608903465 SCF= 23 Eeigen=-7206.2673197324666 (Hartree) NormRD= 0.0000572986669 SCF= 24 Eeigen=-7206.2661292528155 (Hartree) NormRD= 0.0000204083440 SCF= 25 Eeigen=-7206.2656353238744 (Hartree) NormRD= 0.0000072701902 SCF= 26 Eeigen=-7206.2652745246951 (Hartree) NormRD= 0.0000025899859 SCF= 27 Eeigen=-7206.2651358209305 (Hartree) NormRD= 0.0000009227802 SCF= 28 Eeigen=-7206.2650330373208 (Hartree) NormRD= 0.0000003293659 SCF= 29 Eeigen=-7206.2649943291208 (Hartree) NormRD= 0.0000001169933 SCF= 30 Eeigen=-7206.2649716242086 (Hartree) NormRD= 0.0000000416849 SCF= 31 Eeigen=-7206.2649649481318 (Hartree) NormRD= 0.0000000148527 SCF= 32 Eeigen=-7206.2649606050391 (Hartree) NormRD= 0.0000000052919 SCF= 33 Eeigen=-7206.2649605126126 (Hartree) NormRD= 0.0000000018855 SCF= 34 Eeigen=-7206.2649604482676 (Hartree) NormRD= 0.0000000006717 SCF= 35 Eeigen=-7206.2649613174590 (Hartree) NormRD= 0.0000000002393 SCF= 36 Eeigen=-7206.2649616911467 (Hartree) NormRD= 0.0000000001273 SCF= 37 Eeigen=-7206.2649617920051 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-7206.2649618044079 (Hartree) NormRD= 0.0000000001095 SCF= 39 Eeigen=-7206.2649618058986 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7206.2649618074320 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7206.2649618089272 (Hartree) NormRD= 0.0000000001088 SCF= 42 Eeigen=-7206.2649618104360 (Hartree) NormRD= 0.0000000001086 SCF= 43 Eeigen=-7206.2649618119203 (Hartree) NormRD= 0.0000000001084 SCF= 44 Eeigen=-7206.2649618134546 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7206.2649618149153 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1896.8100102363146 n= 2 l= 0 -314.7507609767009 n= 2 l= 1 -280.6133725065467 n= 3 l= 0 -69.7873698999766 n= 3 l= 1 -59.2903175249918 n= 3 l= 2 -45.0334431058356 n= 4 l= 0 -13.7847958399817 n= 4 l= 1 -10.3229672987855 n= 4 l= 2 -5.4137947082433 n= 4 l= 3 -0.0989431124460 n= 5 l= 0 -1.7371348565229 n= 5 l= 1 -0.9214109944801 n= 6 l= 0 -0.1367710471467 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7206.2649618149153 Ekin = 12604.7087001118161 EHart = 4569.3211322978941 Exc = -248.7540704516014 Eec = -28619.5192443347987 Etot = Ekin + EHart + Exc + Eec Etot = -11694.2434823766907 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.73569974186572 l mu 0 1 -0.13835972547317 l mu 0 2 0.09706736866752 l mu 0 3 0.42076692788861 l mu 0 4 0.87802447601270 l mu 1 0 -0.91953816839386 l mu 1 1 -0.03163383505250 l mu 1 2 0.19098238085790 l mu 1 3 0.54355470919561 l mu 1 4 1.02491693422005 l mu 2 0 -0.04934105958785 l mu 2 1 0.12053955854559 l mu 2 2 0.39301219800013 l mu 2 3 0.79045901201968 l mu 2 4 1.30643075097225 l mu 3 0 -0.08442780501563 l mu 3 1 0.15725580430405 l mu 3 2 0.40776172294968 l mu 3 3 0.76709963073660 l mu 3 4 1.24073470539977 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5