*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt6.0 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 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 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 0.50000 pcc.ratio.origin 3.00000 <<< 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=-19124.4715337349844 (Hartree) NormRD=155889.3477575656725 SCF= 2 Eeigen=-15164.8306579256023 (Hartree) NormRD=212660.7041127901757 SCF= 3 Eeigen=-12159.6928387047592 (Hartree) NormRD=208636.7905619124067 SCF= 4 Eeigen=-12186.8687992721607 (Hartree) NormRD=186166.1310867573193 SCF= 5 Eeigen=-12395.2704470681201 (Hartree) NormRD=41432.3216469452600 SCF= 6 Eeigen=-11225.3321358317353 (Hartree) NormRD=4996.1309458319129 SCF= 7 Eeigen=-11067.0038309631236 (Hartree) NormRD=313.3438918819663 SCF= 8 Eeigen=-11311.9287625216784 (Hartree) NormRD= 29.3157917733125 SCF= 9 Eeigen=-11045.5098494584763 (Hartree) NormRD= 18.0269832417827 SCF= 10 Eeigen=-11422.3871203428280 (Hartree) NormRD= 25.3548355065868 SCF= 11 Eeigen=-11231.1052818430599 (Hartree) NormRD= 0.9194533059388 SCF= 12 Eeigen=-11180.8306715040908 (Hartree) NormRD= 0.0741195575610 SCF= 13 Eeigen=-11174.5165891542383 (Hartree) NormRD= 0.0265924271688 SCF= 14 Eeigen=-11175.3259341629946 (Hartree) NormRD= 0.0041755062219 SCF= 15 Eeigen=-11174.9303130783483 (Hartree) NormRD= 0.0002969622776 SCF= 16 Eeigen=-11175.1353733026863 (Hartree) NormRD= 0.0000298073258 SCF= 17 Eeigen=-11174.9498276398972 (Hartree) NormRD= 0.0000124006955 SCF= 18 Eeigen=-11175.1685737365297 (Hartree) NormRD= 0.0000110329932 SCF= 19 Eeigen=-11174.9113004987739 (Hartree) NormRD= 0.0000135443452 SCF= 20 Eeigen=-11175.0525500183303 (Hartree) NormRD= 0.0000000148370 SCF= 21 Eeigen=-11175.0521366046451 (Hartree) NormRD= 0.0000000093600 SCF= 22 Eeigen=-11175.0592388010555 (Hartree) NormRD= 0.0000000249144 SCF= 23 Eeigen=-11175.0552467846337 (Hartree) NormRD= 0.0000000039591 SCF= 24 Eeigen=-11175.0533840218523 (Hartree) NormRD= 0.0000000004716 SCF= 25 Eeigen=-11175.0527805698202 (Hartree) NormRD= 0.0000000001230 SCF= 26 Eeigen=-11175.0527194376700 (Hartree) NormRD= 0.0000000000883 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8137832626044 n= 2 l= 0 -494.9179926877455 n= 2 l= 1 -430.8777946619555 n= 3 l= 0 -117.9983783448517 n= 3 l= 1 -99.3127441726992 n= 3 l= 2 -77.5802118029856 n= 4 l= 0 -24.9068618575262 n= 4 l= 1 -18.7770136305657 n= 4 l= 2 -11.0104879568580 n= 4 l= 3 -2.7432225898875 n= 5 l= 0 -3.6612257407303 n= 5 l= 1 -2.0432496011152 n= 5 l= 2 -0.2226338260619 n= 6 l= 0 -0.1916079245755 n= 6 l= 1 0.0403980019340 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11175.0527194376700 Ekin = 20234.7204449704914 EHart = 7160.3901567156572 Exc = -249.1839206831187 Eec = -45413.1929870094973 Etot = Ekin + EHart + Exc + Eec Etot = -18267.2663060064697 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19111965495832 l mu 0 1 0.42812016934912 l mu 0 2 1.35694645251787 l mu 0 3 2.47575641985212 l mu 0 4 3.75011605228076 l mu 1 0 0.04151012861961 l mu 1 1 0.67574231456505 l mu 1 2 1.64851846766041 l mu 1 3 2.84712491889149 l mu 1 4 4.30609457807419 l mu 2 0 -0.22103623659816 l mu 2 1 0.36623473412062 l mu 2 2 1.16144217145266 l mu 2 3 2.32025609391543 l mu 2 4 3.81463556144021 l mu 3 0 0.50942828886170 l mu 3 1 1.26673863874347 l mu 3 2 2.38468090802978 l mu 3 3 3.82617286717958 l mu 3 4 5.54877422974119 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5