*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt8.5 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 2.351 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 8.50000 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=-19124.5122765333326 (Hartree) NormRD=165045.5786184694443 SCF= 2 Eeigen=-15165.1429253202750 (Hartree) NormRD=212790.8682488937047 SCF= 3 Eeigen=-12160.8662937214849 (Hartree) NormRD=208729.2748757213703 SCF= 4 Eeigen=-12172.2714263929702 (Hartree) NormRD=186274.4530907134758 SCF= 5 Eeigen=-12361.4517470288083 (Hartree) NormRD=42336.7318428225699 SCF= 6 Eeigen=-11229.9186121755083 (Hartree) NormRD=5117.3813045247734 SCF= 7 Eeigen=-11055.3455314851271 (Hartree) NormRD=321.3484468272184 SCF= 8 Eeigen=-11330.1901877756591 (Hartree) NormRD= 33.3331432728811 SCF= 9 Eeigen=-11028.4250346775934 (Hartree) NormRD= 20.9788047004006 SCF= 10 Eeigen=-11463.5350342850761 (Hartree) NormRD= 27.8214749047398 SCF= 11 Eeigen=-11247.9687091509604 (Hartree) NormRD= 0.7403024073714 SCF= 12 Eeigen=-11191.4718425056326 (Hartree) NormRD= 0.0675412407707 SCF= 13 Eeigen=-11181.1692647460222 (Hartree) NormRD= 0.0264570973180 SCF= 14 Eeigen=-11179.6871842741548 (Hartree) NormRD= 0.0038415585764 SCF= 15 Eeigen=-11178.5610658558780 (Hartree) NormRD= 0.0003033143964 SCF= 16 Eeigen=-11178.5126415578688 (Hartree) NormRD= 0.0000661869540 SCF= 17 Eeigen=-11178.6198963642400 (Hartree) NormRD= 0.0000165188226 SCF= 18 Eeigen=-11178.3375423761572 (Hartree) NormRD= 0.0000099252527 SCF= 19 Eeigen=-11178.7814918597051 (Hartree) NormRD= 0.0000255096676 SCF= 20 Eeigen=-11178.6044770393164 (Hartree) NormRD= 0.0000024074130 SCF= 21 Eeigen=-11178.5384181955324 (Hartree) NormRD= 0.0000001858899 SCF= 22 Eeigen=-11178.5197169062776 (Hartree) NormRD= 0.0000000492184 SCF= 23 Eeigen=-11178.5176950988371 (Hartree) NormRD= 0.0000000031843 SCF= 24 Eeigen=-11178.5164626462538 (Hartree) NormRD= 0.0000000005306 SCF= 25 Eeigen=-11178.5166657506525 (Hartree) NormRD= 0.0000000000173 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8982438892826 n= 2 l= 0 -494.9720029738028 n= 2 l= 1 -430.9281853749392 n= 3 l= 0 -118.0425673090726 n= 3 l= 1 -99.3602930083405 n= 3 l= 2 -77.6221469281734 n= 4 l= 0 -24.9489485803962 n= 4 l= 1 -18.8209110822571 n= 4 l= 2 -11.0534979149459 n= 4 l= 3 -2.7841587282160 n= 5 l= 0 -3.7026856412094 n= 5 l= 1 -2.0847861225680 n= 5 l= 2 -0.2611133768054 n= 6 l= 0 -0.2329670308500 n= 6 l= 1 -0.0430818032132 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11178.5166657506525 Ekin = 20234.2748690680673 EHart = 7157.3848493893229 Exc = -249.1395213554123 Eec = -45410.2608240090849 Etot = Ekin + EHart + Exc + Eec Etot = -18267.7406269071071 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23256634028245 l mu 0 1 0.10000963814018 l mu 0 2 0.51940851041624 l mu 0 3 1.11051030909988 l mu 0 4 1.82809993498339 l mu 1 0 -0.04252354595542 l mu 1 1 0.22964755722896 l mu 1 2 0.68617937928288 l mu 1 3 1.30083281168274 l mu 1 4 2.04196554590979 l mu 2 0 -0.25971529932117 l mu 2 1 0.13314535838608 l mu 2 2 0.48506369735267 l mu 2 3 1.01524545651569 l mu 2 4 1.71272508546614 l mu 3 0 0.23864575343615 l mu 3 1 0.59894198073642 l mu 3 2 1.11129949226225 l mu 3 3 1.78999797893063 l mu 3 4 2.63095363424856 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5