***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Sn_opt.dat, Sn11a_1.pao # # # Sndia_opt.dat, Sn9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sn11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sn11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 50 max.occupied.N 5 total.electron 50.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4214.8892019111008 (Hartree) NormRD=27996.6573985282230 SCF= 2 Eeigen=-4217.0937596243584 (Hartree) NormRD=27973.2310458928187 SCF= 3 Eeigen=-4379.3528139186756 (Hartree) NormRD=2269.3111886072288 SCF= 4 Eeigen=-3659.3316770231722 (Hartree) NormRD=509.7047244078593 SCF= 5 Eeigen=-3645.1366937585076 (Hartree) NormRD=274.4981652799093 SCF= 6 Eeigen=-3795.1395829623430 (Hartree) NormRD= 39.4139211164431 SCF= 7 Eeigen=-3726.4300782783375 (Hartree) NormRD= 1.7523642407980 SCF= 8 Eeigen=-3760.2531322333871 (Hartree) NormRD= 0.5101225182148 SCF= 9 Eeigen=-3741.0345243522015 (Hartree) NormRD= 0.0419985498430 SCF= 10 Eeigen=-3752.1724336617767 (Hartree) NormRD= 0.0239571424026 SCF= 11 Eeigen=-3745.6413766822034 (Hartree) NormRD= 0.0055909881570 SCF= 12 Eeigen=-3749.4434388892942 (Hartree) NormRD= 0.0022659384569 SCF= 13 Eeigen=-3747.2125082936450 (Hartree) NormRD= 0.0007083440199 SCF= 14 Eeigen=-3748.5146387730770 (Hartree) NormRD= 0.0002531079067 SCF= 15 Eeigen=-3747.7519154411102 (Hartree) NormRD= 0.0000847248994 SCF= 16 Eeigen=-3748.1976994095658 (Hartree) NormRD= 0.0000293059956 SCF= 17 Eeigen=-3747.9368057720967 (Hartree) NormRD= 0.0000099734847 SCF= 18 Eeigen=-3748.0893713509990 (Hartree) NormRD= 0.0000034218228 SCF= 19 Eeigen=-3748.0001120056859 (Hartree) NormRD= 0.0000011692825 SCF= 20 Eeigen=-3748.0523192648288 (Hartree) NormRD= 0.0000004003578 SCF= 21 Eeigen=-3748.0217786472112 (Hartree) NormRD= 0.0000001369458 SCF= 22 Eeigen=-3748.0396428086183 (Hartree) NormRD= 0.0000000468656 SCF= 23 Eeigen=-3748.0291929746295 (Hartree) NormRD= 0.0000000160348 SCF= 24 Eeigen=-3748.0353055842024 (Hartree) NormRD= 0.0000000054869 SCF= 25 Eeigen=-3748.0317299609419 (Hartree) NormRD= 0.0000000018774 SCF= 26 Eeigen=-3748.0338215370884 (Hartree) NormRD= 0.0000000006424 SCF= 27 Eeigen=-3748.0325980536086 (Hartree) NormRD= 0.0000000002198 SCF= 28 Eeigen=-3748.0330578092226 (Hartree) NormRD= 0.0000000000001 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1065.0614318821772 n= 2 l= 0 -160.7832371214191 n= 2 l= 1 -144.3878005035635 n= 3 l= 0 -31.0275359772237 n= 3 l= 1 -25.6629659327874 n= 3 l= 2 -17.3866590232538 n= 4 l= 0 -4.9153287187601 n= 4 l= 1 -3.2936325564689 n= 4 l= 2 -0.9483110350833 n= 5 l= 0 -0.3862306886012 n= 5 l= 1 -0.1347172462855 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3748.0330578092226 Ekin = 6472.6076154466355 EHart = 2477.3204749276561 Exc = -164.6601144151711 Eec = -14961.3651775866110 Etot = Ekin + EHart + Exc + Eec Etot = -6176.0972016274909 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.38623214013399 l mu 0 1 0.00601773323272 l mu 0 2 0.21003534674370 l mu 0 3 0.52685105119129 l mu 0 4 0.94703893999412 l mu 0 5 1.46122398491799 l mu 0 6 2.06074832079425 l mu 0 7 2.73560063835842 l mu 0 8 3.47601436077541 l mu 0 9 4.27841943669888 l mu 0 10 5.15031988549781 l mu 0 11 6.10387035144598 l mu 0 12 7.14533523351649 l mu 0 13 8.27442460145627 l mu 0 14 9.48922479833323 l mu 1 0 -0.13471616504222 l mu 1 1 0.06712239361697 l mu 1 2 0.29702187568711 l mu 1 3 0.63060878091611 l mu 1 4 1.05911422360317 l mu 1 5 1.57082556319453 l mu 1 6 2.15369805577835 l mu 1 7 2.80360942244398 l mu 1 8 3.53214089284487 l mu 1 9 4.35484513202019 l mu 1 10 5.27567318721284 l mu 1 11 6.28885617927456 l mu 1 12 7.38665589466964 l mu 1 13 8.56422120516001 l mu 1 14 9.82149747399044 l mu 2 0 -0.94831939524349 l mu 2 1 0.05772134830202 l mu 2 2 0.21499735020520 l mu 2 3 0.47983431493360 l mu 2 4 0.84667906071898 l mu 2 5 1.31021877976179 l mu 2 6 1.86816179730878 l mu 2 7 2.51884197631962 l mu 2 8 3.26107406931418 l mu 2 9 4.09395194347968 l mu 2 10 5.01665959099837 l mu 2 11 6.02839979894972 l mu 2 12 7.12839593389125 l mu 2 13 8.31592264984026 l mu 2 14 9.59034388848530 l mu 3 0 0.14759201291097 l mu 3 1 0.34776368243933 l mu 3 2 0.61193585626629 l mu 3 3 0.93491799315128 l mu 3 4 1.31292490416854 l mu 3 5 1.76640920753835 l mu 3 6 2.31402681552863 l mu 3 7 2.95857899690372 l mu 3 8 3.69762868212860 l mu 3 9 4.52927250950685 l mu 3 10 5.45262030851310 l mu 3 11 6.46726025139850 l mu 3 12 7.57287767479269 l mu 3 13 8.76910037450376 l mu 3 14 10.05546259143177 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15