***************************************************** ***************************************************** 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 3 # # P_opt.dat, P7a_1.pao # # # Pbcc_opt.dat, P7b_1.pao # # # P2_opt.dat, P7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name P7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile P7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 15 max.occupied.N 3 total.electron 15.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 50 # 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 0.15 # default=1.0 pcc.ratio.origin 5.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-198.0232635445003 (Hartree) NormRD= 0.1352201188181 SCF= 2 Eeigen=-198.5918841748535 (Hartree) NormRD= 0.1885697392500 SCF= 3 Eeigen=-198.5863419824534 (Hartree) NormRD= 0.1882099596929 SCF= 4 Eeigen=-195.5760423804118 (Hartree) NormRD= 0.0347199067982 SCF= 5 Eeigen=-194.8931699684188 (Hartree) NormRD= 0.0041678716449 SCF= 6 Eeigen=-194.8248748108031 (Hartree) NormRD= 0.0002910509076 SCF= 7 Eeigen=-194.7775779302362 (Hartree) NormRD= 0.0000111102966 SCF= 8 Eeigen=-194.7744304392492 (Hartree) NormRD= 0.0000004250805 SCF= 9 Eeigen=-194.7714247643497 (Hartree) NormRD= 0.0000000159427 SCF= 10 Eeigen=-194.7717247053306 (Hartree) NormRD= 0.0000000008142 SCF= 11 Eeigen=-194.7714599978783 (Hartree) NormRD= 0.0000000000513 SCF= 12 Eeigen=-194.7715147706845 (Hartree) NormRD= 0.0000000000033 SCF= 13 Eeigen=-194.7715142585279 (Hartree) NormRD= 0.0000000000030 SCF= 14 Eeigen=-194.7715142439706 (Hartree) NormRD= 0.0000000000030 SCF= 15 Eeigen=-194.7715142294326 (Hartree) NormRD= 0.0000000000030 SCF= 16 Eeigen=-194.7715142149188 (Hartree) NormRD= 0.0000000000030 SCF= 17 Eeigen=-194.7715142004249 (Hartree) NormRD= 0.0000000000030 SCF= 18 Eeigen=-194.7715141859520 (Hartree) NormRD= 0.0000000000030 SCF= 19 Eeigen=-194.7715141715029 (Hartree) NormRD= 0.0000000000030 SCF= 20 Eeigen=-194.7715141570732 (Hartree) NormRD= 0.0000000000030 SCF= 21 Eeigen=-194.7715141426676 (Hartree) NormRD= 0.0000000000030 SCF= 22 Eeigen=-194.7715141282815 (Hartree) NormRD= 0.0000000000030 SCF= 23 Eeigen=-194.7715141139183 (Hartree) NormRD= 0.0000000000030 SCF= 24 Eeigen=-194.7715140995776 (Hartree) NormRD= 0.0000000000030 SCF= 25 Eeigen=-194.7715140852585 (Hartree) NormRD= 0.0000000000030 SCF= 26 Eeigen=-194.7715140709594 (Hartree) NormRD= 0.0000000000029 SCF= 27 Eeigen=-194.7715140566814 (Hartree) NormRD= 0.0000000000029 SCF= 28 Eeigen=-194.7715140424257 (Hartree) NormRD= 0.0000000000029 SCF= 29 Eeigen=-194.7715140281920 (Hartree) NormRD= 0.0000000000029 SCF= 30 Eeigen=-194.7715140139785 (Hartree) NormRD= 0.0000000000029 SCF= 31 Eeigen=-194.7715139997892 (Hartree) NormRD= 0.0000000000029 SCF= 32 Eeigen=-194.7715139856172 (Hartree) NormRD= 0.0000000000029 SCF= 33 Eeigen=-194.7715139714701 (Hartree) NormRD= 0.0000000000029 SCF= 34 Eeigen=-194.7715139573420 (Hartree) NormRD= 0.0000000000029 SCF= 35 Eeigen=-194.7715139432355 (Hartree) NormRD= 0.0000000000029 SCF= 36 Eeigen=-194.7715139291510 (Hartree) NormRD= 0.0000000000029 SCF= 37 Eeigen=-194.7715139150854 (Hartree) NormRD= 0.0000000000029 SCF= 38 Eeigen=-194.7715139010440 (Hartree) NormRD= 0.0000000000029 SCF= 39 Eeigen=-194.7715138870200 (Hartree) NormRD= 0.0000000000029 SCF= 40 Eeigen=-194.7715138730198 (Hartree) NormRD= 0.0000000000029 SCF= 41 Eeigen=-194.7715138590404 (Hartree) NormRD= 0.0000000000029 SCF= 42 Eeigen=-194.7715138450815 (Hartree) NormRD= 0.0000000000028 SCF= 43 Eeigen=-194.7715138311428 (Hartree) NormRD= 0.0000000000028 SCF= 44 Eeigen=-194.7715138172258 (Hartree) NormRD= 0.0000000000028 SCF= 45 Eeigen=-194.7715138033290 (Hartree) NormRD= 0.0000000000028 SCF= 46 Eeigen=-194.7715137894539 (Hartree) NormRD= 0.0000000000028 SCF= 47 Eeigen=-194.7715137755984 (Hartree) NormRD= 0.0000000000028 SCF= 48 Eeigen=-194.7715137617638 (Hartree) NormRD= 0.0000000000028 SCF= 49 Eeigen=-194.7715137479501 (Hartree) NormRD= 0.0000000000028 SCF= 50 Eeigen=-194.7715137341573 (Hartree) NormRD= 0.0000000000028 SCF= 51 Eeigen=-194.7715137203848 (Hartree) NormRD= 0.0000000000028 SCF= 52 Eeigen=-194.7715137066347 (Hartree) NormRD= 0.0000000000028 SCF= 53 Eeigen=-194.7715136929049 (Hartree) NormRD= 0.0000000000028 SCF= 54 Eeigen=-194.7715136791956 (Hartree) NormRD= 0.0000000000028 SCF= 55 Eeigen=-194.7715136655066 (Hartree) NormRD= 0.0000000000028 SCF= 56 Eeigen=-194.7715136518386 (Hartree) NormRD= 0.0000000000028 SCF= 57 Eeigen=-194.7715136381906 (Hartree) NormRD= 0.0000000000028 SCF= 58 Eeigen=-194.7715136245621 (Hartree) NormRD= 0.0000000000027 SCF= 59 Eeigen=-194.7715136109549 (Hartree) NormRD= 0.0000000000027 SCF= 60 Eeigen=-194.7715135973685 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -76.5382314717612 n= 2 l= 0 -6.3769387623339 n= 2 l= 1 -4.5602487239546 n= 3 l= 0 -0.5026832962415 n= 3 l= 1 -0.1914380643226 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -194.7715135973685 Ekin = 342.9633552314551 EHart = 153.7453878421151 Exc = -22.9815798840426 Eec = -815.5917891927279 Etot = Ekin + EHart + Exc + Eec Etot = -341.8646260032003 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.50268581551964 l mu 0 1 0.11031789865432 l mu 0 2 0.66197529279089 l mu 0 3 1.47866905363049 l mu 0 4 2.51542017799868 l mu 0 5 3.73550996605899 l mu 0 6 5.11551302886751 l mu 0 7 6.67186045035655 l mu 0 8 8.44293835911864 l mu 0 9 10.44292925561636 l mu 0 10 12.66224283475095 l mu 0 11 15.09052028834086 l mu 0 12 17.72649705884296 l mu 0 13 20.57413655161984 l mu 0 14 23.63556237305760 l mu 1 0 -0.19143733977094 l mu 1 1 0.22644205074216 l mu 1 2 0.80769809248060 l mu 1 3 1.63185958458433 l mu 1 4 2.67196799625015 l mu 1 5 3.91375387904968 l mu 1 6 5.36078883625322 l mu 1 7 7.02683483965561 l mu 1 8 8.91882638822589 l mu 1 9 11.03170062714255 l mu 1 10 13.35614099807638 l mu 1 11 15.88731056436826 l mu 1 12 18.62717212443232 l mu 1 13 21.57990084387676 l mu 1 14 24.74666643437225 l mu 2 0 0.14782035468359 l mu 2 1 0.47660851956819 l mu 2 2 1.05409942399380 l mu 2 3 1.86045388734886 l mu 2 4 2.89510285518343 l mu 2 5 4.16156575370786 l mu 2 6 5.66296844507399 l mu 2 7 7.39804085461353 l mu 2 8 9.36154205316243 l mu 2 9 11.54646901378329 l mu 2 10 13.94685492503540 l mu 2 11 16.55993627514690 l mu 2 12 19.38627215984662 l mu 2 13 22.42763519899868 l mu 2 14 25.68460538038679 l mu 3 0 0.39323516569052 l mu 3 1 0.91922565073171 l mu 3 2 1.66561735867467 l mu 3 3 2.65288462273626 l mu 3 4 3.87726886509493 l mu 3 5 5.32789865430450 l mu 3 6 6.99974620163708 l mu 3 7 8.88816780285026 l mu 3 8 10.98753623600302 l mu 3 9 13.29694212513949 l mu 3 10 15.81767314676006 l mu 3 11 18.55119519532286 l mu 3 12 21.49910601421836 l mu 3 13 24.66049883755592 l mu 3 14 28.03386547195048 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15