***************************************************** ***************************************************** 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, P8a_1.pao # # # Pbcc_opt.dat, P8b_1.pao # # # P2_opt.dat, P8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name P8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile P8.0p # 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 60 # 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 8.0 # 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=-197.9141717445928 (Hartree) NormRD= 0.1346604663464 SCF= 2 Eeigen=-198.4827687410800 (Hartree) NormRD= 0.1881217492113 SCF= 3 Eeigen=-198.4774470984852 (Hartree) NormRD= 0.1877617622748 SCF= 4 Eeigen=-195.5794339721470 (Hartree) NormRD= 0.0350037412875 SCF= 5 Eeigen=-194.9856514997433 (Hartree) NormRD= 0.0042223554624 SCF= 6 Eeigen=-194.9496034666792 (Hartree) NormRD= 0.0002945201033 SCF= 7 Eeigen=-194.9018740409833 (Hartree) NormRD= 0.0000111471857 SCF= 8 Eeigen=-194.9020137560936 (Hartree) NormRD= 0.0000004478860 SCF= 9 Eeigen=-194.8981244160272 (Hartree) NormRD= 0.0000000184343 SCF= 10 Eeigen=-194.8989159624940 (Hartree) NormRD= 0.0000000013180 SCF= 11 Eeigen=-194.8984546635358 (Hartree) NormRD= 0.0000000001323 SCF= 12 Eeigen=-194.8986087157568 (Hartree) NormRD= 0.0000000000187 SCF= 13 Eeigen=-194.8985998754625 (Hartree) NormRD= 0.0000000000126 SCF= 14 Eeigen=-194.8985997405398 (Hartree) NormRD= 0.0000000000125 SCF= 15 Eeigen=-194.8985996724801 (Hartree) NormRD= 0.0000000000124 SCF= 16 Eeigen=-194.8985996045389 (Hartree) NormRD= 0.0000000000124 SCF= 17 Eeigen=-194.8985995367144 (Hartree) NormRD= 0.0000000000123 SCF= 18 Eeigen=-194.8985994690072 (Hartree) NormRD= 0.0000000000123 SCF= 19 Eeigen=-194.8985994014168 (Hartree) NormRD= 0.0000000000123 SCF= 20 Eeigen=-194.8985993339419 (Hartree) NormRD= 0.0000000000122 SCF= 21 Eeigen=-194.8985992665838 (Hartree) NormRD= 0.0000000000122 SCF= 22 Eeigen=-194.8985991993399 (Hartree) NormRD= 0.0000000000121 SCF= 23 Eeigen=-194.8985991322134 (Hartree) NormRD= 0.0000000000121 SCF= 24 Eeigen=-194.8985990652011 (Hartree) NormRD= 0.0000000000121 SCF= 25 Eeigen=-194.8985989983054 (Hartree) NormRD= 0.0000000000120 SCF= 26 Eeigen=-194.8985989315247 (Hartree) NormRD= 0.0000000000120 SCF= 27 Eeigen=-194.8985988648598 (Hartree) NormRD= 0.0000000000119 SCF= 28 Eeigen=-194.8985987983092 (Hartree) NormRD= 0.0000000000119 SCF= 29 Eeigen=-194.8985987318713 (Hartree) NormRD= 0.0000000000118 SCF= 30 Eeigen=-194.8985986655498 (Hartree) NormRD= 0.0000000000118 SCF= 31 Eeigen=-194.8985985993421 (Hartree) NormRD= 0.0000000000118 SCF= 32 Eeigen=-194.8985985332486 (Hartree) NormRD= 0.0000000000117 SCF= 33 Eeigen=-194.8985984672686 (Hartree) NormRD= 0.0000000000117 SCF= 34 Eeigen=-194.8985984014022 (Hartree) NormRD= 0.0000000000116 SCF= 35 Eeigen=-194.8985983356491 (Hartree) NormRD= 0.0000000000116 SCF= 36 Eeigen=-194.8985982700097 (Hartree) NormRD= 0.0000000000116 SCF= 37 Eeigen=-194.8985982044835 (Hartree) NormRD= 0.0000000000115 SCF= 38 Eeigen=-194.8985981390688 (Hartree) NormRD= 0.0000000000115 SCF= 39 Eeigen=-194.8985980737696 (Hartree) NormRD= 0.0000000000115 SCF= 40 Eeigen=-194.8985980085801 (Hartree) NormRD= 0.0000000000114 SCF= 41 Eeigen=-194.8985979435035 (Hartree) NormRD= 0.0000000000114 SCF= 42 Eeigen=-194.8985978785388 (Hartree) NormRD= 0.0000000000113 SCF= 43 Eeigen=-194.8985978136862 (Hartree) NormRD= 0.0000000000113 SCF= 44 Eeigen=-194.8985977489467 (Hartree) NormRD= 0.0000000000113 SCF= 45 Eeigen=-194.8985976843178 (Hartree) NormRD= 0.0000000000112 SCF= 46 Eeigen=-194.8985976198009 (Hartree) NormRD= 0.0000000000112 SCF= 47 Eeigen=-194.8985975553953 (Hartree) NormRD= 0.0000000000111 SCF= 48 Eeigen=-194.8985974911004 (Hartree) NormRD= 0.0000000000111 SCF= 49 Eeigen=-194.8985974269162 (Hartree) NormRD= 0.0000000000111 SCF= 50 Eeigen=-194.8985973628409 (Hartree) NormRD= 0.0000000000110 SCF= 51 Eeigen=-194.8985972988773 (Hartree) NormRD= 0.0000000000110 SCF= 52 Eeigen=-194.8985972350217 (Hartree) NormRD= 0.0000000000110 SCF= 53 Eeigen=-194.8985971712779 (Hartree) NormRD= 0.0000000000109 SCF= 54 Eeigen=-194.8985971076447 (Hartree) NormRD= 0.0000000000109 SCF= 55 Eeigen=-194.8985970441207 (Hartree) NormRD= 0.0000000000108 SCF= 56 Eeigen=-194.8985969807048 (Hartree) NormRD= 0.0000000000108 SCF= 57 Eeigen=-194.8985969173999 (Hartree) NormRD= 0.0000000000108 SCF= 58 Eeigen=-194.8985968542028 (Hartree) NormRD= 0.0000000000107 SCF= 59 Eeigen=-194.8985967911142 (Hartree) NormRD= 0.0000000000107 SCF= 60 Eeigen=-194.8985967281351 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -76.5479020691048 n= 2 l= 0 -6.3861226694002 n= 2 l= 1 -4.5694839699423 n= 3 l= 0 -0.5092204770496 n= 3 l= 1 -0.1984008257908 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -194.8985967281351 Ekin = 342.9313399747339 EHart = 153.6196547714944 Exc = -22.9720754568622 Eec = -815.4478445247616 Etot = Ekin + EHart + Exc + Eec Etot = -341.8689252353956 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.50922286716842 l mu 0 1 0.05612093840935 l mu 0 2 0.45514259102933 l mu 0 3 1.06109416231077 l mu 0 4 1.84763407245753 l mu 0 5 2.79271117944261 l mu 0 6 3.87554655913211 l mu 0 7 5.08462505334312 l mu 0 8 6.43050773227781 l mu 0 9 7.93662586802190 l mu 0 10 9.61528158944985 l mu 0 11 11.46351798759487 l mu 0 12 13.47391779750528 l mu 0 13 15.64247880556799 l mu 0 14 17.96987321359094 l mu 1 0 -0.19839944680727 l mu 1 1 0.14697199910267 l mu 1 2 0.57527958712436 l mu 1 3 1.19229230039878 l mu 1 4 1.98249661414668 l mu 1 5 2.93251234841895 l mu 1 6 4.03664707816070 l mu 1 7 5.29838403138320 l mu 1 8 6.72583895555108 l mu 1 9 8.32376550378038 l mu 1 10 10.09051090271589 l mu 1 11 12.02079527655636 l mu 1 12 14.11002340700347 l mu 1 13 16.35698145209138 l mu 1 14 18.76353906438609 l mu 2 0 0.11652690367584 l mu 2 1 0.36163805304087 l mu 2 2 0.79454150621660 l mu 2 3 1.40173227379915 l mu 2 4 2.18094133544997 l mu 2 5 3.13268360351241 l mu 2 6 4.25937079925522 l mu 2 7 5.56252041278257 l mu 2 8 7.04137599391289 l mu 2 9 8.69315727531512 l mu 2 10 10.51395677968844 l mu 2 11 12.49992172118764 l mu 2 12 14.64839303207430 l mu 2 13 16.95851841011648 l mu 2 14 19.43093232488635 l mu 3 0 0.30197006900943 l mu 3 1 0.70620910222276 l mu 3 2 1.26601622083882 l mu 3 3 2.00431250191916 l mu 3 4 2.92377956207308 l mu 3 5 4.01821218569559 l mu 3 6 5.28177339352069 l mu 3 7 6.71313141164174 l mu 3 8 8.31011163332154 l mu 3 9 10.06842922821061 l mu 3 10 11.98642651844856 l mu 3 11 14.06506116776803 l mu 3 12 16.30488216554140 l mu 3 13 18.70667356252277 l mu 3 14 21.27145607147524 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15