***************************************************** ***************************************************** 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 # # As_opt.dat, As9.0opt1.pao # # # As2_opt.dat, a part of As9.0opt2.pao # # # As2_g_opt.dat, a part of As9.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.500 # 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 3 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 70 # 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 0.8 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1411.5492290552399 (Hartree) NormRD= 88.5370130829361 SCF= 2 Eeigen=-1388.2328976528531 (Hartree) NormRD=114.5696388459379 SCF= 3 Eeigen=-1388.1122298713417 (Hartree) NormRD=114.3677092883101 SCF= 4 Eeigen=-1355.2866651947916 (Hartree) NormRD= 17.1834115214264 SCF= 5 Eeigen=-1345.4807738477132 (Hartree) NormRD= 6.6025898819261 SCF= 6 Eeigen=-1324.2590021242711 (Hartree) NormRD= 6.4534060367244 SCF= 7 Eeigen=-1319.6880389125392 (Hartree) NormRD= 1.2574775283486 SCF= 8 Eeigen=-1318.4408247652250 (Hartree) NormRD= 0.2536930030631 SCF= 9 Eeigen=-1317.7167975056852 (Hartree) NormRD= 0.0517568768660 SCF= 10 Eeigen=-1317.4351824201046 (Hartree) NormRD= 0.0107973046115 SCF= 11 Eeigen=-1317.3041518042712 (Hartree) NormRD= 0.0022940120061 SCF= 12 Eeigen=-1317.2481265260701 (Hartree) NormRD= 0.0004972009871 SCF= 13 Eeigen=-1317.2230771362811 (Hartree) NormRD= 0.0001097836496 SCF= 14 Eeigen=-1317.2120336923238 (Hartree) NormRD= 0.0000246749980 SCF= 15 Eeigen=-1317.2070930312639 (Hartree) NormRD= 0.0000056365465 SCF= 16 Eeigen=-1317.2048783039090 (Hartree) NormRD= 0.0000013064585 SCF= 17 Eeigen=-1317.2038772654093 (Hartree) NormRD= 0.0000003067134 SCF= 18 Eeigen=-1317.2034222682564 (Hartree) NormRD= 0.0000000728067 SCF= 19 Eeigen=-1317.2032140124500 (Hartree) NormRD= 0.0000000174463 SCF= 20 Eeigen=-1317.2031181458149 (Hartree) NormRD= 0.0000000042139 SCF= 21 Eeigen=-1317.2030737063055 (Hartree) NormRD= 0.0000000010246 SCF= 22 Eeigen=-1317.2030529899550 (Hartree) NormRD= 0.0000000002505 SCF= 23 Eeigen=-1317.2030432757806 (Hartree) NormRD= 0.0000000000615 SCF= 24 Eeigen=-1317.2030421286108 (Hartree) NormRD= 0.0000000000470 SCF= 25 Eeigen=-1317.2030420673250 (Hartree) NormRD= 0.0000000000463 SCF= 26 Eeigen=-1317.2030420594369 (Hartree) NormRD= 0.0000000000462 SCF= 27 Eeigen=-1317.2030420515523 (Hartree) NormRD= 0.0000000000461 SCF= 28 Eeigen=-1317.2030420436865 (Hartree) NormRD= 0.0000000000460 SCF= 29 Eeigen=-1317.2030420358296 (Hartree) NormRD= 0.0000000000459 SCF= 30 Eeigen=-1317.2030420279816 (Hartree) NormRD= 0.0000000000458 SCF= 31 Eeigen=-1317.2030420201402 (Hartree) NormRD= 0.0000000000457 SCF= 32 Eeigen=-1317.2030420122926 (Hartree) NormRD= 0.0000000000456 SCF= 33 Eeigen=-1317.2030420044678 (Hartree) NormRD= 0.0000000000455 SCF= 34 Eeigen=-1317.2030419966500 (Hartree) NormRD= 0.0000000000454 SCF= 35 Eeigen=-1317.2030419888358 (Hartree) NormRD= 0.0000000000453 SCF= 36 Eeigen=-1317.2030419810308 (Hartree) NormRD= 0.0000000000452 SCF= 37 Eeigen=-1317.2030419732375 (Hartree) NormRD= 0.0000000000452 SCF= 38 Eeigen=-1317.2030419654482 (Hartree) NormRD= 0.0000000000451 SCF= 39 Eeigen=-1317.2030419576668 (Hartree) NormRD= 0.0000000000450 SCF= 40 Eeigen=-1317.2030419498958 (Hartree) NormRD= 0.0000000000449 SCF= 41 Eeigen=-1317.2030419421283 (Hartree) NormRD= 0.0000000000448 SCF= 42 Eeigen=-1317.2030419343728 (Hartree) NormRD= 0.0000000000447 SCF= 43 Eeigen=-1317.2030419266239 (Hartree) NormRD= 0.0000000000446 SCF= 44 Eeigen=-1317.2030419188889 (Hartree) NormRD= 0.0000000000445 SCF= 45 Eeigen=-1317.2030419111534 (Hartree) NormRD= 0.0000000000444 SCF= 46 Eeigen=-1317.2030419034265 (Hartree) NormRD= 0.0000000000443 SCF= 47 Eeigen=-1317.2030418957104 (Hartree) NormRD= 0.0000000000443 SCF= 48 Eeigen=-1317.2030418880056 (Hartree) NormRD= 0.0000000000442 SCF= 49 Eeigen=-1317.2030418802956 (Hartree) NormRD= 0.0000000000441 SCF= 50 Eeigen=-1317.2030418726001 (Hartree) NormRD= 0.0000000000440 SCF= 51 Eeigen=-1317.2030418649106 (Hartree) NormRD= 0.0000000000439 SCF= 52 Eeigen=-1317.2030418572369 (Hartree) NormRD= 0.0000000000438 SCF= 53 Eeigen=-1317.2030418495738 (Hartree) NormRD= 0.0000000000437 SCF= 54 Eeigen=-1317.2030418419160 (Hartree) NormRD= 0.0000000000436 SCF= 55 Eeigen=-1317.2030418342686 (Hartree) NormRD= 0.0000000000435 SCF= 56 Eeigen=-1317.2030418266302 (Hartree) NormRD= 0.0000000000435 SCF= 57 Eeigen=-1317.2030418189947 (Hartree) NormRD= 0.0000000000434 SCF= 58 Eeigen=-1317.2030418113698 (Hartree) NormRD= 0.0000000000433 SCF= 59 Eeigen=-1317.2030418037455 (Hartree) NormRD= 0.0000000000432 SCF= 60 Eeigen=-1317.2030417961394 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -430.3626930229652 n= 2 l= 0 -54.5967818142888 n= 2 l= 1 -47.8868363274321 n= 3 l= 0 -6.9860647473755 n= 3 l= 1 -4.9085639727069 n= 3 l= 2 -1.4912065274824 n= 4 l= 0 -0.5302993279258 n= 4 l= 1 -0.1889656317902 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.2030417961394 Ekin = 2306.6561149853846 EHart = 968.1557826919383 Exc = -83.8884181857658 Eec = -5451.4145475054738 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4910680139169 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.53030285395241 l mu 0 1 0.02328955440915 l mu 0 2 0.32664312051082 l mu 0 3 0.79819772939078 l mu 0 4 1.42151819545488 l mu 0 5 2.18308906074544 l mu 0 6 3.07053442855119 l mu 0 7 4.07012524217698 l mu 0 8 5.17015555586485 l mu 0 9 6.36917933631576 l mu 0 10 7.67955551877528 l mu 0 11 9.11659279858875 l mu 0 12 10.68670195066604 l mu 0 13 12.38826289385722 l mu 0 14 14.21793724304787 l mu 1 0 -0.18896402754788 l mu 1 1 0.10607851194248 l mu 1 2 0.44381644941633 l mu 1 3 0.93568837846243 l mu 1 4 1.57105926654784 l mu 1 5 2.33822982286594 l mu 1 6 3.22729187060864 l mu 1 7 4.23272827489998 l mu 1 8 5.35681039181891 l mu 1 9 6.60745647464186 l mu 1 10 7.99092447002827 l mu 1 11 9.50760606625483 l mu 1 12 11.15373947834752 l mu 1 13 12.92524875714829 l mu 1 14 14.82046222972582 l mu 2 0 -1.49120854851642 l mu 2 1 0.10128717818259 l mu 2 2 0.33248525285366 l mu 2 3 0.72334024164722 l mu 2 4 1.26957290239337 l mu 2 5 1.96598393070319 l mu 2 6 2.80982374506901 l mu 2 7 3.79817697577801 l mu 2 8 4.92784594933874 l mu 2 9 6.19500652417220 l mu 2 10 7.59515148847482 l mu 2 11 9.12350416260035 l mu 2 12 10.77599472391479 l mu 2 13 12.55065308567833 l mu 2 14 14.44864715684171 l mu 3 0 0.23459518335459 l mu 3 1 0.55080222138839 l mu 3 2 0.98501408443559 l mu 3 3 1.55384411299383 l mu 3 4 2.26162126958666 l mu 3 5 3.11021550245828 l mu 3 6 4.09854386932153 l mu 3 7 5.22321915930103 l mu 3 8 6.47909321895822 l mu 3 9 7.85980009682244 l mu 3 10 9.35904681364916 l mu 3 11 10.97291295802849 l mu 3 12 12.70219873311299 l mu 3 13 14.55249981909652 l mu 3 14 16.53097794972786 l mu 4 0 0.36430884140090 l mu 4 1 0.76813048505145 l mu 4 2 1.28675647006979 l mu 4 3 1.92950933894528 l mu 4 4 2.70078981608202 l mu 4 5 3.60401631047990 l mu 4 6 4.64221824547560 l mu 4 7 5.81700166914001 l mu 4 8 7.12821747652644 l mu 4 9 8.57395354943257 l mu 4 10 10.15074551340390 l mu 4 11 11.85407605874105 l mu 4 12 13.67926407937672 l mu 4 13 15.62276393696077 l mu 4 14 17.68350790019952 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15