***************************************************** ***************************************************** 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 # # Si_opt7H.dat, Si7Ha_1.pao # # # Sidia_opt7H.dat, Si7Hb_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si7.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si7.0Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 14 max.occupied.N 3 total.electron 14.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 3.00 # 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 0.2999 # default=1.0 pcc.ratio.origin 3.0 # 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 30000.0 # 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 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-221.3847158610603 (Hartree) NormRD=155.0162380992771 SCF= 2 Eeigen=-222.0667101386169 (Hartree) NormRD=155.4741264377867 SCF= 3 Eeigen=-222.0487431170915 (Hartree) NormRD=155.1629016020761 SCF= 4 Eeigen=-216.5977614253524 (Hartree) NormRD= 49.2884351119554 SCF= 5 Eeigen=-208.1196814303335 (Hartree) NormRD= 19.9481347576414 SCF= 6 Eeigen=-152.9802641478647 (Hartree) NormRD= 6.5645531786036 SCF= 7 Eeigen=-165.4115822833604 (Hartree) NormRD= 1.2502327440293 SCF= 8 Eeigen=-164.0891416126093 (Hartree) NormRD= 0.1934833760656 SCF= 9 Eeigen=-163.6624055353346 (Hartree) NormRD= 0.0361409044582 SCF= 10 Eeigen=-163.4778850791546 (Hartree) NormRD= 0.0075320913844 SCF= 11 Eeigen=-163.3880410446796 (Hartree) NormRD= 0.0016721878386 SCF= 12 Eeigen=-163.3429960372237 (Hartree) NormRD= 0.0003858204808 SCF= 13 Eeigen=-163.3203145046909 (Hartree) NormRD= 0.0000912659926 SCF= 14 Eeigen=-163.3089031211829 (Hartree) NormRD= 0.0000219606298 SCF= 15 Eeigen=-163.3031693001333 (Hartree) NormRD= 0.0000053498504 SCF= 16 Eeigen=-163.3002906973960 (Hartree) NormRD= 0.0000013155856 SCF= 17 Eeigen=-163.2988459922873 (Hartree) NormRD= 0.0000003259453 SCF= 18 Eeigen=-163.2981208407525 (Hartree) NormRD= 0.0000000812555 SCF= 19 Eeigen=-163.2977566756771 (Hartree) NormRD= 0.0000000203628 SCF= 20 Eeigen=-163.2975736810068 (Hartree) NormRD= 0.0000000051263 SCF= 21 Eeigen=-163.2974816350370 (Hartree) NormRD= 0.0000000012957 SCF= 22 Eeigen=-163.2974352853059 (Hartree) NormRD= 0.0000000003287 SCF= 23 Eeigen=-163.2974119218141 (Hartree) NormRD= 0.0000000000837 SCF= 24 Eeigen=-163.2974080455288 (Hartree) NormRD= 0.0000000000586 SCF= 25 Eeigen=-163.2974077739854 (Hartree) NormRD= 0.0000000000571 SCF= 26 Eeigen=-163.2974077545000 (Hartree) NormRD= 0.0000000000570 SCF= 27 Eeigen=-163.2974077350359 (Hartree) NormRD= 0.0000000000568 SCF= 28 Eeigen=-163.2974077155905 (Hartree) NormRD= 0.0000000000567 SCF= 29 Eeigen=-163.2974076961657 (Hartree) NormRD= 0.0000000000566 SCF= 30 Eeigen=-163.2974076767620 (Hartree) NormRD= 0.0000000000565 SCF= 31 Eeigen=-163.2974076573743 (Hartree) NormRD= 0.0000000000564 SCF= 32 Eeigen=-163.2974076380075 (Hartree) NormRD= 0.0000000000563 SCF= 33 Eeigen=-163.2974076186587 (Hartree) NormRD= 0.0000000000562 SCF= 34 Eeigen=-163.2974075993270 (Hartree) NormRD= 0.0000000000561 SCF= 35 Eeigen=-163.2974075800184 (Hartree) NormRD= 0.0000000000559 SCF= 36 Eeigen=-163.2974075607272 (Hartree) NormRD= 0.0000000000558 SCF= 37 Eeigen=-163.2974075414542 (Hartree) NormRD= 0.0000000000557 SCF= 38 Eeigen=-163.2974075222009 (Hartree) NormRD= 0.0000000000556 SCF= 39 Eeigen=-163.2974075029678 (Hartree) NormRD= 0.0000000000555 SCF= 40 Eeigen=-163.2974074837494 (Hartree) NormRD= 0.0000000000554 SCF= 41 Eeigen=-163.2974074645533 (Hartree) NormRD= 0.0000000000553 SCF= 42 Eeigen=-163.2974074453763 (Hartree) NormRD= 0.0000000000552 SCF= 43 Eeigen=-163.2974074262174 (Hartree) NormRD= 0.0000000000551 SCF= 44 Eeigen=-163.2974074070777 (Hartree) NormRD= 0.0000000000550 SCF= 45 Eeigen=-163.2974073879579 (Hartree) NormRD= 0.0000000000548 SCF= 46 Eeigen=-163.2974073688548 (Hartree) NormRD= 0.0000000000547 SCF= 47 Eeigen=-163.2974073497695 (Hartree) NormRD= 0.0000000000546 SCF= 48 Eeigen=-163.2974073307066 (Hartree) NormRD= 0.0000000000545 SCF= 49 Eeigen=-163.2974073116628 (Hartree) NormRD= 0.0000000000544 SCF= 50 Eeigen=-163.2974072926363 (Hartree) NormRD= 0.0000000000543 SCF= 51 Eeigen=-163.2974072736290 (Hartree) NormRD= 0.0000000000542 SCF= 52 Eeigen=-163.2974072546384 (Hartree) NormRD= 0.0000000000541 SCF= 53 Eeigen=-163.2974072356702 (Hartree) NormRD= 0.0000000000540 SCF= 54 Eeigen=-163.2974072167194 (Hartree) NormRD= 0.0000000000539 SCF= 55 Eeigen=-163.2974071977892 (Hartree) NormRD= 0.0000000000538 SCF= 56 Eeigen=-163.2974071788756 (Hartree) NormRD= 0.0000000000537 SCF= 57 Eeigen=-163.2974071599831 (Hartree) NormRD= 0.0000000000536 SCF= 58 Eeigen=-163.2974071411067 (Hartree) NormRD= 0.0000000000535 SCF= 59 Eeigen=-163.2974071222477 (Hartree) NormRD= 0.0000000000533 SCF= 60 Eeigen=-163.2974071034086 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -65.5747984572990 n= 2 l= 0 -5.1003358436880 n= 2 l= 1 -3.4873793035714 n= 3 l= 0 -0.3804104943756 n= 3 l= 1 -0.1310208456276 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -163.2974071034086 Ekin = 290.5596065691417 EHart = 132.4692793512874 Exc = -20.6543650899723 Eec = -692.1726890765200 Etot = Ekin + EHart + Exc + Eec Etot = -289.7981682460633 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.38041156441714 l mu 0 1 -0.15350005871975 l mu 0 2 0.39156237946982 l mu 0 3 1.18751118237617 l mu 0 4 2.17521858492584 l mu 0 5 3.31995605924152 l mu 0 6 4.65006892098059 l mu 0 7 6.21433369193347 l mu 0 8 8.01586184911424 l mu 0 9 10.03315261807418 l mu 0 10 12.25326201510446 l mu 0 11 14.67924699631233 l mu 0 12 17.31917299268630 l mu 0 13 20.17474437783714 l mu 0 14 23.24209877594581 l mu 1 0 -3.48750134736269 l mu 1 1 -0.12966340417005 l mu 1 2 -0.08502644175619 l mu 1 3 0.46149268493772 l mu 1 4 1.28049487943213 l mu 1 5 2.34742573859481 l mu 1 6 3.65396853462605 l mu 1 7 5.19529313034761 l mu 1 8 6.96778087609947 l mu 1 9 8.96818725897064 l mu 1 10 11.19368305295733 l mu 1 11 13.64227375751804 l mu 1 12 16.31298654384085 l mu 1 13 19.20546168383741 l mu 1 14 22.31917692461092 l mu 2 0 -0.24801292259079 l mu 2 1 0.11954334636694 l mu 2 2 0.67201658853267 l mu 2 3 1.45804921072099 l mu 2 4 2.47252964869850 l mu 2 5 3.71822568942081 l mu 2 6 5.19602386618562 l mu 2 7 6.90453995925968 l mu 2 8 8.84112356877137 l mu 2 9 11.00287416568884 l mu 2 10 13.38715593433039 l mu 2 11 15.99154501438175 l mu 2 12 18.81358268389614 l mu 2 13 21.85087341145152 l mu 2 14 25.10168015973596 l mu 3 0 0.13712218902520 l mu 3 1 0.61154705054104 l mu 3 2 1.33785467347026 l mu 3 3 2.30872973876846 l mu 3 4 3.51998866644516 l mu 3 5 4.96114399426436 l mu 3 6 6.61888920059432 l mu 3 7 8.48427373512375 l mu 3 8 10.55718086401254 l mu 3 9 12.84193421099156 l mu 3 10 15.34148861556253 l mu 3 11 18.05696559055999 l mu 3 12 20.98813210184490 l mu 3 13 24.13345395330801 l mu 3 14 27.49201806857854 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15