***************************************************** ***************************************************** 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_opt9H.dat, Si9Ha_1.pao # # # Sidia_opt9H.dat, Si9Hb_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si9.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si9.0Hp # 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 9.0 # 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=-221.3847079935291 (Hartree) NormRD=155.0162536766066 SCF= 2 Eeigen=-222.0666919655930 (Hartree) NormRD=155.4740194474128 SCF= 3 Eeigen=-222.0487144173088 (Hartree) NormRD=155.1627193803941 SCF= 4 Eeigen=-216.5987621428321 (Hartree) NormRD= 49.2976896236702 SCF= 5 Eeigen=-208.1283950152641 (Hartree) NormRD= 19.8526835104067 SCF= 6 Eeigen=-153.0567070910140 (Hartree) NormRD= 6.4874066506586 SCF= 7 Eeigen=-165.9248277584323 (Hartree) NormRD= 1.2585003919088 SCF= 8 Eeigen=-164.3946207850082 (Hartree) NormRD= 0.1924960292207 SCF= 9 Eeigen=-163.9143445993178 (Hartree) NormRD= 0.0358664323565 SCF= 10 Eeigen=-163.7215838143087 (Hartree) NormRD= 0.0074890088557 SCF= 11 Eeigen=-163.6349322730348 (Hartree) NormRD= 0.0016679895171 SCF= 12 Eeigen=-163.5941782059002 (Hartree) NormRD= 0.0003860240608 SCF= 13 Eeigen=-163.5745677727306 (Hartree) NormRD= 0.0000915222295 SCF= 14 Eeigen=-163.5649973844727 (Hartree) NormRD= 0.0000220545798 SCF= 15 Eeigen=-163.5602834996959 (Hartree) NormRD= 0.0000053773588 SCF= 16 Eeigen=-163.5579474795989 (Hartree) NormRD= 0.0000013230494 SCF= 17 Eeigen=-163.5567850474110 (Hartree) NormRD= 0.0000003279418 SCF= 18 Eeigen=-163.5562048945326 (Hartree) NormRD= 0.0000000817992 SCF= 19 Eeigen=-163.5559146851916 (Hartree) NormRD= 0.0000000205157 SCF= 20 Eeigen=-163.5557692342854 (Hartree) NormRD= 0.0000000051707 SCF= 21 Eeigen=-163.5556962091512 (Hartree) NormRD= 0.0000000013089 SCF= 22 Eeigen=-163.5556594860249 (Hartree) NormRD= 0.0000000003327 SCF= 23 Eeigen=-163.5556409893217 (Hartree) NormRD= 0.0000000000849 SCF= 24 Eeigen=-163.5556378851725 (Hartree) NormRD= 0.0000000000592 SCF= 25 Eeigen=-163.5556376651302 (Hartree) NormRD= 0.0000000000576 SCF= 26 Eeigen=-163.5556376497582 (Hartree) NormRD= 0.0000000000575 SCF= 27 Eeigen=-163.5556376344003 (Hartree) NormRD= 0.0000000000574 SCF= 28 Eeigen=-163.5556376190587 (Hartree) NormRD= 0.0000000000573 SCF= 29 Eeigen=-163.5556376037330 (Hartree) NormRD= 0.0000000000572 SCF= 30 Eeigen=-163.5556375884202 (Hartree) NormRD= 0.0000000000570 SCF= 31 Eeigen=-163.5556375731266 (Hartree) NormRD= 0.0000000000569 SCF= 32 Eeigen=-163.5556375578436 (Hartree) NormRD= 0.0000000000568 SCF= 33 Eeigen=-163.5556375425758 (Hartree) NormRD= 0.0000000000567 SCF= 34 Eeigen=-163.5556375273252 (Hartree) NormRD= 0.0000000000566 SCF= 35 Eeigen=-163.5556375120892 (Hartree) NormRD= 0.0000000000565 SCF= 36 Eeigen=-163.5556374968675 (Hartree) NormRD= 0.0000000000564 SCF= 37 Eeigen=-163.5556374816601 (Hartree) NormRD= 0.0000000000563 SCF= 38 Eeigen=-163.5556374664708 (Hartree) NormRD= 0.0000000000561 SCF= 39 Eeigen=-163.5556374512976 (Hartree) NormRD= 0.0000000000560 SCF= 40 Eeigen=-163.5556374361327 (Hartree) NormRD= 0.0000000000559 SCF= 41 Eeigen=-163.5556374209874 (Hartree) NormRD= 0.0000000000558 SCF= 42 Eeigen=-163.5556374058558 (Hartree) NormRD= 0.0000000000557 SCF= 43 Eeigen=-163.5556373907399 (Hartree) NormRD= 0.0000000000556 SCF= 44 Eeigen=-163.5556373756394 (Hartree) NormRD= 0.0000000000555 SCF= 45 Eeigen=-163.5556373605551 (Hartree) NormRD= 0.0000000000554 SCF= 46 Eeigen=-163.5556373454809 (Hartree) NormRD= 0.0000000000553 SCF= 47 Eeigen=-163.5556373304263 (Hartree) NormRD= 0.0000000000552 SCF= 48 Eeigen=-163.5556373153850 (Hartree) NormRD= 0.0000000000550 SCF= 49 Eeigen=-163.5556373003583 (Hartree) NormRD= 0.0000000000549 SCF= 50 Eeigen=-163.5556372853455 (Hartree) NormRD= 0.0000000000548 SCF= 51 Eeigen=-163.5556372703504 (Hartree) NormRD= 0.0000000000547 SCF= 52 Eeigen=-163.5556372553682 (Hartree) NormRD= 0.0000000000546 SCF= 53 Eeigen=-163.5556372403991 (Hartree) NormRD= 0.0000000000545 SCF= 54 Eeigen=-163.5556372254460 (Hartree) NormRD= 0.0000000000544 SCF= 55 Eeigen=-163.5556372105079 (Hartree) NormRD= 0.0000000000543 SCF= 56 Eeigen=-163.5556371955875 (Hartree) NormRD= 0.0000000000542 SCF= 57 Eeigen=-163.5556371806788 (Hartree) NormRD= 0.0000000000541 SCF= 58 Eeigen=-163.5556371657874 (Hartree) NormRD= 0.0000000000540 SCF= 59 Eeigen=-163.5556371509091 (Hartree) NormRD= 0.0000000000539 SCF= 60 Eeigen=-163.5556371360468 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -65.5955735854000 n= 2 l= 0 -5.1200632830075 n= 2 l= 1 -3.5071955153324 n= 3 l= 0 -0.3939717307708 n= 3 l= 1 -0.1466234228481 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -163.5556371360468 Ekin = 290.4959382619010 EHart = 132.2148352329274 Exc = -20.6351002900062 Eec = -691.8836986505792 Etot = Ekin + EHart + Exc + Eec Etot = -289.8080254457569 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.39397237046947 l mu 0 1 -0.20533316493826 l mu 0 2 0.10073485766919 l mu 0 3 0.55419880975626 l mu 0 4 1.15123888285398 l mu 0 5 1.87039530018947 l mu 0 6 2.69482486190050 l mu 0 7 3.62289977065022 l mu 0 8 4.67200991727432 l mu 0 9 5.85907704094037 l mu 0 10 7.18621626743550 l mu 0 11 8.64636406722758 l mu 0 12 10.23210867507754 l mu 0 13 11.94011956028707 l mu 0 14 13.77157322455002 l mu 1 0 -3.50731616648724 l mu 1 1 -0.14531545253484 l mu 1 2 -0.14949550246911 l mu 1 3 0.15144317519562 l mu 1 4 0.61075361383627 l mu 1 5 1.22263923406809 l mu 1 6 1.97942101715261 l mu 1 7 2.87728021838922 l mu 1 8 3.91391043274947 l mu 1 9 5.08769293217086 l mu 1 10 6.39731997003952 l mu 1 11 7.84160881526099 l mu 1 12 9.41947359781262 l mu 1 13 11.12999309927924 l mu 1 14 12.97249784231616 l mu 2 0 -0.26372137760738 l mu 2 1 -0.00635234427872 l mu 2 2 0.31195180378814 l mu 2 3 0.77031407574885 l mu 2 4 1.36515191451127 l mu 2 5 2.09491874541928 l mu 2 6 2.96016295802676 l mu 2 7 3.96142197936401 l mu 2 8 5.09864528716015 l mu 2 9 6.37126976192451 l mu 2 10 7.77841287470533 l mu 2 11 9.31907743282938 l mu 2 12 10.99229665775566 l mu 2 13 12.79718388286682 l mu 2 14 14.73289926892683 l mu 3 0 0.03874785380401 l mu 3 1 0.31229162256462 l mu 3 2 0.72909736003749 l mu 3 3 1.28978065992585 l mu 3 4 1.99259632867341 l mu 3 5 2.83623816223901 l mu 3 6 3.81779855258818 l mu 3 7 4.93298354210919 l mu 3 8 6.17709078495818 l mu 3 9 7.54664288076508 l mu 3 10 9.04062108641740 l mu 3 11 10.66006456629677 l mu 3 12 12.40648642877537 l mu 3 13 14.28084512006910 l mu 3 14 16.28363299655842 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15