*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si8.0_SCH2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si8.0_SCH2p # 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 5.0 # # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.1 # default=1.0 pcc.ratio.origin 10.0 # 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 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-216.3240568489137 (Hartree) NormRD=156.9503931689168 SCF= 2 Eeigen=-217.0613131499570 (Hartree) NormRD=157.3669088720267 SCF= 3 Eeigen=-217.0690674438788 (Hartree) NormRD=157.0553380707010 SCF= 4 Eeigen=-195.5424889639202 (Hartree) NormRD= 39.7093405613704 SCF= 5 Eeigen=-178.1771676603576 (Hartree) NormRD= 11.1537420843814 SCF= 6 Eeigen=-155.6175806174644 (Hartree) NormRD= 4.1673493407285 SCF= 7 Eeigen=-166.5011806297300 (Hartree) NormRD= 0.5315419594288 SCF= 8 Eeigen=-167.8268714969947 (Hartree) NormRD= 0.1199032815785 SCF= 9 Eeigen=-167.7697065007396 (Hartree) NormRD= 0.0292943890780 SCF= 10 Eeigen=-167.6528495310943 (Hartree) NormRD= 0.0071637666086 SCF= 11 Eeigen=-167.5867795115721 (Hartree) NormRD= 0.0017474005932 SCF= 12 Eeigen=-167.5539951834884 (Hartree) NormRD= 0.0004255756849 SCF= 13 Eeigen=-167.5379871994842 (Hartree) NormRD= 0.0001035747236 SCF= 14 Eeigen=-167.5301501924395 (Hartree) NormRD= 0.0000252086232 SCF= 15 Eeigen=-167.5263033130953 (Hartree) NormRD= 0.0000061400581 SCF= 16 Eeigen=-167.5244141461379 (Hartree) NormRD= 0.0000014976109 SCF= 17 Eeigen=-167.5234872328997 (Hartree) NormRD= 0.0000003659806 SCF= 18 Eeigen=-167.5230331230111 (Hartree) NormRD= 0.0000000896468 SCF= 19 Eeigen=-167.5228110129510 (Hartree) NormRD= 0.0000000220180 SCF= 20 Eeigen=-167.5227025573056 (Hartree) NormRD= 0.0000000054238 SCF= 21 Eeigen=-167.5226496822821 (Hartree) NormRD= 0.0000000013404 SCF= 22 Eeigen=-167.5226239448659 (Hartree) NormRD= 0.0000000003324 SCF= 23 Eeigen=-167.5226114372654 (Hartree) NormRD= 0.0000000000827 SCF= 24 Eeigen=-167.5226094201309 (Hartree) NormRD= 0.0000000000575 SCF= 25 Eeigen=-167.5226092818736 (Hartree) NormRD= 0.0000000000559 SCF= 26 Eeigen=-167.5226092719605 (Hartree) NormRD= 0.0000000000558 SCF= 27 Eeigen=-167.5226092620528 (Hartree) NormRD= 0.0000000000557 SCF= 28 Eeigen=-167.5226092521594 (Hartree) NormRD= 0.0000000000556 SCF= 29 Eeigen=-167.5226092422754 (Hartree) NormRD= 0.0000000000555 SCF= 30 Eeigen=-167.5226092324007 (Hartree) NormRD= 0.0000000000554 SCF= 31 Eeigen=-167.5226092225355 (Hartree) NormRD= 0.0000000000553 SCF= 32 Eeigen=-167.5226092126828 (Hartree) NormRD= 0.0000000000551 SCF= 33 Eeigen=-167.5226092028401 (Hartree) NormRD= 0.0000000000550 SCF= 34 Eeigen=-167.5226091930083 (Hartree) NormRD= 0.0000000000549 SCF= 35 Eeigen=-167.5226091831845 (Hartree) NormRD= 0.0000000000548 SCF= 36 Eeigen=-167.5226091733709 (Hartree) NormRD= 0.0000000000547 SCF= 37 Eeigen=-167.5226091635695 (Hartree) NormRD= 0.0000000000546 SCF= 38 Eeigen=-167.5226091537782 (Hartree) NormRD= 0.0000000000545 SCF= 39 Eeigen=-167.5226091439964 (Hartree) NormRD= 0.0000000000544 SCF= 40 Eeigen=-167.5226091342224 (Hartree) NormRD= 0.0000000000543 SCF= 41 Eeigen=-167.5226091244600 (Hartree) NormRD= 0.0000000000542 SCF= 42 Eeigen=-167.5226091147073 (Hartree) NormRD= 0.0000000000541 SCF= 43 Eeigen=-167.5226091049627 (Hartree) NormRD= 0.0000000000539 SCF= 44 Eeigen=-167.5226090952302 (Hartree) NormRD= 0.0000000000538 SCF= 45 Eeigen=-167.5226090855069 (Hartree) NormRD= 0.0000000000537 SCF= 46 Eeigen=-167.5226090757966 (Hartree) NormRD= 0.0000000000536 SCF= 47 Eeigen=-167.5226090660938 (Hartree) NormRD= 0.0000000000535 SCF= 48 Eeigen=-167.5226090564027 (Hartree) NormRD= 0.0000000000534 SCF= 49 Eeigen=-167.5226090467216 (Hartree) NormRD= 0.0000000000533 SCF= 50 Eeigen=-167.5226090370519 (Hartree) NormRD= 0.0000000000532 SCF= 51 Eeigen=-167.5226090273897 (Hartree) NormRD= 0.0000000000531 SCF= 52 Eeigen=-167.5226090177384 (Hartree) NormRD= 0.0000000000530 SCF= 53 Eeigen=-167.5226090080956 (Hartree) NormRD= 0.0000000000529 SCF= 54 Eeigen=-167.5226089984652 (Hartree) NormRD= 0.0000000000528 SCF= 55 Eeigen=-167.5226089888420 (Hartree) NormRD= 0.0000000000527 SCF= 56 Eeigen=-167.5226089792295 (Hartree) NormRD= 0.0000000000526 SCF= 57 Eeigen=-167.5226089696260 (Hartree) NormRD= 0.0000000000525 SCF= 58 Eeigen=-167.5226089600320 (Hartree) NormRD= 0.0000000000523 SCF= 59 Eeigen=-167.5226089504510 (Hartree) NormRD= 0.0000000000522 SCF= 60 Eeigen=-167.5226089408783 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -66.6561498949911 n= 2 l= 0 -5.7878335234595 n= 2 l= 1 -4.2154823556678 n= 3 l= 0 -0.4810455118244 n= 3 l= 1 -0.1983797673297 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -167.5226089408783 Ekin = 286.8294426845559 EHart = 124.3092658810360 Exc = -19.8583040242344 Eec = -677.3985297546508 Etot = Ekin + EHart + Exc + Eec Etot = -286.1181252132932 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.48104795446256 l mu 0 1 -0.06278980041998 l mu 0 2 0.33626728177563 l mu 0 3 0.94406869618691 l mu 0 4 1.73360080486955 l mu 0 5 2.67923433449214 l mu 0 6 3.75806302450738 l mu 0 7 4.96179329462683 l mu 0 8 6.30763837763563 l mu 0 9 7.81909038216819 l mu 0 10 9.50272772122325 l mu 0 11 11.35246934845972 l mu 0 12 13.36232207711219 l mu 0 13 15.53140288935237 l mu 0 14 17.86181157085420 l mu 1 0 -0.19837995445554 l mu 1 1 0.02079519492898 l mu 1 2 0.43763503840817 l mu 1 3 1.05211592405304 l mu 1 4 1.84345555258560 l mu 1 5 2.79877248024993 l mu 1 6 3.91377646323410 l mu 1 7 5.19039330634202 l mu 1 8 6.63182668390334 l mu 1 9 8.23832866853184 l mu 1 10 10.00742547495908 l mu 1 11 11.93681221485921 l mu 1 12 14.02622464037593 l mu 1 13 16.27678048823050 l mu 1 14 18.68920276709021 l mu 2 0 -0.07635665806806 l mu 2 1 0.16977900745408 l mu 2 2 0.59176208914782 l mu 2 3 1.18914678587000 l mu 2 4 1.96378911297431 l mu 2 5 2.91637771897900 l mu 2 6 4.04828016399940 l mu 2 7 5.35866521317195 l mu 2 8 6.84433251599366 l mu 2 9 8.50067541235494 l mu 2 10 10.32309070416257 l mu 2 11 12.30847333364211 l mu 2 12 14.45603548841605 l mu 2 13 16.76678611352245 l mu 2 14 19.24197815342363 l mu 3 0 0.19372281606058 l mu 3 1 0.56886459772691 l mu 3 2 1.11280054320863 l mu 3 3 1.83588731292568 l mu 3 4 2.73761769727388 l mu 3 5 3.81680328613283 l mu 3 6 5.07062125388203 l mu 3 7 6.49495553004413 l mu 3 8 8.08519625766087 l mu 3 9 9.83825186903117 l mu 3 10 11.75362340801534 l mu 3 11 13.83209095924068 l mu 3 12 16.07393117991602 l mu 3 13 18.47872853131525 l mu 3 14 21.04597938733143 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15