*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si7.0_SCH2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si7.0_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 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-216.3240643146128 (Hartree) NormRD=156.9503762295462 SCF= 2 Eeigen=-217.0613238082941 (Hartree) NormRD=157.3669713058977 SCF= 3 Eeigen=-217.0690927973451 (Hartree) NormRD=157.0554874549855 SCF= 4 Eeigen=-195.5426001225803 (Hartree) NormRD= 39.7079662026344 SCF= 5 Eeigen=-178.1793053491987 (Hartree) NormRD= 11.1267584760926 SCF= 6 Eeigen=-156.0699563182871 (Hartree) NormRD= 3.9369289736434 SCF= 7 Eeigen=-166.2632216346399 (Hartree) NormRD= 0.5237357905756 SCF= 8 Eeigen=-167.6784198129891 (Hartree) NormRD= 0.1180414840226 SCF= 9 Eeigen=-167.6516771069386 (Hartree) NormRD= 0.0288387664462 SCF= 10 Eeigen=-167.5364072152184 (Hartree) NormRD= 0.0070467268967 SCF= 11 Eeigen=-167.4674149191924 (Hartree) NormRD= 0.0017169518732 SCF= 12 Eeigen=-167.4324773013969 (Hartree) NormRD= 0.0004178079747 SCF= 13 Eeigen=-167.4153148503273 (Hartree) NormRD= 0.0001016434395 SCF= 14 Eeigen=-167.4069045338337 (Hartree) NormRD= 0.0000247383383 SCF= 15 Eeigen=-167.4027757057495 (Hartree) NormRD= 0.0000060271007 SCF= 16 Eeigen=-167.4007464081157 (Hartree) NormRD= 0.0000014706813 SCF= 17 Eeigen=-167.3997488671876 (Hartree) NormRD= 0.0000003595776 SCF= 18 Eeigen=-167.3992587357835 (Hartree) NormRD= 0.0000000881232 SCF= 19 Eeigen=-167.3990180910799 (Hartree) NormRD= 0.0000000216543 SCF= 20 Eeigen=-167.3989000498178 (Hartree) NormRD= 0.0000000053366 SCF= 21 Eeigen=-167.3988421956659 (Hartree) NormRD= 0.0000000013193 SCF= 22 Eeigen=-167.3988138679718 (Hartree) NormRD= 0.0000000003273 SCF= 23 Eeigen=-167.3988000086953 (Hartree) NormRD= 0.0000000000815 SCF= 24 Eeigen=-167.3987977917253 (Hartree) NormRD= 0.0000000000570 SCF= 25 Eeigen=-167.3987976413549 (Hartree) NormRD= 0.0000000000555 SCF= 26 Eeigen=-167.3987976302279 (Hartree) NormRD= 0.0000000000554 SCF= 27 Eeigen=-167.3987976191132 (Hartree) NormRD= 0.0000000000552 SCF= 28 Eeigen=-167.3987976080119 (Hartree) NormRD= 0.0000000000551 SCF= 29 Eeigen=-167.3987975969214 (Hartree) NormRD= 0.0000000000550 SCF= 30 Eeigen=-167.3987975858433 (Hartree) NormRD= 0.0000000000549 SCF= 31 Eeigen=-167.3987975747741 (Hartree) NormRD= 0.0000000000548 SCF= 32 Eeigen=-167.3987975637167 (Hartree) NormRD= 0.0000000000547 SCF= 33 Eeigen=-167.3987975526695 (Hartree) NormRD= 0.0000000000546 SCF= 34 Eeigen=-167.3987975416366 (Hartree) NormRD= 0.0000000000545 SCF= 35 Eeigen=-167.3987975306117 (Hartree) NormRD= 0.0000000000544 SCF= 36 Eeigen=-167.3987975195972 (Hartree) NormRD= 0.0000000000543 SCF= 37 Eeigen=-167.3987975085977 (Hartree) NormRD= 0.0000000000542 SCF= 38 Eeigen=-167.3987974976078 (Hartree) NormRD= 0.0000000000540 SCF= 39 Eeigen=-167.3987974866288 (Hartree) NormRD= 0.0000000000539 SCF= 40 Eeigen=-167.3987974756608 (Hartree) NormRD= 0.0000000000538 SCF= 41 Eeigen=-167.3987974647073 (Hartree) NormRD= 0.0000000000537 SCF= 42 Eeigen=-167.3987974537643 (Hartree) NormRD= 0.0000000000536 SCF= 43 Eeigen=-167.3987974428298 (Hartree) NormRD= 0.0000000000535 SCF= 44 Eeigen=-167.3987974319053 (Hartree) NormRD= 0.0000000000534 SCF= 45 Eeigen=-167.3987974209948 (Hartree) NormRD= 0.0000000000533 SCF= 46 Eeigen=-167.3987974100949 (Hartree) NormRD= 0.0000000000532 SCF= 47 Eeigen=-167.3987973992054 (Hartree) NormRD= 0.0000000000531 SCF= 48 Eeigen=-167.3987973883271 (Hartree) NormRD= 0.0000000000530 SCF= 49 Eeigen=-167.3987973774608 (Hartree) NormRD= 0.0000000000529 SCF= 50 Eeigen=-167.3987973666042 (Hartree) NormRD= 0.0000000000528 SCF= 51 Eeigen=-167.3987973557603 (Hartree) NormRD= 0.0000000000527 SCF= 52 Eeigen=-167.3987973449254 (Hartree) NormRD= 0.0000000000525 SCF= 53 Eeigen=-167.3987973341043 (Hartree) NormRD= 0.0000000000524 SCF= 54 Eeigen=-167.3987973232931 (Hartree) NormRD= 0.0000000000523 SCF= 55 Eeigen=-167.3987973124922 (Hartree) NormRD= 0.0000000000522 SCF= 56 Eeigen=-167.3987973017041 (Hartree) NormRD= 0.0000000000521 SCF= 57 Eeigen=-167.3987972909258 (Hartree) NormRD= 0.0000000000520 SCF= 58 Eeigen=-167.3987972801570 (Hartree) NormRD= 0.0000000000519 SCF= 59 Eeigen=-167.3987972694014 (Hartree) NormRD= 0.0000000000518 SCF= 60 Eeigen=-167.3987972586573 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -66.6459023342144 n= 2 l= 0 -5.7781821147113 n= 2 l= 1 -4.2057683999191 n= 3 l= 0 -0.4742788368177 n= 3 l= 1 -0.1910762291917 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -167.3987972586573 Ekin = 286.8646239769727 EHart = 124.4315087094081 Exc = -19.8683891747617 Eec = -677.5411226611043 Etot = Ekin + EHart + Exc + Eec Etot = -286.1133791494852 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.47428115668793 l mu 0 1 -0.01881811020029 l mu 0 2 0.53382362614476 l mu 0 3 1.35548548582957 l mu 0 4 2.39530549958116 l mu 0 5 3.61175941429462 l mu 0 6 4.98500751023279 l mu 0 7 6.54217686840962 l mu 0 8 8.32070835763818 l mu 0 9 10.32562105376656 l mu 0 10 12.54509106829455 l mu 0 11 14.97330704793234 l mu 0 12 17.61273518747766 l mu 0 13 20.46605124138054 l mu 0 14 23.53215702863127 l mu 1 0 -0.19107721391646 l mu 1 1 0.08397053967938 l mu 1 2 0.65567813692843 l mu 1 3 1.48023067588195 l mu 1 4 2.52593118830005 l mu 1 5 3.78117356489332 l mu 1 6 5.24799239455290 l mu 1 7 6.93201860389683 l mu 1 8 8.83311329856784 l mu 1 9 10.94673928228757 l mu 1 10 13.27029970545840 l mu 1 11 15.80497443197506 l mu 1 12 18.55240159929733 l mu 1 13 21.51220630392731 l mu 1 14 24.68322921904890 l mu 2 0 -0.06396062988308 l mu 2 1 0.26158953560857 l mu 2 2 0.82415971762139 l mu 2 3 1.62170129114184 l mu 2 4 2.65535399799685 l mu 2 5 3.92801431714359 l mu 2 6 5.43909046400692 l mu 2 7 7.18304658867980 l mu 2 8 9.15165584580562 l mu 2 9 11.33740903147872 l mu 2 10 13.73664018262125 l mu 2 11 16.35004711629448 l mu 2 12 19.17990616113146 l mu 2 13 22.22676515679510 l mu 2 14 25.48886699039840 l mu 3 0 0.26850341351272 l mu 3 1 0.76250893198814 l mu 3 2 1.49015802966423 l mu 3 3 2.45580877300221 l mu 3 4 3.65881558231308 l mu 3 5 5.09479530385559 l mu 3 6 6.75661988369275 l mu 3 7 8.63640031783993 l mu 3 8 10.72987211637362 l mu 3 9 13.03737918985823 l mu 3 10 15.55999005587086 l mu 3 11 18.29729982243453 l mu 3 12 21.24843618178732 l mu 3 13 24.41262074060410 l mu 3 14 27.78927452634880 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15