*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si9.0_SCH2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si9.0_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 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-216.3240564974526 (Hartree) NormRD=156.9503920791175 SCF= 2 Eeigen=-217.0613056624815 (Hartree) NormRD=157.3668645079267 SCF= 3 Eeigen=-217.0690632642036 (Hartree) NormRD=157.0553075224261 SCF= 4 Eeigen=-195.5424120507575 (Hartree) NormRD= 39.7038760718980 SCF= 5 Eeigen=-178.1913416582654 (Hartree) NormRD= 11.1393699983975 SCF= 6 Eeigen=-155.6698228248420 (Hartree) NormRD= 4.1636731667880 SCF= 7 Eeigen=-166.6668350453966 (Hartree) NormRD= 0.5297367672791 SCF= 8 Eeigen=-167.8832763090289 (Hartree) NormRD= 0.1199818365507 SCF= 9 Eeigen=-167.8092830764639 (Hartree) NormRD= 0.0293112112065 SCF= 10 Eeigen=-167.6935194320739 (Hartree) NormRD= 0.0071710812234 SCF= 11 Eeigen=-167.6298529607301 (Hartree) NormRD= 0.0017503505959 SCF= 12 Eeigen=-167.5985057214570 (Hartree) NormRD= 0.0004265238116 SCF= 13 Eeigen=-167.5832181682010 (Hartree) NormRD= 0.0001038392665 SCF= 14 Eeigen=-167.5757328738927 (Hartree) NormRD= 0.0000252766545 SCF= 15 Eeigen=-167.5720599774590 (Hartree) NormRD= 0.0000061567504 SCF= 16 Eeigen=-167.5702585626661 (Hartree) NormRD= 0.0000015015973 SCF= 17 Eeigen=-167.5693766138209 (Hartree) NormRD= 0.0000003669180 SCF= 18 Eeigen=-167.5689457937567 (Hartree) NormRD= 0.0000000898652 SCF= 19 Eeigen=-167.5687358306779 (Hartree) NormRD= 0.0000000220686 SCF= 20 Eeigen=-167.5686337338564 (Hartree) NormRD= 0.0000000054355 SCF= 21 Eeigen=-167.5685841970180 (Hartree) NormRD= 0.0000000013431 SCF= 22 Eeigen=-167.5685602144111 (Hartree) NormRD= 0.0000000003330 SCF= 23 Eeigen=-167.5685486294042 (Hartree) NormRD= 0.0000000000829 SCF= 24 Eeigen=-167.5685467702540 (Hartree) NormRD= 0.0000000000575 SCF= 25 Eeigen=-167.5685466428731 (Hartree) NormRD= 0.0000000000560 SCF= 26 Eeigen=-167.5685466337742 (Hartree) NormRD= 0.0000000000559 SCF= 27 Eeigen=-167.5685466246795 (Hartree) NormRD= 0.0000000000557 SCF= 28 Eeigen=-167.5685466155973 (Hartree) NormRD= 0.0000000000556 SCF= 29 Eeigen=-167.5685466065235 (Hartree) NormRD= 0.0000000000555 SCF= 30 Eeigen=-167.5685465974569 (Hartree) NormRD= 0.0000000000554 SCF= 31 Eeigen=-167.5685465884034 (Hartree) NormRD= 0.0000000000553 SCF= 32 Eeigen=-167.5685465793563 (Hartree) NormRD= 0.0000000000552 SCF= 33 Eeigen=-167.5685465703198 (Hartree) NormRD= 0.0000000000551 SCF= 34 Eeigen=-167.5685465612952 (Hartree) NormRD= 0.0000000000550 SCF= 35 Eeigen=-167.5685465522763 (Hartree) NormRD= 0.0000000000549 SCF= 36 Eeigen=-167.5685465432703 (Hartree) NormRD= 0.0000000000548 SCF= 37 Eeigen=-167.5685465342708 (Hartree) NormRD= 0.0000000000546 SCF= 38 Eeigen=-167.5685465252797 (Hartree) NormRD= 0.0000000000545 SCF= 39 Eeigen=-167.5685465162971 (Hartree) NormRD= 0.0000000000544 SCF= 40 Eeigen=-167.5685465073284 (Hartree) NormRD= 0.0000000000543 SCF= 41 Eeigen=-167.5685464983681 (Hartree) NormRD= 0.0000000000542 SCF= 42 Eeigen=-167.5685464894140 (Hartree) NormRD= 0.0000000000541 SCF= 43 Eeigen=-167.5685464804712 (Hartree) NormRD= 0.0000000000540 SCF= 44 Eeigen=-167.5685464715392 (Hartree) NormRD= 0.0000000000539 SCF= 45 Eeigen=-167.5685464626160 (Hartree) NormRD= 0.0000000000538 SCF= 46 Eeigen=-167.5685464537013 (Hartree) NormRD= 0.0000000000537 SCF= 47 Eeigen=-167.5685464447937 (Hartree) NormRD= 0.0000000000536 SCF= 48 Eeigen=-167.5685464358953 (Hartree) NormRD= 0.0000000000535 SCF= 49 Eeigen=-167.5685464270069 (Hartree) NormRD= 0.0000000000533 SCF= 50 Eeigen=-167.5685464181294 (Hartree) NormRD= 0.0000000000532 SCF= 51 Eeigen=-167.5685464092596 (Hartree) NormRD= 0.0000000000531 SCF= 52 Eeigen=-167.5685464004004 (Hartree) NormRD= 0.0000000000530 SCF= 53 Eeigen=-167.5685463915493 (Hartree) NormRD= 0.0000000000529 SCF= 54 Eeigen=-167.5685463827074 (Hartree) NormRD= 0.0000000000528 SCF= 55 Eeigen=-167.5685463738753 (Hartree) NormRD= 0.0000000000527 SCF= 56 Eeigen=-167.5685463650520 (Hartree) NormRD= 0.0000000000526 SCF= 57 Eeigen=-167.5685463562382 (Hartree) NormRD= 0.0000000000525 SCF= 58 Eeigen=-167.5685463474346 (Hartree) NormRD= 0.0000000000524 SCF= 59 Eeigen=-167.5685463386381 (Hartree) NormRD= 0.0000000000523 SCF= 60 Eeigen=-167.5685463298511 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -66.6598923178542 n= 2 l= 0 -5.7914099844024 n= 2 l= 1 -4.2190808375666 n= 3 l= 0 -0.4836471236516 n= 3 l= 1 -0.2010810967339 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -167.5685463298511 Ekin = 286.8179436334515 EHart = 124.2634273124768 Exc = -19.8545407475222 Eec = -677.3462328944933 Etot = Ekin + EHart + Exc + Eec Etot = -286.1194026960871 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.48364917353415 l mu 0 1 -0.08392210570294 l mu 0 2 0.21753281704868 l mu 0 3 0.68056078267303 l mu 0 4 1.29407629450639 l mu 0 5 2.04097019056314 l mu 0 6 2.90602090276005 l mu 0 7 3.87607303672122 l mu 0 8 4.94788525769076 l mu 0 9 6.13288865685768 l mu 0 10 7.44643790287622 l mu 0 11 8.89466358644504 l mu 0 12 10.47492608383524 l mu 0 13 12.18265906245379 l mu 0 14 14.01562381135488 l mu 1 0 -0.20108108535384 l mu 1 1 -0.01282545371395 l mu 1 2 0.30224345169077 l mu 1 3 0.77433305342446 l mu 1 4 1.39071181860264 l mu 1 5 2.14028920458922 l mu 1 6 3.01726130423410 l mu 1 7 4.02010324518492 l mu 1 8 5.15030571456035 l mu 1 9 6.40981267385734 l mu 1 10 7.79894742083161 l mu 1 11 9.31635441641279 l mu 1 12 10.96034889590979 l mu 1 13 12.73017028878736 l mu 1 14 14.62618255868240 l mu 2 0 -0.08192849905123 l mu 2 1 0.11337521428175 l mu 2 2 0.44039915593362 l mu 2 3 0.90447001015544 l mu 2 4 1.50670781157887 l mu 2 5 2.24683641170439 l mu 2 6 3.12571145965761 l mu 2 7 4.14391847757532 l mu 2 8 5.30072815440909 l mu 2 9 6.59416962415574 l mu 2 10 8.02148582226175 l mu 2 11 9.57977727358151 l mu 2 12 11.26673635119279 l mu 2 13 13.08121342023380 l mu 2 14 15.02329356556911 l mu 3 0 0.14460252686214 l mu 3 1 0.44020610596921 l mu 3 2 0.86258828769030 l mu 3 3 1.42416857380709 l mu 3 4 2.12469531572686 l mu 3 5 2.96392141570153 l mu 3 6 3.94079876656093 l mu 3 7 5.05348123318498 l mu 3 8 6.29942875853826 l mu 3 9 7.67578653745460 l mu 3 10 9.18037288427730 l mu 3 11 10.81242873606773 l mu 3 12 12.57229128848753 l mu 3 13 14.46039471456133 l mu 3 14 16.47671274802848 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15