*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B8.0_1s_CH Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B8.0_1s_CH # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.55 # default=smallest_cutoff_vps local.origin.ratio 5.00 # 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 100 # 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 off # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.00 # 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 20000.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13.1739643053993 (Hartree) NormRD= 1.0968051477191 SCF= 2 Eeigen=-13.4732101353341 (Hartree) NormRD= 1.1182975186042 SCF= 3 Eeigen=-13.4744102488215 (Hartree) NormRD= 1.1155272045635 SCF= 4 Eeigen=-11.6427772516238 (Hartree) NormRD= 0.4025467746587 SCF= 5 Eeigen=-10.0373797682631 (Hartree) NormRD= 0.0590538983429 SCF= 6 Eeigen= -9.5226944989293 (Hartree) NormRD= 0.0045745703918 SCF= 7 Eeigen= -9.3995517886322 (Hartree) NormRD= 0.0002367797637 SCF= 8 Eeigen= -9.3709243247976 (Hartree) NormRD= 0.0000112894227 SCF= 9 Eeigen= -9.3675398950666 (Hartree) NormRD= 0.0000006276565 SCF= 10 Eeigen= -9.3660413612579 (Hartree) NormRD= 0.0000000235956 SCF= 11 Eeigen= -9.3661139186895 (Hartree) NormRD= 0.0000000021808 SCF= 12 Eeigen= -9.3659797730313 (Hartree) NormRD= 0.0000000000710 SCF= 13 Eeigen= -9.3660161142567 (Hartree) NormRD= 0.0000000000190 SCF= 14 Eeigen= -9.3660147832792 (Hartree) NormRD= 0.0000000000159 SCF= 15 Eeigen= -9.3660147604121 (Hartree) NormRD= 0.0000000000158 SCF= 16 Eeigen= -9.3660147392995 (Hartree) NormRD= 0.0000000000158 SCF= 17 Eeigen= -9.3660147182235 (Hartree) NormRD= 0.0000000000157 SCF= 18 Eeigen= -9.3660146971836 (Hartree) NormRD= 0.0000000000157 SCF= 19 Eeigen= -9.3660146761799 (Hartree) NormRD= 0.0000000000156 SCF= 20 Eeigen= -9.3660146552127 (Hartree) NormRD= 0.0000000000156 SCF= 21 Eeigen= -9.3660146342814 (Hartree) NormRD= 0.0000000000155 SCF= 22 Eeigen= -9.3660146133863 (Hartree) NormRD= 0.0000000000155 SCF= 23 Eeigen= -9.3660145925273 (Hartree) NormRD= 0.0000000000154 SCF= 24 Eeigen= -9.3660145717044 (Hartree) NormRD= 0.0000000000154 SCF= 25 Eeigen= -9.3660145509173 (Hartree) NormRD= 0.0000000000153 SCF= 26 Eeigen= -9.3660145301660 (Hartree) NormRD= 0.0000000000153 SCF= 27 Eeigen= -9.3660145094504 (Hartree) NormRD= 0.0000000000153 SCF= 28 Eeigen= -9.3660144887703 (Hartree) NormRD= 0.0000000000152 SCF= 29 Eeigen= -9.3660144681260 (Hartree) NormRD= 0.0000000000152 SCF= 30 Eeigen= -9.3660144475172 (Hartree) NormRD= 0.0000000000151 SCF= 31 Eeigen= -9.3660144269441 (Hartree) NormRD= 0.0000000000151 SCF= 32 Eeigen= -9.3660144064062 (Hartree) NormRD= 0.0000000000150 SCF= 33 Eeigen= -9.3660143859039 (Hartree) NormRD= 0.0000000000150 SCF= 34 Eeigen= -9.3660143654369 (Hartree) NormRD= 0.0000000000149 SCF= 35 Eeigen= -9.3660143450050 (Hartree) NormRD= 0.0000000000149 SCF= 36 Eeigen= -9.3660143246084 (Hartree) NormRD= 0.0000000000148 SCF= 37 Eeigen= -9.3660143042466 (Hartree) NormRD= 0.0000000000148 SCF= 38 Eeigen= -9.3660142839202 (Hartree) NormRD= 0.0000000000148 SCF= 39 Eeigen= -9.3660142636288 (Hartree) NormRD= 0.0000000000147 SCF= 40 Eeigen= -9.3660142433724 (Hartree) NormRD= 0.0000000000147 SCF= 41 Eeigen= -9.3660142231509 (Hartree) NormRD= 0.0000000000146 SCF= 42 Eeigen= -9.3660142029645 (Hartree) NormRD= 0.0000000000146 SCF= 43 Eeigen= -9.3660141828125 (Hartree) NormRD= 0.0000000000145 SCF= 44 Eeigen= -9.3660141626953 (Hartree) NormRD= 0.0000000000145 SCF= 45 Eeigen= -9.3660141426126 (Hartree) NormRD= 0.0000000000144 SCF= 46 Eeigen= -9.3660141225647 (Hartree) NormRD= 0.0000000000144 SCF= 47 Eeigen= -9.3660141025512 (Hartree) NormRD= 0.0000000000144 SCF= 48 Eeigen= -9.3660140825722 (Hartree) NormRD= 0.0000000000143 SCF= 49 Eeigen= -9.3660140626281 (Hartree) NormRD= 0.0000000000143 SCF= 50 Eeigen= -9.3660140427180 (Hartree) NormRD= 0.0000000000142 SCF= 51 Eeigen= -9.3660140228421 (Hartree) NormRD= 0.0000000000142 SCF= 52 Eeigen= -9.3660140030007 (Hartree) NormRD= 0.0000000000141 SCF= 53 Eeigen= -9.3660139831930 (Hartree) NormRD= 0.0000000000141 SCF= 54 Eeigen= -9.3660139634198 (Hartree) NormRD= 0.0000000000141 SCF= 55 Eeigen= -9.3660139436803 (Hartree) NormRD= 0.0000000000140 SCF= 56 Eeigen= -9.3660139239750 (Hartree) NormRD= 0.0000000000140 SCF= 57 Eeigen= -9.3660139043036 (Hartree) NormRD= 0.0000000000139 SCF= 58 Eeigen= -9.3660138846659 (Hartree) NormRD= 0.0000000000139 SCF= 59 Eeigen= -9.3660138650626 (Hartree) NormRD= 0.0000000000138 SCF= 60 Eeigen= -9.3660138454929 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -8.0598798406294 n= 2 l= 0 -0.4396855843874 n= 2 l= 1 -0.2133814180443 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9.3660138454929 Ekin = 17.3225754003036 EHart = 8.8191132039727 Exc = -2.7672616583303 Eec = -40.7891719797685 Etot = Ekin + EHart + Exc + Eec Etot = -17.4147450338225 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -8.05992031050680 l mu 0 1 -0.42591417156884 l mu 0 2 -0.43176544093286 l mu 0 3 -0.04040180779826 l mu 0 4 0.48004073758144 l mu 0 5 1.20382759325183 l mu 0 6 2.11681501286356 l mu 0 7 3.21168988662629 l mu 0 8 4.48404950937258 l mu 0 9 5.93094783339966 l mu 0 10 7.55026945826643 l mu 0 11 9.34039939275334 l mu 0 12 11.30003571614248 l mu 0 13 13.42808264897796 l mu 0 14 15.72358345251553 l mu 1 0 -0.21338145133484 l mu 1 1 -0.37379736701327 l mu 1 2 -0.01463365954600 l mu 1 3 0.48388678940131 l mu 1 4 1.17724985658509 l mu 1 5 2.05394290895292 l mu 1 6 3.10876271084317 l mu 1 7 4.33862835945083 l mu 1 8 5.74125438125364 l mu 1 9 7.31455137236877 l mu 1 10 9.05636302456346 l mu 1 11 10.96445853883796 l mu 1 12 13.03671156022665 l mu 1 13 15.27137492381372 l mu 1 14 17.66734657172922 l mu 2 0 -0.25820243634765 l mu 2 1 0.02644391500566 l mu 2 2 0.46666184594631 l mu 2 3 1.08680225706527 l mu 2 4 1.88170850417408 l mu 2 5 2.84904931934159 l mu 2 6 3.98697257246051 l mu 2 7 5.29449182085749 l mu 2 8 6.77114083506260 l mu 2 9 8.41657180074632 l mu 2 10 10.23029500161108 l mu 2 11 12.21153943532890 l mu 2 12 14.35923724830646 l mu 2 13 16.67213056682459 l mu 2 14 19.14895922815898 l mu 3 0 0.00982832079548 l mu 3 1 0.37683895601917 l mu 3 2 0.91734147868614 l mu 3 3 1.63263947136940 l mu 3 4 2.52005737619633 l mu 3 5 3.57855844618274 l mu 3 6 4.80778504899043 l mu 3 7 6.20679385715187 l mu 3 8 7.77388879295429 l mu 3 9 9.50682366486035 l mu 3 10 11.40329354689168 l mu 3 11 13.46160283192929 l mu 3 12 15.68117294531397 l mu 3 13 18.06254299680398 l mu 3 14 20.60681703079872 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15