*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy8.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy8.0_OC # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # 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 0.900 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # 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 1.80 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 on # ON|OFF pcc.ratio 0.8 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 3000 # 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=-8456.7265544700695 (Hartree) NormRD=101652.9850721287512 SCF= 2 Eeigen=-8185.3021144217228 (Hartree) NormRD=97053.8277074172511 SCF= 3 Eeigen=-8176.1567777300133 (Hartree) NormRD=92526.8261549314047 SCF= 4 Eeigen=-8291.2755896792623 (Hartree) NormRD=23106.5807427124055 SCF= 5 Eeigen=-7567.8979725638210 (Hartree) NormRD=2489.2800377547978 SCF= 6 Eeigen=-7573.8103649894474 (Hartree) NormRD=194.6802664218558 SCF= 7 Eeigen=-7440.6599966785825 (Hartree) NormRD= 25.2947560595864 SCF= 8 Eeigen=-7905.0666997071776 (Hartree) NormRD= 53.5810387744625 SCF= 9 Eeigen=-7669.2639998582763 (Hartree) NormRD= 8.0119117541669 SCF= 10 Eeigen=-7542.0366009219442 (Hartree) NormRD= 0.7955790588922 SCF= 11 Eeigen=-7503.9291732944312 (Hartree) NormRD= 0.3821389754105 SCF= 12 Eeigen=-7498.6523820698512 (Hartree) NormRD= 0.0065420897823 SCF= 13 Eeigen=-7500.5634411959591 (Hartree) NormRD= 0.0006302547073 SCF= 14 Eeigen=-7498.3182408448920 (Hartree) NormRD= 0.0017222712774 SCF= 15 Eeigen=-7499.2005950163766 (Hartree) NormRD= 0.0001740079410 SCF= 16 Eeigen=-7499.5213653555857 (Hartree) NormRD= 0.0000129014468 SCF= 17 Eeigen=-7499.6110293719039 (Hartree) NormRD= 0.0000025035497 SCF= 18 Eeigen=-7499.6350236309154 (Hartree) NormRD= 0.0000010564404 SCF= 19 Eeigen=-7499.6388162732655 (Hartree) NormRD= 0.0000002019360 SCF= 20 Eeigen=-7499.6404729776514 (Hartree) NormRD= 0.0000000219738 SCF= 21 Eeigen=-7499.6409902367304 (Hartree) NormRD= 0.0000000014345 SCF= 22 Eeigen=-7499.6413663245285 (Hartree) NormRD= 0.0000000000665 SCF= 23 Eeigen=-7499.6412041651001 (Hartree) NormRD= 0.0000000000261 SCF= 24 Eeigen=-7499.6412313725423 (Hartree) NormRD= 0.0000000000186 SCF= 25 Eeigen=-7499.6412318724415 (Hartree) NormRD= 0.0000000000169 SCF= 26 Eeigen=-7499.6412322048982 (Hartree) NormRD= 0.0000000000163 SCF= 27 Eeigen=-7499.6412327372700 (Hartree) NormRD= 0.0000000000189 SCF= 28 Eeigen=-7499.6412330361163 (Hartree) NormRD= 0.0000000000171 SCF= 29 Eeigen=-7499.6412333585677 (Hartree) NormRD= 0.0000000000162 SCF= 30 Eeigen=-7499.6412338773534 (Hartree) NormRD= 0.0000000000186 SCF= 31 Eeigen=-7499.6412341728346 (Hartree) NormRD= 0.0000000000168 SCF= 32 Eeigen=-7499.6412344920245 (Hartree) NormRD= 0.0000000000159 SCF= 33 Eeigen=-7499.6412350071196 (Hartree) NormRD= 0.0000000000183 SCF= 34 Eeigen=-7499.6412352994566 (Hartree) NormRD= 0.0000000000165 SCF= 35 Eeigen=-7499.6412356153414 (Hartree) NormRD= 0.0000000000157 SCF= 36 Eeigen=-7499.6412361268658 (Hartree) NormRD= 0.0000000000180 SCF= 37 Eeigen=-7499.6412364159387 (Hartree) NormRD= 0.0000000000162 SCF= 38 Eeigen=-7499.6412367286084 (Hartree) NormRD= 0.0000000000154 SCF= 39 Eeigen=-7499.6412372366449 (Hartree) NormRD= 0.0000000000177 SCF= 40 Eeigen=-7499.6412375225345 (Hartree) NormRD= 0.0000000000160 SCF= 41 Eeigen=-7499.6412378319565 (Hartree) NormRD= 0.0000000000151 SCF= 42 Eeigen=-7499.6412383365396 (Hartree) NormRD= 0.0000000000174 SCF= 43 Eeigen=-7499.6412386192369 (Hartree) NormRD= 0.0000000000157 SCF= 44 Eeigen=-7499.6412389254647 (Hartree) NormRD= 0.0000000000149 SCF= 45 Eeigen=-7499.6412394265199 (Hartree) NormRD= 0.0000000000171 SCF= 46 Eeigen=-7499.6412397061231 (Hartree) NormRD= 0.0000000000154 SCF= 47 Eeigen=-7499.6412400091131 (Hartree) NormRD= 0.0000000000146 SCF= 48 Eeigen=-7499.6412405067940 (Hartree) NormRD= 0.0000000000169 SCF= 49 Eeigen=-7499.6412407832304 (Hartree) NormRD= 0.0000000000152 SCF= 50 Eeigen=-7499.6412410831699 (Hartree) NormRD= 0.0000000000144 SCF= 51 Eeigen=-7499.6412415774703 (Hartree) NormRD= 0.0000000000166 SCF= 52 Eeigen=-7499.6412418508298 (Hartree) NormRD= 0.0000000000149 SCF= 53 Eeigen=-7499.6412421476534 (Hartree) NormRD= 0.0000000000141 SCF= 54 Eeigen=-7499.6412426385223 (Hartree) NormRD= 0.0000000000163 SCF= 55 Eeigen=-7499.6412429088450 (Hartree) NormRD= 0.0000000000147 SCF= 56 Eeigen=-7499.6412432026400 (Hartree) NormRD= 0.0000000000139 SCF= 57 Eeigen=-7499.6412436900928 (Hartree) NormRD= 0.0000000000161 SCF= 58 Eeigen=-7499.6412439574106 (Hartree) NormRD= 0.0000000000144 SCF= 59 Eeigen=-7499.6412442481578 (Hartree) NormRD= 0.0000000000137 SCF= 60 Eeigen=-7499.6412447323655 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1969.0446674474410 n= 2 l= 0 -328.0552596393419 n= 2 l= 1 -291.2551027753518 n= 3 l= 0 -73.2325863089844 n= 3 l= 1 -61.9226073693925 n= 3 l= 2 -47.3276383774456 n= 4 l= 0 -14.6788156554214 n= 4 l= 1 -10.9471157573936 n= 4 l= 2 -5.8509501538038 n= 4 l= 3 -0.3120426561755 n= 5 l= 0 -1.9108343766071 n= 5 l= 1 -1.0204759382423 n= 5 l= 2 -0.0616697865401 n= 6 l= 0 -0.1345839149408 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7499.6412447323655 Ekin = 13213.3818819729095 EHart = 4732.6048799437676 Exc = -261.0118968775042 Eec = -29838.9921596357999 Etot = Ekin + EHart + Exc + Eec Etot = -12154.0172945966297 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.91085852343791 l mu 0 1 -0.13634115792043 l mu 0 2 -0.02992214502841 l mu 0 3 0.49395061456800 l mu 0 4 1.24160217798140 l mu 0 5 2.18554636442149 l mu 0 6 3.31059449854636 l mu 0 7 4.60270815400084 l mu 0 8 6.04748673584038 l mu 0 9 7.63025831789481 l mu 0 10 9.34201431249902 l mu 0 11 11.18587665119740 l mu 0 12 13.17539448990138 l mu 0 13 15.32424912242238 l mu 0 14 17.63861486976425 l mu 1 0 -1.02048753755550 l mu 1 1 -0.28757766711624 l mu 1 2 0.10388657906069 l mu 1 3 0.66877927602452 l mu 1 4 1.44727804196924 l mu 1 5 2.41645531692935 l mu 1 6 3.56366623478146 l mu 1 7 4.87763565630193 l mu 1 8 6.35015672542072 l mu 1 9 7.97603457613610 l mu 1 10 9.75444627464267 l mu 1 11 11.68848433007020 l mu 1 12 13.78184188806431 l mu 1 13 16.03626520614684 l mu 1 14 18.45156805482172 l mu 2 0 -0.06166561834899 l mu 2 1 -0.05512595393684 l mu 2 2 0.36579377949586 l mu 2 3 0.99567164891807 l mu 2 4 1.81477342993053 l mu 2 5 2.81226772231888 l mu 2 6 3.98188009602784 l mu 2 7 5.31897984748669 l mu 2 8 6.82250131715957 l mu 2 9 8.49269566949187 l mu 2 10 10.32868912050731 l mu 2 11 12.32879050726975 l mu 2 12 14.49154255613753 l mu 2 13 16.81628366339818 l mu 2 14 19.30311943395210 l mu 3 0 0.01689763849737 l mu 3 1 0.34681688006454 l mu 3 2 0.84998468433442 l mu 3 3 1.48888458564084 l mu 3 4 2.27443567124347 l mu 3 5 3.29479928958978 l mu 3 6 4.53748414669195 l mu 3 7 5.93964626432305 l mu 3 8 7.48669911879545 l mu 3 9 9.21132266937798 l mu 3 10 11.11315499330567 l mu 3 11 13.17379947769850 l mu 3 12 15.39986539994240 l mu 3 13 17.79485277031784 l mu 3 14 20.35068100073527 l mu 4 0 0.22612738609441 l mu 4 1 0.67505413524691 l mu 4 2 1.30807854789821 l mu 4 3 2.11692894416192 l mu 4 4 3.08710685265594 l mu 4 5 4.19912609950329 l mu 4 6 5.47191855107510 l mu 4 7 6.93615426275456 l mu 4 8 8.58599936391491 l mu 4 9 10.40644574770011 l mu 4 10 12.39839333658350 l mu 4 11 14.56343401526474 l mu 4 12 16.89599565098560 l mu 4 13 19.39322911994432 l mu 4 14 22.05459786602489 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15