*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 valence.electron 16.0 # # 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 0.700 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc on # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # 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=-7087.3240118761887 (Hartree) NormRD=71677.4283600626222 SCF= 2 Eeigen=-7046.4055273650001 (Hartree) NormRD=72455.7681289748580 SCF= 3 Eeigen=-7047.1860040556930 (Hartree) NormRD=72302.8621560335741 SCF= 4 Eeigen=-7340.2946756553492 (Hartree) NormRD=18428.1566148585189 SCF= 5 Eeigen=-7392.8541140658126 (Hartree) NormRD=2395.6860079130015 SCF= 6 Eeigen=-6732.9099472826520 (Hartree) NormRD=283.6417813974883 SCF= 7 Eeigen=-5985.2546258219782 (Hartree) NormRD=3823.9771397283134 SCF= 8 Eeigen=-6027.2797745180123 (Hartree) NormRD=358.2070902951089 SCF= 9 Eeigen=-6088.5050942941034 (Hartree) NormRD=299.7902825900227 SCF= 10 Eeigen=-6414.3865411539564 (Hartree) NormRD= 78.2560034665495 SCF= 11 Eeigen=-6476.8116509653364 (Hartree) NormRD= 19.0901773945038 SCF= 12 Eeigen=-6460.2516563319814 (Hartree) NormRD= 3.1173158103500 SCF= 13 Eeigen=-6471.8199971524082 (Hartree) NormRD= 0.3893650856954 SCF= 14 Eeigen=-6454.1266068013638 (Hartree) NormRD= 0.1122511551972 SCF= 15 Eeigen=-6479.9455174375398 (Hartree) NormRD= 0.2127291490890 SCF= 16 Eeigen=-6467.9439036301856 (Hartree) NormRD= 0.0141156750434 SCF= 17 Eeigen=-6464.3847117186760 (Hartree) NormRD= 0.0011544503562 SCF= 18 Eeigen=-6463.8416356921462 (Hartree) NormRD= 0.0005826774119 SCF= 19 Eeigen=-6463.8266779175701 (Hartree) NormRD= 0.0000972015434 SCF= 20 Eeigen=-6463.8559585127869 (Hartree) NormRD= 0.0000104777702 SCF= 21 Eeigen=-6463.8106586337526 (Hartree) NormRD= 0.0000014806367 SCF= 22 Eeigen=-6463.8794818310525 (Hartree) NormRD= 0.0000018548674 SCF= 23 Eeigen=-6463.8359306589164 (Hartree) NormRD= 0.0000000426424 SCF= 24 Eeigen=-6463.8401773330397 (Hartree) NormRD= 0.0000000150855 SCF= 25 Eeigen=-6463.8395975673202 (Hartree) NormRD= 0.0000000037045 SCF= 26 Eeigen=-6463.8404361019948 (Hartree) NormRD= 0.0000000006565 SCF= 27 Eeigen=-6463.8394854356975 (Hartree) NormRD= 0.0000000003968 SCF= 28 Eeigen=-6463.8404533554813 (Hartree) NormRD= 0.0000000001606 SCF= 29 Eeigen=-6463.8402220359476 (Hartree) NormRD= 0.0000000000277 SCF= 30 Eeigen=-6463.8402088700677 (Hartree) NormRD= 0.0000000000234 SCF= 31 Eeigen=-6463.8402084676627 (Hartree) NormRD= 0.0000000000233 SCF= 32 Eeigen=-6463.8402080666419 (Hartree) NormRD= 0.0000000000231 SCF= 33 Eeigen=-6463.8402076670736 (Hartree) NormRD= 0.0000000000230 SCF= 34 Eeigen=-6463.8402072689114 (Hartree) NormRD= 0.0000000000229 SCF= 35 Eeigen=-6463.8402068721980 (Hartree) NormRD= 0.0000000000228 SCF= 36 Eeigen=-6463.8402064768989 (Hartree) NormRD= 0.0000000000226 SCF= 37 Eeigen=-6463.8402060829940 (Hartree) NormRD= 0.0000000000225 SCF= 38 Eeigen=-6463.8402056905170 (Hartree) NormRD= 0.0000000000224 SCF= 39 Eeigen=-6463.8402052994443 (Hartree) NormRD= 0.0000000000223 SCF= 40 Eeigen=-6463.8402049097540 (Hartree) NormRD= 0.0000000000222 SCF= 41 Eeigen=-6463.8402045214962 (Hartree) NormRD= 0.0000000000220 SCF= 42 Eeigen=-6463.8402041346135 (Hartree) NormRD= 0.0000000000219 SCF= 43 Eeigen=-6463.8402037491078 (Hartree) NormRD= 0.0000000000218 SCF= 44 Eeigen=-6463.8402033649736 (Hartree) NormRD= 0.0000000000217 SCF= 45 Eeigen=-6463.8402029822382 (Hartree) NormRD= 0.0000000000216 SCF= 46 Eeigen=-6463.8402026008453 (Hartree) NormRD= 0.0000000000215 SCF= 47 Eeigen=-6463.8402022208375 (Hartree) NormRD= 0.0000000000214 SCF= 48 Eeigen=-6463.8402018422003 (Hartree) NormRD= 0.0000000000212 SCF= 49 Eeigen=-6463.8402014649082 (Hartree) NormRD= 0.0000000000211 SCF= 50 Eeigen=-6463.8402010889486 (Hartree) NormRD= 0.0000000000210 SCF= 51 Eeigen=-6463.8402007143723 (Hartree) NormRD= 0.0000000000209 SCF= 52 Eeigen=-6463.8402003411047 (Hartree) NormRD= 0.0000000000208 SCF= 53 Eeigen=-6463.8401999691878 (Hartree) NormRD= 0.0000000000207 SCF= 54 Eeigen=-6463.8401995986114 (Hartree) NormRD= 0.0000000000206 SCF= 55 Eeigen=-6463.8401992293320 (Hartree) NormRD= 0.0000000000205 SCF= 56 Eeigen=-6463.8401988613987 (Hartree) NormRD= 0.0000000000204 SCF= 57 Eeigen=-6463.8401984947777 (Hartree) NormRD= 0.0000000000203 SCF= 58 Eeigen=-6463.8401981294774 (Hartree) NormRD= 0.0000000000202 SCF= 59 Eeigen=-6463.8401977654948 (Hartree) NormRD= 0.0000000000200 SCF= 60 Eeigen=-6463.8401974028084 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1710.2824943587152 -1710.2824943587152 n= 2 l= 0 -279.1237853969035 -279.1237853969035 n= 2 l= 1 -242.4679941529216 -264.5297926247875 n= 3 l= 0 -61.0974418945694 -61.0974418945694 n= 3 l= 1 -50.3745310441671 -54.8372923789733 n= 3 l= 2 -38.5456442082384 -39.5139925051003 n= 4 l= 0 -12.1130594634348 -12.1130594634348 n= 4 l= 1 -8.7339851821588 -9.7190987094684 n= 4 l= 2 -4.6215562478195 -4.7970496828577 n= 4 l= 3 -0.0777509589948 -0.0973452711266 n= 5 l= 0 -1.5835283032473 -1.5835283032473 n= 5 l= 1 -0.8116932277735 -0.9421378749959 n= 6 l= 0 -0.1367505364427 -0.1367505364427 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6463.8401974028084 Ekin = 11396.5778209240852 EHart = 4067.0143307796784 Exc = -230.0891687474371 Eec = -25689.1400835587956 Etot = Ekin + EHart + Exc + Eec Etot = -10455.6371006024692 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 28303.9033392424 28303.9033392424 L=0, dif of log deris for semi local = 18952.4390213909 18952.4390213909 L=1, dif of log deris for all electrons = 37758.6165410484 12818.1988708560 L=1, dif of log deris for semi local = 10916.2837586566 7264.9590120323 L=2, dif of log deris for all electrons = 0.1050895677 0.0129805677 L=2, dif of log deris for semi local = 3.1336245528 17.9392741450 L=3, dif of log deris for all electrons = 15507.8723688886 49.6136556179 L=3, dif of log deris for semi local = 27245.1016500667 686.9592947738 *********************************************************** ** Core electron densities for PCC ** ***********************************************************