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scf converge problem Date: 2006/09/22 04:43 Name: Liger Chen   <b89202066@ntu.edu.tw> Dear Sir : i tried to cumpute the Silicon nanowire problem with openmx . whatever I try , the calculation was never converge . the wire is made by silicon ( 1D infinity ) , with surface damping Oxygen . How I should do ? thank you lots !! my input file : # File Name # System.CurrrentDirectory ./ System.Name Si110.R6z1.O.rel level.of.stdout 1 level.of.fileout 0 # # restart using a restart file, *.rst # scf.restart off # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species O O5.0-s2p2 O_LDA Si Si6.0-s2p2 Si_LDA Definition.of.Atomic.Species> # Atoms # [37mAtoms.Number 80 Atoms.SpeciesAndCoordinates.Unit Ang <Atoms.SpeciesAndCoordinates Si 0.000000 -2.036250 0.000000 2.0 2.0 2 Si 0.000000 3.393750 0.000000 2.0 2.0 3 Si 3.839591 -2.036250 -3.839591 2. 2. 4 Si 3.839591 -2.036250 3.839591 2.0 2. 5 Si 3.839591 3.393750 -3.839591 2. 2. 6 Si 3.839591 3.393750 3.839591 2. 2. 7 Si 0.000000 -2.036250 -3.839591 2. 2. 8 Si 0.000000 -2.036250 3.839591 2. 2. 9 Si 0.000000 3.393750 -3.839591 2. 2. 10 Si 0.000000 3.393750 3.839591 2. 2. 11 Si 3.839591 -2.036250 0.0000 2. 2. 12 Si 3.839591 3.393750 0.000000 2. 2. 13 Si 1.919793 -4.751250 -1.919793 2. 2. 14 Si 1.919793 0.678750 -1.919793 2. 2. 15 Si 1.919793 0.678750 5.759384 2. 2. 16 Si 5.759384 -4.751250 1.919793 2. 2. 17 Si 5.759384 0.678750 -5.759384 2. 2. 18 Si 5.759384 0.678750 1.919793 2. 2. 19 Si 1.919793 -4.751250 1.919793 2. 2. 20 Si 1.919793 0.678750 -5.759384 2. 2. 21 Si 1.919793 0.678750 1.919793 2. 2. 22 Si 5.759384 -4.751250 -1.919793 2. 2. 23 Si 5.759384 0.678750 -1.919793 2. 2. 24 Si 5.759384 0.678750 5.759384 2. 2. 25 Si 1.919793 -3.393750 0.000000 2. 2. 26 Si 1.919793 2.036250 0.000000 2. 2. 27 Si 5.759384 -3.393750 -3.839591 2. 2. 28 Si 5.759384 -3.393750 3.839591 2. 2. 29 Si 5.759384 2.036250 -3.839591 2. 2. 30 Si 5.759384 2.036250 3.839591 2. 2. 31 Si 1.919793 -3.393750 -3.839591 2. 2. 32 Si 1.919793 -3.393750 3.839591 2. 2. 33 Si 1.919793 2.036250 -3.839591 2. 2. 34 Si 1.919793 2.036250 3.839591 2. 2. 35 Si 5.759384 -3.393750 0.000000 2. 2. 36 Si 5.759384 2.036250 0.000000 2. 2. 37 Si 0.000000 -0.678750 -5.759384 2. 2. 38 Si 0.000000 -0.678750 1.919793 2. 2. 39 Si 0.000000 4.751250 1.919793 2. 2. 40 Si 3.839591 -0.678750 -1.919793 2. 2. 41 Si 3.839591 -0.678750 5.759384 2. 2. 42 Si 3.839591 4.751250 -1.919793 2. 2. 43 Si 0.000000 -0.678750 -1.919793 2. 2. 44 Si 0.000000 -0.678750 5.759384 2. 2. 45 Si 0.000000 4.751250 -1.919793 2. 2. 46 Si 3.839591 -0.678750 -5.759384 2. 2. 47 Si 3.839591 -0.678750 1.919793 2. 2. 48 Si 3.839591 4.751250 1.919793 2. 2. 49 O 3.839591 4.248975 -5.049058 3.0 3.0 50 O 3.839591 4.248975 5.049058 3.0 3.0 51 O 0.000000 4.248975 -5.049058 3.0 3.0 52 O 0.000000 4.248975 5.049058 3.0 3.0 53 O 3.129266 -5.606475 -1.919793 3.0 3.0 54 O 0.710325 -5.606475 -1.919793 3.0 3.0 55 O 1.919793 1.533975 6.968857 3. 3.0 56 O 6.968857 -5.606475 1.919793 3. 3. 57 O 4.549916 -5.606475 1.919793 3. 3. 58 O 5.759384 1.533975 -6.968857 3. 3. 59 O 3.129266 -5.606475 1.919793 3. 3. 60 O 0.710325 -5.606475 1.919793 3. 3. 61 O 1.919793 1.533975 -6.968857 3. 3. 62 O 6.968857 -5.606475 -1.919793 3. 3. 63 O 4.549916 -5.606475 -1.919793 3. 3. 64 O 5.759384 1.533975 6.968857 3. 3. 65 O 5.759384 -4.248975 -5.049058 3. 3. 66 O 5.759384 -4.248975 5.049058 3. 3. 67 O 1.919793 -4.248975 -5.049058 3. 3. 68 O 1.919793 -4.248975 5.049058 3. 3. 69 O 0.000000 -1.533975 -6.968857 3. 3. 70 O -1.209473 5.606475 1.919793 3. 3. 71 O 1.209473 5.606475 1.919793 3. 3. 72 O 3.839591 -1.533975 6.968857 3. 3. 73 O 2.630118 5.606475 -1.919793 3. 3. 74 O 5.049058 5.606475 -1.919793 3. 3. 75 O 0.000000 -1.533975 6.968857 3. 3. 76 O -1.209473 5.606475 -1.919793 3. 3. 77 O 1.209473 5.606475 -1.919793 3. 3. 78 O 3.839591 -1.533975 -6.968857 3. 3. 79 O 2.630118 5.606475 1.919793 3. 3. 80 O 5.049058 5.606475 1.919793 3. 3. Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 7.67918202 0.0 0.0 0.0000000 33.0 0.0 0.0 0.0 33.0 Atoms.UnitVectors> # SCF or Electronic System # scf.XcType LDA scf.SpinPolarization off scf.ElectronicTemperature 300.0 scf.energycutoff 180.0 scf.maxIter 100 scf.EigenvalueSolver Cluster scf.lapack.dste dstegr scf.Kgrid 10 1 1 scf.Mixing.Type RMM-DIISK scf.Init.Mixing.Weight 0.13 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.20 scf.Mixing.History 6 scf.Mixing.StartPulay 12 scf.criterion 1.0e-7 # # MD or Geometry Optimization # MD.Type DIIS # Nomd|Constant_Energy_MD|Opt MD.Opt.DIIS.History 4 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 200 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-6 # default=1.0e-4 (Hartree/bohr) 1DFFT.NumGridK 900 1DFFT.NumGridR 900 1DFFT.EnergyCutoff 3600.0

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Re: scf converge problem ( No.1 ) Date: 2006/09/22 15:34 Name: TO Hi, A set of parameters scf.Mixing.History 7 scf.Mixing.StartPulay 15 scf.Mixing.EveryPulay 8 scf.Kerker.factor 6.0 gives the following convergent result. Maybe, there is a further optimum set of parameters for this system. It would be expected for you to find it. Regards, TO *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -190.547437522060 SCF= 2 NormRD= 4.931803481537 Uele= -200.766660536346 SCF= 3 NormRD= 4.885675017704 Uele= -200.689953977517 SCF= 4 NormRD= 3.329103747612 Uele= -197.845437694236 SCF= 5 NormRD= 2.454398198481 Uele= -197.018657079177 SCF= 6 NormRD= 1.936520330722 Uele= -196.602900071965 SCF= 7 NormRD= 1.460020251908 Uele= -196.664468591519 SCF= 8 NormRD= 1.166647832433 Uele= -196.663645790970 SCF= 9 NormRD= 0.893527942150 Uele= -196.854787766209 SCF= 10 NormRD= 0.730288575527 Uele= -196.943186556586 SCF= 11 NormRD= 0.573632157098 Uele= -197.165774470855 SCF= 12 NormRD= 0.480238878411 Uele= -197.286920861086 SCF= 13 NormRD= 0.390870248568 Uele= -197.513747154893 SCF= 14 NormRD= 0.334924049568 Uele= -197.649927565188 SCF= 15 NormRD= 0.217500221715 Uele= -197.869353622676 SCF= 16 NormRD= 0.682473264567 Uele= -200.651195556034 SCF= 17 NormRD= 0.610799229131 Uele= -200.700191368233 SCF= 18 NormRD= 0.257742888518 Uele= -200.931899588177 SCF= 19 NormRD= 0.189559437936 Uele= -201.098372663083 SCF= 20 NormRD= 0.148746294318 Uele= -201.282770377064 SCF= 21 NormRD= 0.131228510047 Uele= -201.418924220451 SCF= 22 NormRD= 0.436648399438 Uele= -206.617393662687 SCF= 23 NormRD= 0.431348326051 Uele= -206.616860405672 SCF= 24 NormRD= 0.207348908288 Uele= -206.595660404432 SCF= 25 NormRD= 0.078195212073 Uele= -206.596976247581 SCF= 26 NormRD= 0.058237031714 Uele= -206.620693785824 SCF= 27 NormRD= 0.044679414529 Uele= -206.667794137052 SCF= 28 NormRD= 0.036980305181 Uele= -206.698421663035 SCF= 29 NormRD= 0.032022380655 Uele= -206.722343628205 SCF= 30 NormRD= 0.082791078233 Uele= -207.902612539484 SCF= 31 NormRD= 0.080787054731 Uele= -207.903420954065 SCF= 32 NormRD= 0.041302109843 Uele= -207.920063300399 SCF= 33 NormRD= 0.020247429024 Uele= -207.934872714682 SCF= 34 NormRD= 0.014474266217 Uele= -207.946810340335 SCF= 35 NormRD= 0.010762315992 Uele= -207.962089521645 SCF= 36 NormRD= 0.009516637467 Uele= -207.969502284413 SCF= 37 NormRD= 0.008920306845 Uele= -207.975097499432 SCF= 38 NormRD= 0.026154298529 Uele= -208.458134875307 SCF= 39 NormRD= 0.025656391187 Uele= -208.458240398294 SCF= 40 NormRD= 0.013060761492 Uele= -208.461010554325 SCF= 41 NormRD= 0.006209998974 Uele= -208.463715970617 SCF= 42 NormRD= 0.004415836813 Uele= -208.466115761900 SCF= 43 NormRD= 0.003503850302 Uele= -208.469404963507 SCF= 44 NormRD= 0.003128054033 Uele= -208.471030516554 SCF= 45 NormRD= 0.002879727791 Uele= -208.472187516885 SCF= 46 NormRD= 0.006718431235 Uele= -208.617820872020 SCF= 47 NormRD= 0.006526339312 Uele= -208.617861164049 SCF= 48 NormRD= 0.003305644314 Uele= -208.618563840427 SCF= 49 NormRD= 0.001566486073 Uele= -208.619223994391 SCF= 50 NormRD= 0.001164036730 Uele= -208.619789848737 SCF= 51 NormRD= 0.000993858181 Uele= -208.620590843482 SCF= 52 NormRD= 0.000912364515 Uele= -208.620995939933 SCF= 53 NormRD= 0.000867027668 Uele= -208.621309787081 SCF= 54 NormRD= 0.000906622384 Uele= -208.676233119303 SCF= 55 NormRD= 0.000849840599 Uele= -208.676263156626 SCF= 56 NormRD= 0.000474872584 Uele= -208.676498977638 SCF= 57 NormRD= 0.000338142071 Uele= -208.676710024891 SCF= 58 NormRD= 0.000272978609 Uele= -208.676913386442 SCF= 59 NormRD= 0.000247566367 Uele= -208.676991304113 SCF= 60 NormRD= 0.000229497823 Uele= -208.677027160034 SCF= 61 NormRD= 0.000217387380 Uele= -208.677063507811 SCF= 62 NormRD= 0.000474164774 Uele= -208.689793736775 SCF= 63 NormRD= 0.000459907365 Uele= -208.689797621547 SCF= 64 NormRD= 0.000235468271 Uele= -208.689861841617 SCF= 65 NormRD= 0.000118934150 Uele= -208.689918457625 SCF= 66 NormRD= 0.000084738268 Uele= -208.689963434088 SCF= 67 NormRD= 0.000067065632 Uele= -208.690010490177 SCF= 68 NormRD= 0.000060201182 Uele= -208.690025240721 SCF= 69 NormRD= 0.000055944655 Uele= -208.690030800096 SCF= 70 NormRD= 0.000131045666 Uele= -208.693333215566 SCF= 71 NormRD= 0.000127374409 Uele= -208.693333573491 SCF= 72 NormRD= 0.000067051019 Uele= -208.693339576665 SCF= 73 NormRD= 0.000028277583 Uele= -208.693344566649 SCF= 74 NormRD= 0.000016996541 Uele= -208.693347699210 SCF= 75 NormRD= 0.000015135839 Uele= -208.693349080313 SCF= 76 NormRD= 0.000014807142 Uele= -208.693349371249 SCF= 77 NormRD= 0.000000000000 Uele= -208.693349432807 Re: scf converge problem ( No.2 ) Date: 2006/09/26 16:01 Name: Liger Chen  <b89202066@ntu.edu.tw> Hi. thank you lots TO . by your parameter , that was really work. but that was still very slow converge . :- ( how I do to faster openmx converging .. thank you . SCF= 1 NormRD= 1.000000000000 Uele= -192.325044102788 SCF= 2 NormRD= 11.356655166380 Uele= -335.434548911558 SCF= 3 NormRD= 11.262485155616 Uele= -332.690162515788 SCF= 4 NormRD= 5.781328830235 Uele= -207.564187884385 SCF= 5 NormRD= 2.681370667673 Uele= -192.380539302821 SCF= 6 NormRD= 2.822198067930 Uele= -202.503809521629 SCF= 7 NormRD= 1.686108798769 Uele= -199.042431927393 SCF= 8 NormRD= 1.540963304089 Uele= -198.583163477063 SCF= 9 NormRD= 0.873751882134 Uele= -199.148519618936 SCF= 10 NormRD= 2.419681443625 Uele= -204.467357374264 SCF= 11 NormRD= 1.871655115359 Uele= -203.298085260177 SCF= 12 NormRD= 0.745404365439 Uele= -201.844785485698 SCF= 13 NormRD= 0.825206976440 Uele= -202.199805051509 SCF= 14 NormRD= 0.743824313071 Uele= -202.214689081049 SCF= 15 NormRD= 0.535141667361 Uele= -202.503405612463 SCF= 16 NormRD= 0.759028086320 Uele= -203.203000799986 SCF= 17 NormRD= 0.759028086320 Uele= -202.262633720678 SCF= 18 NormRD= 8.796050940223 Uele= -247.161453051557 SCF= 19 NormRD= 8.796050940223 Uele= -202.528525680899 SCF= 20 NormRD= 2.542251332019 Uele= -210.276388086316 SCF= 21 NormRD= 2.542251332019 Uele= -203.306398617378 SCF= 22 NormRD= 3.265648882302 Uele= -201.315817194150 SCF= 23 NormRD= 3.265648882302 Uele= -203.912087883747 SCF= 24 NormRD= 3.527289617768 Uele= -197.127349674091 SCF= 25 NormRD= 3.527289617768 Uele= -203.737574385774 SCF= 26 NormRD= 2.756131606820 Uele= -199.002903691535 SCF= 27 NormRD= 2.756131606820 Uele= -203.559731280760 SCF= 28 NormRD= 2.836031198745 Uele= -201.135424510651 SCF= 29 NormRD= 2.836031198745 Uele= -203.400591991827 SCF= 30 NormRD= 1.939321886864 Uele= -202.412663567579 SCF= 31 NormRD= 1.939321886864 Uele= -203.399436608329 SCF= 32 NormRD= 2.216074344717 Uele= -202.810369426666 SCF= 33 NormRD= 2.216074344717 Uele= -203.375028136832 SCF= 34 NormRD= 1.453692835010 Uele= -203.200160170522 SCF= 35 NormRD= 1.453692835010 Uele= -203.278822301390 SCF= 36 NormRD= 1.775827846725 Uele= -205.113188053999 SCF= 37 NormRD= 1.775827846725 Uele= -203.334777630861 SCF= 38 NormRD= 2.551396258155 Uele= -204.627023763204 SCF= 39 NormRD= 2.551396258155 Uele= -203.374291025939 SCF= 40 NormRD= 2.460569467929 Uele= -203.867429278414 SCF= 41 NormRD= 2.460569467929 Uele= -203.392074823371 SCF= 42 NormRD= 2.066410810808 Uele= -203.370253792834 SCF= 43 NormRD= 2.066410810808 Uele= -203.325524962875 SCF= 44 NormRD= 1.668811928227 Uele= -203.896456687709 SCF= 45 NormRD= 1.668811928227 Uele= -203.353258825718 SCF= 46 NormRD= 1.915491466245 Uele= -203.558197230528 SCF= 47 NormRD= 1.915491466245 Uele= -203.363827728356 SCF= 48 NormRD= 1.982433954156 Uele= -203.580626646716 SCF= 49 NormRD= 1.982433954156 Uele= -203.362924458477 SCF= 50 NormRD= 1.351780434231 Uele= -203.345927174417 SCF= 51 NormRD= 1.351780434231 Uele= -203.361131063433 SCF= 52 NormRD= 0.710839844450 Uele= -203.340085891158 SCF= 53 NormRD= 0.710839844450 Uele= -203.372826671492 SCF= 54 NormRD= 0.415735966971 Uele= -203.298127868699 SCF= 55 NormRD= 0.415735966971 Uele= -203.365484777948 SCF= 56 NormRD= 0.866784865380 Uele= -203.452865874509 SCF= 57 NormRD= 0.866784865380 Uele= -203.365281237352 SCF= 58 NormRD= 0.924180197867 Uele= -203.470004850925 SCF= 59 NormRD= 0.924180197867 Uele= -203.361990859015 SCF= 60 NormRD= 0.870737137553 Uele= -203.508516027060 SCF= 61 NormRD= 0.870737137553 Uele= -203.368778011878 SCF= 62 NormRD= 0.850244616812 Uele= -203.380975810896 SCF= 63 NormRD= 0.850244616812 Uele= -203.364757359812 SCF= 64 NormRD= 0.261472360193 Uele= -203.427197997335 SCF= 65 NormRD= 0.261472360193 Uele= -203.364701846160 SCF= 66 NormRD= 0.587000192117 Uele= -203.437235399587 SCF= 67 NormRD= 0.587000192117 Uele= -203.368850089643 SCF= 68 NormRD= 0.265829669068 Uele= -203.371759616684 SCF= 69 NormRD= 0.265829669068 Uele= -203.369468601606 SCF= 70 NormRD= 0.224323994675 Uele= -203.393016229487 SCF= 71 NormRD= 0.224323994675 Uele= -203.367099544103 SCF= 72 NormRD= 0.236201628949 Uele= -203.407600256674 SCF= 73 NormRD= 0.236201628949 Uele= -203.370621976639 SCF= 74 NormRD= 0.169920400313 Uele= -203.368441504571 SCF= 75 NormRD= 0.169920400313 Uele= -203.369178128883 SCF= 76 NormRD= 0.098872188402 Uele= -203.386184960222 SCF= 77 NormRD= 0.098872188402 Uele= -203.369128255955 SCF= 78 NormRD= 0.085875247530 Uele= -203.385292587715 SCF= 79 NormRD= 0.085875247530 Uele= -203.370161549983 SCF= 80 NormRD= 0.216563223595 Uele= -203.360816013541 SCF= 81 NormRD= 0.216563223595 Uele= -203.369539587383 SCF= 82 NormRD= 0.050551668887 Uele= -203.368406717552 SCF= 83 NormRD= 0.050551668887 Uele= -203.369468048097 SCF= 84 NormRD= 0.090371089571 Uele= -203.375630203698 SCF= 85 NormRD= 0.090371089571 Uele= -203.369113484850 SCF= 86 NormRD= 0.048337777712 Uele= -203.376197223852 SCF= 87 NormRD= 0.048337777712 Uele= -203.369564568368 SCF= 88 NormRD= 0.033467943321 Uele= -203.371015346825 SCF= 89 NormRD= 0.033467943321 Uele= -203.369612725087 SCF= 90 NormRD= 0.017849440224 Uele= -203.370558245036 SCF= 91 NormRD= 0.017849440224 Uele= -203.369598716431 SCF= 92 NormRD= 0.016749151391 Uele= -203.370301692844 SCF= 93 NormRD= 0.016749151391 Uele= -203.369584645969 SCF= 94 NormRD= 0.011982147599 Uele= -203.370386967578 SCF= 95 NormRD= 0.011982147599 Uele= -203.369694090848 SCF= 96 NormRD= 0.003529731580 Uele= -203.369591462869 SCF= 97 NormRD= 0.003529731580 Uele= -203.369583482544 SCF= 98 NormRD= 0.005891500343 Uele= -203.370432557854 SCF= 99 NormRD= 0.005891500343 Uele= -203.369689447404 SCF= 100 NormRD= 0.002696410951 Uele= -203.369040358301 SCF= 101 NormRD= 0.002696410951 Uele= -203.369662236984 SCF= 102 NormRD= 0.003676601311 Uele= -203.369439836983 SCF= 103 NormRD= 0.003676601311 Uele= -203.369599563922 SCF= 104 NormRD= 0.001447341670 Uele= -203.370404310659 SCF= 105 NormRD= 0.001447341670 Uele= -203.369694594840 SCF= 106 NormRD= 0.001533493679 Uele= -203.369219062518 SCF= 107 NormRD= 0.001533493679 Uele= -203.369653545996 SCF= 108 NormRD= 0.001220846603 Uele= -203.369512786070 SCF= 109 NormRD= 0.001220846603 Uele= -203.369653469733 SCF= 110 NormRD= 0.000376050661 Uele= -203.369600141365 SCF= 111 NormRD= 0.000376050661 Uele= -203.369663577080 SCF= 112 NormRD= 0.000169007681 Uele= -203.369506301859 SCF= 113 NormRD= 0.000169007681 Uele= -203.369646642050 SCF= 114 NormRD= 0.000136101528 Uele= -203.369687512858 SCF= 115 NormRD= 0.000136101528 Uele= -203.369652407235 SCF= 116 NormRD= 0.000216310601 Uele= -203.369635751982 SCF= 117 NormRD= 0.000216310601 Uele= -203.369651339852 SCF= 118 NormRD= 0.000109269367 Uele= -203.369660660958 SCF= 119 NormRD= 0.000109269367 Uele= -203.369646530787 SCF= 120 NormRD= 0.000299843384 Uele= -203.369700155623 SCF= 121 NormRD= 0.000299843384 Uele= -203.369650354577 SCF= 122 NormRD= 0.000084955694 Uele= -203.369662510398 SCF= 123 NormRD= 0.000084955694 Uele= -203.369647603140 SCF= 124 NormRD= 0.000078174297 Uele= -203.369700689300 SCF= 125 NormRD= 0.000078174297 Uele= -203.369656591569 SCF= 126 NormRD= 0.000218474465 Uele= -203.369633414492 SCF= 127 NormRD= 0.000218474465 Uele= -203.369652652630 SCF= 128 NormRD= 0.000024345059 Uele= -203.369638738429 SCF= 129 NormRD= 0.000024345059 Uele= -203.369651889349 SCF= 130 NormRD= 0.000108758421 Uele= -203.369634431133 SCF= 131 NormRD= 0.000108758421 Uele= -203.369651620950 SCF= 132 NormRD= 0.000034758964 Uele= -203.369653455795 SCF= 133 NormRD= 0.000034758964 Uele= -203.369649780231 SCF= 134 NormRD= 0.000074879205 Uele= -203.369669663168 SCF= 135 NormRD= 0.000074879205 Uele= -203.369650630416 SCF= 136 NormRD= 0.000060957561 Uele= -203.369663829955 SCF= 137 NormRD= 0.000060957561 Uele= -203.369652781172 SCF= 138 NormRD= 0.000027691524 Uele= -203.369638534024 SCF= 139 NormRD= 0.000027691524 Uele= -203.369650948172 SCF= 140 NormRD= 0.000116883300 Uele= -203.369659224291 SCF= 141 NormRD= 0.000116883300 Uele= -203.369651477422 SCF= 142 NormRD= 0.000011814064 Uele= -203.369654927960 SCF= 143 NormRD= 0.000011814064 Uele= -203.369652304616 SCF= 144 NormRD= 0.000047566949 Uele= -203.369647127610 SCF= 145 NormRD= 0.000047566949 Uele= -203.369654480067 SCF= 146 NormRD= 0.000028917571 Uele= -203.369623766714 SCF= 147 NormRD= 0.000028917571 Uele= -203.369649177323 SCF= 148 NormRD= 0.000058984298 Uele= -203.369667927575 SCF= 149 NormRD= 0.000058984298 Uele= -203.369651718887 SCF= 150 NormRD= 0.000013729709 Uele= -203.369652149884 SCF= 151 NormRD= 0.000013729709 Uele= -203.369651116326 SCF= 152 NormRD= 0.000000000000 Uele= -203.369651033068

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