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joyce79928铜虫 (小有名气)
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[求助]
用siesta优化transiesta scatter region model
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已经优化了两天了 才跑了9 CG steps 也没有要收敛的趋势 我是siesta 的新手 是否有大侠可以解救一下 有没有加速收敛的方法? 谢谢 fdf file SystemName Al wire # Descriptive name of the system SystemLabel Al.leads # Short name for naming files #================================================== # SPECIES AND BASIS NumberOfAtoms 64 NumberOfSpecies 1 # Number of species PAO.BasisSize SZP PAO.BasisType split # Type of basis ('nones', 'nonodes', 'split') PAO.SplitNorm 0.15 # Amount of norm carried by the second zeta PAO.energyshift 65 meV %block ChemicalSpeciesLabel 1 13 Al %endblock ChemicalSpeciesLabel #================================================== #%block PAO.Basis # Define Basis set #Al 2 # Species label, number of l-shells # n=3 0 1 # n, l, Nzeta # 5.669 # 1.000 # n=3 1 1 P 1 # n, l, Nzeta, Polarization, NzetaPol # 7.099 # 1.000 #%endblock PAO.Basis #================================================== # UNIT CELL AND ATOMIC POSITIONS LatticeConstant 1.000 Ang %block LatticeVectors 8.02641416 0.00000000 0.00000000 0.00000000 9.34513292 0.00000000 0.00000000 0.00000000 21.85093555 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.21017597 0.22940836 0.00000000 1 2.88597936 0.23034537 0.07652302 1 5.54650621 0.23010763 0.01758235 1 1.55355000 2.56639776 0.13588673 1 4.21902744 2.56813655 0.18556897 1 6.89378126 2.56469683 0.09824228 1 0.21203357 4.89731178 0.08590616 1 2.88707954 4.89609989 0.19374146 1 5.55295308 4.90017309 0.12836684 1 1.55474596 7.22278724 0.05708378 1 4.22133483 7.22513373 0.12399859 1 6.89625476 7.22612325 0.02587459 1 0.20779750 1.77923314 2.51555154 1 2.87812975 1.75945228 2.60328983 1 5.56702245 1.76511376 2.59443049 1 1.53351768 4.11217719 2.60856616 1 4.22541777 4.11589226 2.60827349 1 6.89252523 4.12750014 2.50864237 1 0.21325889 6.46889837 2.48299605 1 2.88215539 6.45801585 2.60905410 1 5.57412694 6.46387607 2.60874089 1 1.54380881 8.77572168 2.48016329 1 4.22937185 8.77756425 2.48121296 1 6.89958426 8.79287132 2.40583893 1 1.42102021 0.82041167 5.00819506 1 4.26316064 0.82041167 5.00819506 1 7.10530106 0.82041167 5.00819506 1 0.00000000 3.28174668 5.00819506 1 2.84214042 3.28174668 5.00819506 1 5.68428085 3.28174668 5.00819506 1 1.42102021 5.74298168 5.00819506 1 4.26316064 5.74298168 5.00819506 1 7.10530106 5.74298168 5.00819506 1 0.00000000 8.20431669 5.00819506 1 2.84214042 8.20431669 5.00819506 1 5.68428085 8.20431669 5.00819506 1 0.20597996 0.23147040 7.61070762 1 2.87598737 0.24734957 7.53400536 1 5.56207994 0.24849705 7.53510663 1 1.53072883 2.55959065 7.40685049 1 4.22245887 2.56648751 7.40700607 1 6.89162857 2.55507923 7.53201257 1 0.21237828 4.89760390 7.50661592 1 2.87947528 4.90854586 7.40859785 1 5.57090335 4.91217737 7.40847159 1 1.53869586 7.25981151 7.42214123 1 4.22786604 7.26481944 7.41369497 1 6.89755362 7.24520058 7.50108163 1 0.20893421 1.79823315 9.98996151 1 2.88411429 1.79984189 9.89082984 1 5.55062025 1.80193960 9.95731422 1 1.55293648 4.12412986 9.88701352 1 4.21806512 4.12809824 9.82423630 1 6.89266884 4.12696930 9.92901183 1 0.21125635 6.46010970 9.91715936 1 2.88683503 6.45601541 9.83130958 1 5.55247307 6.45826004 9.88086276 1 1.55953573 8.79406105 9.99802026 1 4.22056668 8.79456391 9.93906380 1 6.89536627 8.79531143 10.01671161 1 2.84208447 3.28166020 12.33727358 1 2.84208447 3.28166020 14.73497358 1 2.84208447 3.28166020 17.13267358 1 2.84208447 3.28166020 19.53037358 1 %endblock AtomicCoordinatesAndAtomicSpecies #================================================== #================================================== # K-points %block kgrid_Monkhorst_Pack 4 0 0 0.0 0 4 0 0.0 0 0 50 0.0 %endblock kgrid_Monkhorst_Pack #================================================== #================================================== # General variables MeshCutoff 400 Ry # Equivalent plane wave cutoff for the grid xc.functional LDA # 'LDA', 'GGA' xc.authors CA # 'CA'='PZ', 'PW92', 'PBE' SolutionMethod diagon ElectronicTemperature 300 K # Default value SpinPolarized T # 'T', 'F' FixSpin F #TotalSpin 0.0 NonCollinearSpin F # 'T', 'F' #SlabDipoleCorrection T #================================================== #================================================== # SCF variables #DM.MixingWeight 0.05 #default:0.25 DM.NumberPulay 10 # Pulay convergency accelerator DM.MixSCF1 F # set 'T' when restarts of selfconsistency runs. #DM.UseSaveDM T DM.PulayOnFile F # Store in memory ('F') or in files ('T') P1&P2 file #DM.NumberKick 30 #DM.KickMixingWeight 0.1 #DM.Tolerance 0.5E-5 # EDIFF NeglNonOverlapInt F # 'F'=do not neglect(default) OccupationFunction MP DivideAndConquer F Diag.ParallelOverK T # when calculting on large cell with parallel #ParallelOverK T #MullikenInSCF T #Mulliken populations will be written for every SCF step #================================================== #================================================== # Output variables WriteForces T WriteCoorXmol T # Write Atoms coordinates WriteKpoints T #WriteKbands T WriteEigenvalues F #'T'writes the Hamiltonian eigenvalues for the # sampling k points,'F' writes them in Systemlabel.EIG #WriteDenchar T # Write Denchar output #LongOutput T #SaveElectrostaticPotential T #SaveHS T # Save the Hamiltonian and Overlap matrices #SaveRho T # Save the valence pseudocharge density #SaveDeltaRho T #================================================== #================================================== # MD variables MD.TypeOfRun CG # Type of MD Run. 'CG'=conjugate gradients #MD.UseSaveXV T #MD.UseSaveCG T MD.NumCGsteps 50 # Number of conjugate gradient minimization MD.VariableCell T MD.ConstantVolume F MD.MaxCGDispl 0.2 Bohr # Maximum atomic displacement MD.MaxForceTol 0.04 eV/Ang # Force Tollerance MD.MaxStressTol 0.01 GPa # Stress Tollerance MD.VariableCell T # Unit cell relaxation MD.TargetPressure 0.0 GPa #WriteMDXmol T # Write Coordinate for movie WriteMDhistory T # Molecular Dynamics Trajectory #================================================== %block GeometryConstraints position from 1 to 60 1.0 0.0 0.0 position from 1 to 60 0.0 1.0 0.0 position from 1 to 60 0.0 0.0 1.0 #stress 4 5 6 %endblock GeometryConstraints #%block LocalDensityOfStates # -15.00 15.00 eV #%endblock LocalDensityOfStates #:%block ProjectedDensityOfStates # -20.00 10.00 0.200 500 eV #%endblock ProjectedDensityOfStates |
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