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【求助】Siesta 原子弛豫很慢 已有1人參與
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做練習(xí)，聯(lián)系Ni 7層 slab的 原子弛豫；放開表面前三層Z方向的坐標(biāo)；用了16個進(jìn)程，花了9個小時。請大家?guī)兔δ莻�參數(shù)有問題，input文件如下，謝謝了： SystemName NiSurface_LDA # Descriptive name of the system SystemLabel NiSurface # Short name for naming files NumberOfSpecies 1 NumberOfAtoms 28 # ------------------------------------------------------------------------------ # Output options WriteForces True WriteCoorXmol True WriteMullikenPop 1 WriteCoorStep True #------------------------------------------------------------------------------- # Species and atoms %block ChemicalSpeciesLabel 1 28 Ni %endblock ChemicalSpeciesLabel # Basis User.Basis True #------------------------------------------------------------------------------- #Structure & K-Sample LatticeConstant 1.00000 Ang %block LatticeVectors 4.25386 0.000 0.000 0.000 4.91194 0.000 0.000 0.000 52.0317 %endblock LatticeVectors %block kgrid_Monkhorst_Pack 11 0 0 0.0 0 11 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack #---------------------------------------------------------------------------------- # SCF options MaxSCFIterations 200 # Maximum number of SCF iter DM.MixingWeight 0.01 # New DM amount for next SCF cycle #DM.Tolerance 1.d-4 # Tolerance in maximum difference # between input and output DM DM.UseSaveDM true # to use continuation files DM.NumberPulay 6 SolutionMethod diagon # OrderN or Diagon Diag.ParallelOverK True ElectronicTemperature 25 meV # Temp. for Fermi smearing #xc function& spin xc.functional LDA # Exchange-correlation functional xc.authors CA # Exchange-correlation version SpinPolarized true # Logical parameters are: yes or no MeshCutoff 200. Ry # Mesh cutoff. real space mesh #----------------------------------------------------------------------------------- # MD options MD.TypeOfRun cg # Type of dynamics: MD.NumCGsteps 60 # Number of CG steps for # coordinate optimization #MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement # in one CG step (Bohr) MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum # atomic force (Ry/Bohr) #------------------------------------------------------------------------------------ # Atomic coordinates AtomicCoordinatesFormat Ang #Fractional AtomicCoordinatesAndAtomicSpecies < InputNiSurface.xyz #Relaxation %block GeometryConstraints position 1,2,3,6,8,9,11,12,15,16,17,20,22,23,25,26 position 4,5,7,10,13,14,18,19,21,24,27,28 1.0 0.0 0.0 position 4,5,7,10,13,14,18,19,21,24,27,28 0.0 1.0 0.0 %endblock GeometryConstraints |
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