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晶格常数 不能输出，贴出输入的.py文件。大家看看哪里写错了
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| 任务是：优化sic，以下是输入的.py文件内容，可以运行输出结果，但是，输出内容中，没有晶格常数 |
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from ATK.KohnSham import * # Specify bulk configuration with 4 silicon atoms and 4 carbon stoms # as basis in a Hex Bravais lattice SiC_Hex = BulkConfiguration( bravais_lattice = Hexagonal(a=3.078*Angstrom,c=10.046*Angstrom), elements = 4*[Carbon]+4*[Silicon], fractional_coordinates = [ [0.00, 0.00, 0.188], [0.00, 0.00, 0.688], [0.667, 0.333, 0.439], [-0.667, -0.333, 0.939], [0.00, 0.00, 0.00], [0.00, 0.00, 0.50], [0.667, 0.333, 0.251], [-0.667, -0.333, 0.751] ] ) # Display Cartesian coordinates for SiC crystal #from printBulkConfig import printBulkConfig #printBulkConfig(SiC_Hex) # Store crystal structure in a VNL file for later use vnl_file=VNLFile("SiC.vnl"  vnl_file.addToSample(SiC_Hex,"SiC_Hex" #optimaize the crystal import ATK verbosity_level=ATK.verbosityLevel() ATK.setVerbosityLevel(2) optimized_configuration = calculateOptimizedAtomicGeometry( atomic_configuration =SiC_Hex, method=KohnShamMethod( [basisSetParameters(type=SingleZeta,element=Carbon),basisSetParameters(type=SingleZeta,element=Silicon)], exchange_correlation_type=GGA.PBE, electron_density_parameters=electronDensityParameters(mesh_cutoff=250.0*Rydberg), eigenstate_occupation_parameters=eigenstateOccupationParameters( temperature=300*Kelvin), brillouin_zone_integration_parameters=brillouinZoneIntegrationParameters(monkhorst_pack_parameters=[6,6,2]) ), optimization_parameters=geometricOptimizationParameters( force_tolerance=0.001*eV/Ang, max_steps = 300, optimizer = Optimizer.SteepestDescent, time_step = 0.5*femtosecond) ) #print the lattice constant lattice=optimized_configuration print "a = %g Bohr" % (lattice.getA().inUnitsOf(Bohr)) print "c = %g Bohr" % (lattice.getC().inUnitsOf(Bohr)) |
2楼2011-05-05 19:20:43
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