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yourne木虫 (小有名气)
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[求助]
用ATK初步计算报错
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使用new calculator,，选ATK-DFT,版本11.2.2，每次都立即出现如下报错： ** Back Engine Exception 541 : Diagonalization error, overlap matrix not positive definite, try to increase interaction_max_range ** Location : mathutils.cpp:1062 之前都是按照VNLtutorials来的，材料是TiB2，求助如何解决？ |
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guohuazhong
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2楼2012-11-06 19:06:15
yourne
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new calculator文件： # ------------------------------------------------------------- # Bulk configuration # ------------------------------------------------------------- # Set up lattice lattice = Hexagonal(3.0292*Angstrom, 3.2284*Angstrom) # Define elements elements = [Titanium, Boron, Boron, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium] # Define coordinates cartesian_coordinates = [[ 0. , 0. , 0. ], [ 1.5146 , 0.87462961, 1.6142 ], [ 1.5146 , -0.87462961, 1.6142 ], [ 1.5146 , -2.62336415, 0. ], [ 1.5146 , 2.62336415, 0. ], [ 3.0292 , 0. , 0. ], [ 3.0292 , 0. , 3.2284 ], [ 1.5146 , -2.62336415, 3.2284 ], [ 0. , 0. , 3.2284 ], [ 1.5146 , 2.62336415, 3.2284 ]]*Angstrom # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, cartesian_coordinates=cartesian_coordinates ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = GGABasis.DoubleZeta #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = GGA.PBE numerical_accuracy_parameters = NumericalAccuracyParameters( grid_mesh_cutoff=300.0*eV, k_point_sampling=(3, 3, 3), ) calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=numerical_accuracy_parameters, ) bulk_configuration.setCalculator(calculator) bulk_configuration.update() nlsave('F:/ykc/TiB2.nc', bulk_configuration) # ------------------------------------------------------------- # Bandstructure # ------------------------------------------------------------- bandstructure = Bandstructure( configuration=bulk_configuration, route=['G', 'M', 'L', 'A', 'G', 'K', 'H', 'A'], points_per_segment=50, bands_above_fermi_level=All ) nlsave('F:/ykc/TiB2.nc', bandstructure) 接触ATK时间很短，请勿见笑。。 |
3楼2012-11-06 20:40:19
kaypu 
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4楼2012-12-04 21:15:30
