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QuantumATK => General Questions and Answers => Topic started by: njuxyh on December 2, 2015, 03:24

Title: the calculation is hard to convengence of two-probe-sysytem at gate
Post by: njuxyh on December 2, 2015, 03:24

Hi all :

i have add metallic region and dielectric region,  but i found it is hard to converngecen, so i am wounding the parameter is setted suitable or not, please help me, thanks very much.

# Set up configuration
central_region = BulkConfiguration(
    bravais_lattice=central_region_lattice,
    elements=central_region_elements,
    cartesian_coordinates=central_region_coordinates
    )

# Add metallic region
metallic_region_0 = BoxRegion(
    0.5*Volt,
    xmin = 0.0*Angstrom, xmax = 4.96*Angstrom,
    ymin = 28.6181*Angstrom, ymax = 30.6181*Angstrom,
    zmin = 14.028*Angstrom, zmax = 53.0561*Angstrom,
)

metallic_regions = [metallic_region_0]
central_region.setMetallicRegions(metallic_regions)

# Add dielectric region
dielectric_region_0 = BoxRegion(
    4.0,
    xmin = 0.0*Angstrom, xmax = 4.96*Angstrom,
    ymin = 25.6181*Angstrom, ymax = 28.6181*Angstrom,
    zmin = 14.028*Angstrom, zmax = 53.0561*Angstrom,
)

Title: Re: the calculation is hard to convengence of two-probe-sysytem at gate
Post by: Jess Wellendorff on December 2, 2015, 08:50

Please provide the full script, which exposes all details of the calculation.