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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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A question about BSplotter() #266

Closed 91bsjun closed 8 years ago

91bsjun commented 8 years ago

Hi, I have a new question.

I want to know one of the operation in the bs_plot_data()

(In the class of BSplotter() )

why do this operation when non metalic band structure ?

zero_energy = self._bs.get_vbm()['energy']

--- script ---

    if self._bs.is_metal():
        zero_energy = self._bs.efermi
    else:
        zero_energy = self._bs.get_vbm()['energy']

I want to know why adjust zero_energy to vbm.

shyuep commented 8 years ago

Hi,

Github issues is for reporting bugs and feature requests. For such questions, please keep it in the pymatgen Google groups.

hautierg commented 8 years ago

It is a common convention/practice in insulators and semiconductors to set the zero of energy at the VBM.

Geoffroy

On 10 Nov 2015, at 15:37, 91bsjun notifications@github.com wrote:

Hi, I have a new question.

I want to know one of the operation in the bs_plot_data()

(In the class of BSplotter() )

why do this operation when non metalic band structure ?

zero_energy = self._bs.get_vbm()['energy']

--- script ---

if self._bs.is_metal():
    zero_energy = self._bs.efermi
else:
    zero_energy = self._bs.get_vbm()['energy']

I want to know why adjust zero_energy to vbm.

— Reply to this email directly or view it on GitHub https://github.com/materialsproject/pymatgen/issues/266.