vasprun package¶
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vasprun.
smear_data
(data, sigma)[source]¶ Apply Gaussian smearing to spectrum y value.
Parameters: sigma – Std dev for Gaussian smear function
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class
vasprun.
units
[source]¶ Bases:
object
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a2bohr
= 0.529¶
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am2kg
= 1.6605402e-27¶
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c
= 29979245800.0¶
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ev2cm
= 8065.6¶
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ev2hartree
= 27.211386245988¶
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ev2j
= 1.60217733e-19¶
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pi
= 3.1415926¶
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plank
= 6.626075e-34¶
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proton_mass
= 1836¶
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class
vasprun.
vasprun
(vasp_file='vasprun.xml', verbosity=0)[source]¶ Bases:
object
parse vasprun.xml and return all useful info to self.values Args: vasp_file: the path of vasprun.xml verbosity: output error msgs or not
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static
dict_clean
(dict_del)[source]¶ Delete the keys that is {} and None Loops recursively over nested dictionaries.
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get_bands
()[source]¶ Function for computing the valence band index from the count of electrons :param None:
Returns: an integer number occupy: bool number Return type: bands
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static