def __init__(self, **kwargs): BulkTask.__init__(self, collection=DeltaCodesDFTCollection(), **kwargs) self.summary_keys = ['energy', 'fitted energy', 'volume', 'volume error [%]', 'B', 'B error [%]']
def __init__(self, **kwargs): BulkTask.__init__(self, collection=HarlSchimkaKresseBulkCollection('PBE'), **kwargs) self.summary_keys = ['energy', 'fitted energy', 'volume', 'volume error [%]', 'B', 'B error [%]']
def __init__(self, **kwargs): BulkTask.__init__(self, collection=DeltaCodesDFTCollection(), **kwargs) self.summary_keys = [ 'energy', 'fitted energy', 'volume', 'volume error [%]', 'B', 'B error [%]' ]
def __init__(self, xc='PBE', **kwargs): BulkTask.__init__(self, collection=HaasTranBlahaBulkCollection(xc), **kwargs) self.summary_keys = [ 'energy', 'fitted energy', 'crystal structure', 'strukturbericht', 'lattice constant', 'lattice constant error [%]', 'volume', 'volume error [%]', 'B', 'B error [%]' ]
def __init__(self, xc='PBE', **kwargs): BulkTask.__init__(self, collection=HaasTranBlahaBulkCollection(xc), **kwargs) self.summary_keys = ['energy', 'fitted energy', 'crystal structure', 'strukturbericht', 'lattice constant', 'lattice constant error [%]', 'volume', 'volume error [%]', 'B', 'B error [%]']
def __init__(self, **kwargs): BulkTask.__init__(self, collection=HarlSchimkaKresseBulkCollection('EXX'), **kwargs)