def setUp(self):
self.kwargs = {
"poscar_filename": get_path("CONTCAR.relax1.gz"),
"locpot_filename": get_path("LOCPOT.gz"),
"outcar_filename": get_path("OUTCAR.relax1.gz"),
}
self.wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
def wf(directory, plot_potential=False):
directory = os.path.abspath(directory)
wf_analyzer = WorkFunctionAnalyzer.from_files(
poscar_filename=os.path.join(directory, "POSCAR"),
locpot_filename=os.path.join(directory, "LOCPOT"),
outcar_filename=os.path.join(directory, "OUTCAR")
)
if plot_potential:
wf_analyzer.get_locpot_along_slab_plot().show()
pass #TODO Finish this part
work_function = wf_analyzer.work_function
print("Work function = " + str(work_function) + " eV")
def test_shift(self):
wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs)
self.assertEqual("%.f" % (self.wf_analyzer.ave_bulk_p),
"%.f" % (wf_analyzer_shift.ave_bulk_p))
def test_attributes(self):
wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=0.25, **self.kwargs)
self.assertEqual("%.1f" %(self.wf_analyzer.ave_bulk_p),
"%.1f" %(wf_analyzer_shift.ave_bulk_p))
def setUp(self):
self.kwargs = {"poscar_filename": get_path("CONTCAR.relax1.gz"),
"locpot_filename": get_path("LOCPOT.gz"),
"outcar_filename": get_path("OUTCAR.relax1.gz")}
self.wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
def test_attributes(self):
wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=0.25, **self.kwargs)
self.assertEqual("%.1f" %(self.wf_analyzer.ave_bulk_p),
"%.1f" %(wf_analyzer_shift.ave_bulk_p))
v = Vasprun('vasprun.xml')
cdos = v.complete_dos
element_dos = cdos.get_element_dos()
plotter = DosPlotter()
efermi = v.efermi
if options.verbose:
from pymatgen.core import Element
from pymatgen.io.vasp.outputs import Locpot, Poscar
from pymatgen.analysis.surface_analysis import WorkFunctionAnalyzer
l = Locpot.from_file('LOCPOT')
s = Poscar.from_file('CONTCAR')
wf = WorkFunctionAnalyzer(s.structure,
l.get_average_along_axis(1),
efermi,
shift=0)
loc_vac = wf.vacuum_locpot
for i in element_dos:
element_dos[i].efermi = loc_vac
plotter.add_dos_dict(element_dos)
plt = plotter.get_plot(xlim=[-9, 1])
plt.plot([efermi - loc_vac, efermi - loc_vac],
plt.ylim(),
'b--',
linewidth=2,
label='EF')
plt.xlabel('Energies - Vac(eV)')
def test_plt(self):
wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
plt = wf_analyzer.get_locpot_along_slab_plot()
self.assertEqual(type(plt).__name__, "module")
def test_plt(self):
wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
plt = wf_analyzer.get_locpot_along_slab_plot()
self.assertEqual(type(plt).__name__, "module")
def test_shift(self):
wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs)
self.assertAlmostEqual(self.wf_analyzer.ave_bulk_p, wf_analyzer_shift.ave_bulk_p, places=0)
def test_shift(self):
wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs)
self.assertEqual("%.f" %(self.wf_analyzer.ave_bulk_p),
"%.f" %(wf_analyzer_shift.ave_bulk_p))