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Fixed a small mistake in the calculation of cell volume 

There was an obious typo in the formula for cell volume

vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be ** 2 - c_ga ** 2),

where instead of 'c_be ** 2' there was 'c_be * 82'.
This commit is contained in:
Oleg.Peil 2015-05-02 13:16:24 +02:00
parent aef5072cad
commit 0aed9c681f
1 changed files with 1 additions and 1 deletions
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python/sumk_dft_tools.py
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@ -555,7 +555,7 @@ class SumkDFTTools(SumkDFT):
c_al = numpy.cos(latticeangle[0])
c_be = numpy.cos(latticeangle[1])
c_ga = numpy.cos(latticeangle[2])
vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be * 82 - c_ga ** 2)
vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be ** 2 - c_ga ** 2)
det = {"P":1, "F":4, "B":2, "R":3, "H":1, "CXY":2, "CYZ":2, "CXZ":2}
vol_p = vol_c / det[lattice_type]