From 0aed9c681fc03fd21f60364325e4f25069e7d364 Mon Sep 17 00:00:00 2001 From: "Oleg.Peil" Date: Sat, 2 May 2015 13:16:24 +0200 Subject: [PATCH] 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'. --- python/sumk_dft_tools.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index 7bf89a8e..c9feef37 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -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]