pwtools.crys.cc2celldm

pwtools.crys.cc2celldm(cryst_const, fac=1.0)

Convert cryst_const to PWscf celldm.

Parameters:

• cryst_const (array_like, shape (6,)) – [a, b, c, alpha, beta, gamma], where alpha=angle(b,c), beta=angle(a,c), gamma=angle(a,b)

• fac (float, optional) – conversion a[any unit] -> a[Bohr]

Returns:

celldm – [a, b/a, c/a, cos(alpha), cos(beta), cos(gamma)] a is supposed to be in Bohr

Return type:

array_like, shape (6,)