pwtools.crys.celldm2cc¶

pwtools.crys.celldm2cc(celldm, fac=1.0)[source]¶

Convert PWscf celldm to cryst_const.

Parameters:

celldm (array_like, shape (6,)) – [a, b/a, c/a, cos(alpha), cos(beta), cos(gamma)] a is supposed to be in Bohr
fac (float, optional) – conversion a[Bohr] -> a[any unit]