Dear Dr. Van de Walle,
Is it possible to get the multiplicities for the structures generated by genstr?
I assumed genstr can print the multiplicity of the structures by changing a few lines of the source code, i.e. genstr.c++. But I’m not familiar with the c++ language.
I appreciate your help.
Best,
Kang Wang
The concept of multiplicity is not quite well-defined for structures. Do you count different choice of lattice vector orientation or rigid shifts of the structure, for instance?
Perhaps something that is close to what you want could be the ratio:
(number of symmetry operations in the factor group of the structure after placing the same atom type on each site)
/
(number of symmetry operations in the factor group of the original structure)
You can get either one of these numbers with cellcvrt -sym < str.out | head -n -1
plus some script (e.g. sed s/B/A/g ) to change to atom types to all the same for the numerator.