[QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

[Matthew Marcus]

CrystalMaker will do it, at least on the simple structure I tried.  It 
has a 'Discard Symmetry' command.  I like CrystalMaker for a number of 
purposes such as creating supercells.  The only bad thing about it is 
that you have to buy it.  I think it's worth it, though.  No, I don't 
work for the company :-)
	mam

On 7/16/2020 10:12 AM, Hung Pham wrote:
> work = mcu.CELL(cif='conventional.cif')