Re: [Phonopy-users] Phonopy_Crystal symmetry

[Guihyun H. <han...@gm...>]

Hi,

I’d like to provide the inputs. I can provide primitive cell calculations. 
I attached simple system which is diamond Si. 

The situation is following. 
First, I have to make supercell with inpSi.txt using Phonopy. (supercell-00x … are expected)
Second, with supercell-00x file, inp.xml will be made then calculate the forces. 
However, Phonopy does not give the supercell where I cannot start the supercell calculations.

The basic step of primitive cell calculation is following. 
1. inpSi.txt is the basic information for making inp.xml (It can be done with %inpgen -f inp.txt)
2. inp.xml îs the input for DFT calculations, which means FLEUR use inp.xml for input

Thank you in advance
Guihyun Han