This is my first time using EPW code. I want do the mobility calculation for CsGeBr3. I have so far completed the scf, ph and nscf calculations.
But for the first epw1.in file, I got confused. In the tutorial files there are:
4 cartesian
0.000000000 -0.333333333 0.000000000
0.666666667 0.000000000 0.333333333
0.666666667 -0.000000000 0.000000000
-0.333333333 0.000000000 0.666666667
what do the cartesian at the end of the input file mean and how can I obtain them for my calculation?
Cartesian at the end of epw1.in file
Moderator: stiwari
-
fahimbinselim
- Posts: 1
- Joined: Sat Sep 11, 2021 1:27 pm
- Affiliation: University of Dhaka
Re: Cartesian at the end of epw1.in file
Hi fahimbinselim,
These are the list of the phonon wavevectors of the coarse grid. You can find these in your ph.out file, copy and paste in the epw.in.
Importantly, these settings have been removed (calculates automatically inside the code) in the latest versions. So, I recommend you to use the latest versions of the code so that you do not need to include these in your input file.
Best,
Hari
These are the list of the phonon wavevectors of the coarse grid. You can find these in your ph.out file, copy and paste in the epw.in.
Importantly, these settings have been removed (calculates automatically inside the code) in the latest versions. So, I recommend you to use the latest versions of the code so that you do not need to include these in your input file.
Best,
Hari