[QE-users] calculating lattice constant from cell parameters of vc-relax output

2021-11-20 Thread xavier neto via users
Dear Pooja, If you want to know the way to perform the "conversion", unfortunately, I can't help you but wait and other users can tell you the way. However, when I have to do this conversion, I use the xcrysden to open the QE output file, save it in the xcrysden format and open the file in

[QE-users] calculating lattice constant from cell parameters of vc-relax output

2021-11-19 Thread Pooja Vyas
Dear users, I want to calculate the lattice parameters A and C for the tetragonal structure of CaSiO3 whose relaxed calculation gave me the following output at the end of zero pressure calculation. Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3)