Hello, Do you try with cell_parameters Cubic (P) ? 1.675751271 0. 0. 0. 1.675751271 0. 0. 0. 1.675751271
Or you want cubic (I)? Usually the number of k points grid is related to the size of the box you are working with. In your case you are working with one atom, so you don’t care if you increase or decrease it! I have already performed a calculation with vc-relax for Niobium in a centred cubic cell, I used 2 atoms per cell. Why do you use only one? Sally > On 20 Feb 2022, at 20:53, Naharin Jannath <naharin.jannath...@gmail.com> > wrote: > > 1.675751271 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
