Recent content by saroj

if u r doing dft in quantum espresso, then just open input scf file with xcrysden, then go to tool and then select the k path selection. u can select any path u desire. then choose number of k points. use them in input scf file for band replacing k points by the .pwscf file u obtained from...

I have done the computations of band structure of cobalt adsorbed graphene. In 3x3 supercell of cobalt adsorbed (one cobalt atom) graphne, there is opening of band that is gap between conduction and valence band but there is no gap in 4x4 supercell of cobalt adsorbed graphene. I've done this in...