Hi Thanks for pointing out my mistake. I forgot to add Lattice Vectors to my input file. I have another doubt I am trying to simulate a molecule(AGNR), and somewhere i read that k-grid of 1 x 1 x 1 will suffice for molecules. However i am trying to use 1 x 1 x 4 grid. Will it change the result by much as it tends to take a lot of time when compared to 1 x 1 x 1 grid. Which one would be the bset to use
Also i am using a shifted molecule (it has no zero coordinates) and forcing unshift into it by putting lambda points as 0.0 in k grid Monkhorst Pack. Will it cause problems Sorry if my questions sound dumb -- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
