Hi I tried simulating the following simple bulk structure but still the energy doesnt get converged.
The lattice vectors i had given was 10 0 0 0 27.83 0 0 0 29.532 is my choice of lattice vectors correct?? other than that i tried like varying k points and increasing no of SCF iterations. any other suggestions for better convergence?? -- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
try_2.xyz
Description: Protein Databank data
