Is there any relation between- no. of CPU's, RAM, no. of Atoms in the supercell, and K-points for performing DFT on PC?

05 December 2017 1 5K Report

Hi, I am new to DFT and doing DFT calculation for my doped compounds using my PC having configuration of i3 (dual core with 4 Processors) with Physical RAM of 8 GB using Quantum Espresso in mpi. I can perform the calculations for 30 atoms with k_automatic of 3x3x3 easily. But When I choose a supercell with 80 atoms with same k grid, It's occurs memory limitation. So Can anyone make clear In which way memory depends upon no of atoms and processor requirement.

Ahmed Ammar

Great question Doctor waiting for answer.

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