Dear Quantum Espresso Community, I am doing phonon calculation for a system of molecules absorbed on a metal surface. I used a 4x4 supercell (A = 20.38, B = 11.77, C = 14.41. This 4x4 supercell is chosen to minimize the interaction between periodic images. The metal surface lies on xy-plane.), and it has a total of 54 atoms. I used 8x8x1 k-point grid. This 8x8x1 k-point grid is the minimum and I don't use any symmetry (These two are required for my own purposes).
I found that ph.x is extremely slow with 2 nodes (128 processors each). It crashed with 2 nodes, so I used -pd .true. option. I used more nodes like 6 nodes, but it didn't speed up the calculation (maybe due to network in the cluster). Is there any better way to handle such a large system to speed up the calculation? Thank you for your help and your time in advance, Weilun Tang Department of Materials Science and Engineering Iowa State University
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