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EPW interpolation suddenly stops for high nkf/nqf 
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Joined: Thu Mar 21, 2019 2:27 pm
Posts: 3
University: UFBA
Post EPW interpolation suddenly stops for high nkf/nqf
Dear EPW fellows

I'm facing a strange issue when calculating the electron-phonon interaction and the critical temperature for a simple test system. At first, I tried these calculations with a very low-settings coarse grid ( q and k = 2^3 ), and did the interpolation process for several small meshes, reaching the maximum of 20^3 K and 10^3 Q. This first test was successful, even though not very precise (as expected, since the coarse grid was very coarse indeed).

As a second step, I tried the same calculation, now with a coarse grid of 8 8 8 K and Q. My first interpolation was for a grid of 16^3 K and 8^3 Q, followed by interpolations for higher orders (32^3 K 16^3 Q and 48^3 K 24^3 Q). Only the first one finished successfully, and the other ones finish with no clear error message.
After a line about the size of the allocated memory, there is just a message informing that the mpiexec process is killed, but it is unclear to me what went wrong.

The output files and the input model are in the following link: .

To run the code, I'm using the command $MPI_DIR/mpiexec -np $np $QE_DIR/epw.x -npool $np -i > epw.out , with $np set to 6.

Also, I'm working with QE 6.4 and EPW 5.1.

In advance, many thanks for any assistance

Fábio Costa
MSc student in physics
Federal University of Bahia, Brazil

Fri Apr 12, 2019 3:34 pm
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