Hello, I am a new user of QE. I have managed to do some of the Exercises provided by the software. The software is installed on a cluster.
For simulating a single crystal surface of copper, I am facing the "error from pw_readfile ... error opening xml data file" seen in a "CRASH" file. Also the following error in the run_pwscf.log file: -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- All your advice is highly appreciated. Best Regards, Mary
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