I need to learn the formation energy calculation. what is the fastest route to do this calculation. Which software is good for this type of calculation? b) is it a lengthy or small calculation?
https://docs.quantumwise.com/tutorials/formation_energies/formation_energies.html
Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...
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