A NaN means that something has gone wrong. While this may show up with the
mixer, it probably occurs somewhere else. When I look at your struct file,
the Mg and O atoms at the interface have low BVS, indicating that there
will be a significant contraction along your z axis. You picked RMTs for
the
Dear wien2k users,
I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station:
64GB, Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
The fortran compiler/math library are ifc and intel mkl library. For
parallel execution I have MPI+SCALAPACK, FFTW.
When calculating multilayered
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