[Pw_forum] Error message with pw2wannier.x
brad.malone at gmail.com
Sat Mar 17 00:43:28 CET 2007
Hi, I'm getting the following error message when I run pw2wannier.x
rlatt(i,j) = 1.14274218052912335 at (i,j)= 1.142740000000009
ERROR: 0032-184 MPI was not finalized in routine unknown, task 0
I'm guessing that it has something to do with comparing coordinates between
pwscf and wannier. Wannier's .nnkp file puts the units in angstroms (even
if you specify it in atomic units in the .win file), while pwscf's dim(1)=#
takes the number in atomic units. Are they converting and trying to compare
these two numbers to too high of a precision? If so, how can I get around
Thanks for your help!
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