Dear all,
I'm trying to calculate the phonon density of states as a function of
energy of a mono-clinic crystal. I use ibrav = 0 and define lattice vectors
using 'CELL_PARAMETERS {bohr]'.
This allows me to do a self-consistent calculation (pw.x) and phonon
dispersion calculations (ph.x) but I run into trouble when I try to use
q2r.x. This is the error message that I get:
*Error in routine read_file (1):
wrong celldm*
In the pwscf input file I don't define celldm, because I use ibrav = 0, but
q2r seems to have a problem with that.
Is there any way to fix this? Would it work if I start from scratch (not a
very appealing option) and use ibrav = 12?
thanks in advance,
Matthias Mentink
PhD candidate
Superconducting magnet group,
Lawrence Berkeley National Laboratory,
Berkeley, CA
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