[QE-users] viewing trajectories in VMD, axsf conversion

[Michal Krompiec]

Hello, in case someone else struggles with generation of axsf and xsf files
from QE outputs, I'd like to share a tip. The pwo2xsf script from XCRYSDEN
is much more reliable than the one in PW/tools (in my hands, the latter
just dumps the first frame and then complains about not being able to read
ATOMIC_POSITIONS records).
It is used internally by XCRYSDEN but can also be utilized to save an axsf
file.
For example, to create an axsf file from a QE trajectory (relaxation or md)
of a 2D slab: (-r 2 is the "reduce periodic dimension to 2" functionality
familiar to XCRYSDEN users)
path-to-xcrysden/bin/pwo2xsf -r 2 -a pw_output.out > movie.axsf
Such axsf can then be opened in VMD etc.

Best regards,
Michal Krompiec
Merck KGaA
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