Using materials studio to build a CASTEP input for a DFPT phonon calculation, the phonon k point list is built automatically and the calculation follows from a geometry optimisation. As I don't have access to materials studio is it possible to define such an input without the use of materials studio for a reasonably large number of structures? The example below shows the particular block I am struggling to write myself.
%BLOCK PHONON_KPOINT_LIST
0.4000000000000000 0.4000000000000000 0.0000000000000000 0.160000000000000
0.4000000000000000 0.2000000000000000 0.0000000000000000 0.160000000000000
0.4000000000000000 0.0000000000000000 0.0000000000000000 0.080000000000000
0.2000000000000000 0.4000000000000000 0.0000000000000000 0.160000000000000
0.2000000000000000 0.2000000000000000 0.0000000000000000 0.160000000000000
0.2000000000000000 0.0000000000000000 0.0000000000000000 0.080000000000000
0.0000000000000000 0.4000000000000000 0.0000000000000000 0.080000000000000
0.0000000000000000 0.2000000000000000 0.0000000000000000 0.080000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.040000000000000
%ENDBLOCK PHONON_KPOINT_LIST
I don't know the answer, but I suggest you ask the CASTEP email list at
https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=CASTEP
Lots of CASTEP experts there
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