With regards to the first question, you need to use the phwrite block (see the Users' guide). Here's an example:
phwrite
2
0.5 0.0 0.25
0.0 0.25 0.25
The 2 corresponds to the number of vectors required, these then follow in lattice coordinates on the subsequent lines.
Task 200 computes the columns of the dynamical matrices, so you can't calculate frequencies until the entire matrix is assembled. Remember that you can run multiple instances of EXCITING on different machines/processors in the same directory and they will each compute a different column automatically.
Also note that you should avoid using version 0.9.56 for phonons as it had a bug in forces. Use 0.9.57 or higher instead.
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How does one input which q-vector the frequency is requested for when doing the phonon frequency for an arbitrary q-vector?
Also, where does it output the frequencies for the modes it calculates when for task 200? This would be very helpful for me.
With regards to the first question, you need to use the phwrite block (see the Users' guide). Here's an example:
phwrite
2
0.5 0.0 0.25
0.0 0.25 0.25
The 2 corresponds to the number of vectors required, these then follow in lattice coordinates on the subsequent lines.
Task 200 computes the columns of the dynamical matrices, so you can't calculate frequencies until the entire matrix is assembled. Remember that you can run multiple instances of EXCITING on different machines/processors in the same directory and they will each compute a different column automatically.
Also note that you should avoid using version 0.9.56 for phonons as it had a bug in forces. Use 0.9.57 or higher instead.