Hi, I am working on phonon and electron-phonon coupling calculation using DFPT on bcc metal.
but I contiuously have phonon softening. I think it is due to that bcc phase is not a ground strucutre, but I am not sure. I also relaxed the structure to get local minimum, it did not work.
Is there some way to indirectly describe phonon in finite temperature??
Thanks in advance!
Woong Kee.
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phonopy, which has a link to elk + it allows you to perform a kind of finite temperature phonon computaiton. This can be the thing you want to do.
By the way if you still could get a phonon softening after relaxation this could correspond to a structural phase transition with symmetry breaking. Hence to find the absolute DFT groundstate you may want to break the corresponding symmetry and relax again.
best regards
Michael
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi, I am working on phonon and electron-phonon coupling calculation using DFPT on bcc metal.
but I contiuously have phonon softening. I think it is due to that bcc phase is not a ground strucutre, but I am not sure. I also relaxed the structure to get local minimum, it did not work.
Is there some way to indirectly describe phonon in finite temperature??
Thanks in advance!
Woong Kee.
Whatever you want to do you might consider
phonopy, which has a link to elk + it allows you to perform a kind of finite temperature phonon computaiton. This can be the thing you want to do.
By the way if you still could get a phonon softening after relaxation this could correspond to a structural phase transition with symmetry breaking. Hence to find the absolute DFT groundstate you may want to break the corresponding symmetry and relax again.
best regards
Michael
Thanks Michael.
It is helpful to me.