Dear hiphive users I performed anharmonic phonon calculations using the effective harmonic model and SCPH, and for this, I trained my data using rattle-phonon-displacements. Is it possible to obtain a final structure as the real crystal structure at high temperature using the obtained FCP?
I dont know if there is well defined single “real crystal structure” for a material at high temperatures when atoms are moving, but Im guessing what you want is not really possible with hiphive.
You can run MD and sample the structure and obtain an “average structure” which is likely going to be very similar or the same as the starting structure for the anharmonic FCP
What do you mean by the starting structure for the anharmonic FCP ? Is it a phonon-rattle structure??If not, is it possible for me to reach the starting structure which is used for the anharmonic FCP?
Starting structure meaning the structure u used as equilibrium positions for Taylor expansion, i.e. input structure to cluster space.
I got it. Thanks