[QE-users] NEB images with different cell parameters

[Aleksandra Oranskaia]

Hi Apoorv,

You can use external code for vcneb like Uspex-9.4.4 in interface with QE.

(In my opinion it does not make lots of sense to study photoisomerization with ground state dft, i would rather think of post hf methods to explore pes of the first excited state(s))

Anyhow could you please share the details of ‘accurate xrd’ experiment where people obtained lattice constants of photoexcited material?
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