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? -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
