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Thanks, Rita ---------------------------------------- Rita Maji Research scholar School of Physical Sciences National Institute of Science Education and Research Bhubaneswar, 752050 Odisha, India On Sat, Mar 21, 2020 at 1:17 PM <[email protected]> wrote: > Greetings, QE users, > Recently I plan to perform absorption free energy calculation and > frequency analysis on CO molecule that absorbed on slab. > However, there're 80 atoms in total (including slab atoms), which means a > quite large calculation comparing to examples provided. The vibration > information of slab is unnecessary, but it will take quite long time to > finish the whole process. > I remember that in VASP, frequency calculation can run with some atom > fixed. I have read the input description of ph.x but failed to find command > lines about how to fix some atoms. > Could someone give me some suggestions on how I can fix some atoms in > phonon calculation, or, how I can simplify the calculation? > > Any suggestion will be appreciated. > > Yike Huang, PhD candidate. > Dalian Institute of Chemical Physics. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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