Hi Jejoon, One way to automate your convergence energies is to use the Atomic Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/
Hope this helps, Will DeBenedetti Cornell University On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon <jy...@udel.edu> wrote: > Hello > > So far, when I calculate equation of state, I used series of relax > calculations. > 1) Download crystal structure. > 2) Run relax > 3) Run vc-relax based on result of 2) > 4) Get crystal coordinate (= fractional coordinate) of 3) > 5) Based on optimized cell info from 3), calculate cell parameters (or > cell dimensions) for each volumetric expansion / compression. (ex: from 80% > to 120% of volume for every 5%) > 6) Run series of relax calculation using 4) and 5). Use the same crystal > coordinate, just changing cell parameters (or cell dimensions). > > Is there any other way to calculate equation of state of crystal unit cell > in QE? > > Or, is there any automated way / option for the equation of state > calculations in standalone QE or with QE + third party free softwares? > > Thank you > > > > _______________________________________________ > 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
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