Tag Archives: cell relaxation

pw2cellvec: monitor vc-relax convergence in QE

When running a cell relaxation, it is sometimes nice to monitor what is going on with the cell parameters. If you run the cell relaxation with Quantum Espresso, you can use my python scriptĀ “pw2cellvec” to parse all the information you need.

So, first of all, run a “vc-relax” calcuculation with a large (about 2 times bigger) cutoff for both wavefunction (ecutwfc) and charge (ecutrho) and wait for a couple of iterations. These calculations are very expensive, due to the large cutoffs.

Then, just run the script and you will get something like this:

user> pw2cellvec.py -o pwout
- -
AA a= 6.02104498011 b= 6.02109150665 c= 9.45688483193 Vol.= 296.919819153
au a= 11.3781260524 b= 11.3782139748 c= 17.8709224124 c/a= 1.57063846279
alpha= 89.9989981833 beta= 90.0012313781 gamma= 119.99694776
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