[Pw_forum] How to reuse cell geometry for successive straining of a lattice

[Zimmerman, Jonathan A]

Hi Pw_forum folks,

I'm new to Quantum Espresso, but I have checked the archives and I don't think this question has been asked (at least not this way). Here goes:

I'd like to perform a series of vc-relax calculations on a crystal lattice such that each time I increase the amount of applied strain in a given direction (via the CELL_PARAMETERS), from one calculation to the next I reuse the other, unconstrained CELL_PARAMETERS and the ATOMIC_POSITIONS. This way, my Poisson contraction and non-uniform relaxation of the atoms is done gently, rather than restarting each calculation with the same 'unrelaxed' ATOMIC_POSITIONS. I'm hoping that a few of you have done something similar and have a script or suggestions for carrying-over the CELL_PARAMETERS (those I'm not fixing) and ATOMIC_POSITIONS from one calculation to the next. If so, please respond.

Thanks!

Jon Zimmerman
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Jonathan A. Zimmerman
Sandia National Laboratories
E-mail: jzimmer at sandia.gov
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