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 ---------------------------------- Jonathan A. Zimmerman Sandia National Laboratories E-mail: jzimmer at sandia.gov ------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140123/93a577b2/attachment.html
