Thank you Axel, I will give your first suggestion a try and let you know if I need the elaborate option.
Many thanks and regards, Jon ---------------------------------- Jonathan A. Zimmerman Principal Member of Technical Staff Mechanics of Materials Department Sandia National Laboratories P.O. Box 969 - MS 9957 Livermore, CA 94551 Tel: (925) 294-2437 or (800) 4SANDIA x4-2437 Fax: (925) 294-2355 E-mail: jzimmer at sandia.gov ------------------------------------------ On 1/23/14 2:14 PM, "Axel Kohlmeyer" <akohlmey at gmail.com> wrote: >On Wed, Jan 22, 2014 at 9:06 PM, Zimmerman, Jonathan A ><jzimmer at sandia.gov> wrote: >> Hi Pw_forum folks, > >hi jon, > >> 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. > >since nobody else responded to your question here are a few thoughts on >that: > >what you want to do should be easily doable with a little bit of >scripting. i suggest you have a look at the pwo2xsf.sh script that can >be used to extract coordinates from a QE run into an .xsf file, which >contains coordinates and cell vectors. similarly, there is xsf2pwi.sh, >that would convert a set of .xsf coordinates to a format suitable for >input of pw.x. if you write a little script to process a given input >file template, then you can combine these two scripts with your script >and do the processing as you intend to do. > >it might also be possible to combine this. > >another, more elaborate, option would be to adopt the new "COUPLE" >interface that allows to interface pw.x in a (superficially) similar >fashion as you know it from LAMMPS. so you could make it run a >repeated relaxation output the final coordinates, modify, and >continue. this code is only available through the svn currently. but >if you want to go this route, please contact me off-list and i'd be >more than happy to collaborate with you to write a little "driver" for >your needs. > >best regards from philly, > > axel. > >> >> Thanks! >> >> Jon Zimmerman >> ---------------------------------- >> Jonathan A. Zimmerman >> Sandia National Laboratories >> E-mail: jzimmer at sandia.gov >> ------------------------------------------ >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > >-- >Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 >College of Science & Technology, Temple University, Philadelphia PA, USA >International Centre for Theoretical Physics, Trieste. Italy. >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum
