[Pw_forum] Help in cif file atomic positions

[Majewski,Allen R]

The best way to convert cif to pwinput is using a program called gdis.  Google 
gdis and you will find simple instructions to clone an snv repository. Once you 
compile gdis, you simply run the command

you@machine > gdis copy whatever.cif whatever.pwi

This creates a starter input file called "whatever.pwi", correctly translating 
the information in the cif file to the cards CELL_PARAMETERS and 
ATOMIC_POSITIONS. You can then verify the structure wth xcrysden. It's quite 
good, the outputs almost always run right out of the box.

you@machine > xcrysden --pwi whatever.pwi

You will always of course have to adjust other options and parameters to suit 
your needs.

Allen Majewski
--
Department of Physics
University of Florida, NPB B164
majew...@phys.ufl.edu
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Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Majewski,Allen R]

Understood, thanks.

I thought about it more last night. What if I wrote a script to do this 
sequentially on-the-fly, by stepping md forward by 1, and stopping to run other 
jobs... for example (pseudocode)

while True:
  do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix")
  do _something _else(prefix="my_prefix")

Details aside, does that seem reasonable?

Allen Majewski
--
Department of Physics
University of Florida, NPB B164
majew...@phys.ufl.edu

On Nov 5, 2016, at 07:01, 
"pw_forum-requ...@pwscf.org" 
mailto:pw_forum-requ...@pwscf.org>> wrote:

Re: Saving wfcs at intermediate MD steps (was: nosubject)
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