[Pw_forum] vc-relax

[Timothy Mason]

Dear Hania,

as someone else struggling with VC-relax,  I'd like to see a grep of your cell volumes.  (just grep on volume).     I find that in these cases where the forces oscillate but the engergies decrease (all cases for me) the volumes continue to expand about linearly with time.  I'm not sure what to make of it.   It even happens starting with experimental structures often increasing them by 50 percent before convergence thresholds are met.    

would you please provide them?

Tim Mason
University of Missouri St. Louis