problem relaxing
Posted: Thu Apr 29, 2010 5:07 am
I am relaxing a system. I am doing CG run in two steps, first letting the volume change and then letting the system relax with fixed volume (used ISIF tag 7 and 2 respectively).
From first step I get new volume so that the pressure is minimum (close to zero)
But when I use the configuration with pressure close to zero and relax the system, the pressure rises again by a lot (I get close to -70KB)
Could you suggest me where I screwed up?
Thanks...
From first step I get new volume so that the pressure is minimum (close to zero)
But when I use the configuration with pressure close to zero and relax the system, the pressure rises again by a lot (I get close to -70KB)
Could you suggest me where I screwed up?
Thanks...