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...
problem relaxing
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bp249507
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problem relaxing
Last edited by bp249507 on Thu Apr 29, 2010 5:07 am, edited 1 time in total.
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support_vasp
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Re: problem relaxing
Hi,
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