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  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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doc/fix_box_relax.html
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system the desired pressure with high precision, particularly for
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solids.  Some techniques that seem to help are (a) use the
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"min_modify line quadratic" option when minimizing with box
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relaxations, and (b) minimize several times in succession if need be,
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to drive the pressure closer to the target pressure.  Also note that
 
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relaxations, (b) minimize several times in succession if need be,
 
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to drive the pressure closer to the target pressure, (c) relax
 
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the atom positions before relaxing the box, and (d) relax the box
 
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to the target hydrostatic pressure before relaxing to a target
 
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shear stress state. Also note that
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some systems (e.g. liquids) will not sustain a non-hydrostatic applied
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pressure, which means the minimizer will not converge.
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