From NWChem
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| 9:21:57 PM PST - Thu, Feb 2nd 2012 |
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What's the difference between
set includestress .true. # tell driver to optimize unit cell
set includelattice .true. # tell driver to optimize with a,b,c,alpha,beta,gamma
I thought stress optimizes a,b,c,alpha,beta,gamma, or is it something else?
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 12:30:38 PM PST - Tue, Feb 7th 2012 |
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| By default the cell optimization optimizes the lattice vectors a1, a2, and a3.
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