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1reference cell
2plane wave cutoff too low , make sure, stress tensor converge wrt.
3on top of that,CPMD does a calculation with a constant number of plane waves, when the box compresses or expands resulting in so-called pulay stress. in other words, you have to make perfectly sure that your stress tensor is very well converged wrt to the plane wave cutoff.
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Originally posted by valenhou001 at 2011-04-27 13:09:43:
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14Â¥2011-09-22 20:37:00
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9Â¥: Originally posted by valenhou001 at 2011-04-27 13:11:26
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