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Originally posted by wei.ji at 2010-1-8 02:17:
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Originally posted by wei.ji at 2010-1-8 02:17:
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ice_rain(½ð±Ò+1,VIP+0):thanks very much 1-13 17:32
Ëæ±ã³­Ò»¶Î£ºThe Pulay stress arises from the fact that the plane wave basis set is not complete with respect to changes of the volume. Thus, unless absolute convergence with respect to the basis set has been achieved - the diagonal components of the stress tensor are incorrect. This error is often called ``Pulay stress''. The error is almost isotropic (i.e. the same for each diagonal component), and for a finite basis set it tends to decrease volume compared to fully converged calculations (or calculations with a constant energy cutoff).

ÈËËã³öÀ´ËùνµÄexternal pressure ÊÇÒòΪPulay Stress¡£ÎÒûʱ¼äÈ¥·Ö±æÎÄÏ×¶Ô´í£¬Ö»¶Ô»ù±¾¸ÅÄîÓеãÁ˽⡣
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Originally posted by xbelinda at 2010-1-11 12:04:


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[ Last edited by wei.ji on 2010-1-13 at 00:03 ]
http://sim.phys.ruc.edu.cn
13Â¥2010-01-12 23:48:47
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