[Pw_forum] why the results obtained from pwscf have so big difference with experiment

Paolo Giannozzi giannozz at democritos.it
Mon Nov 24 09:23:56 CET 2008


xu yuehua wrote:

> why P is so big ?

try to estimate how much the volume should change in order to
offset the pressure, before claiming that "P is big"

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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