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Author SHA1 Message Date
giannozz 59c8ac8b8a Fixed-volume variable cell optimization did not work with hexagonal lattices. 
The "corrected' version is likely sub-optimal, but it shouldn't make such a
big difference in practical calculations. Subtraction of isostatic pressure 
from stress moved out of the stress subroutine. Note that the call to the 
stress routine has changed (it has an argument now; since it is called by
pwscf.f90 only, not a big deal)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7888 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-21 16:53:36 +00:00
giannozz 28b79decd4 Please put something sensible in the header of new files: date and copyright 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6834 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 08:31:47 +00:00
dceresoli ffc1aaaad7 Feature request from Intel: constant volume variable cell relaxation 
(cell_dofree = 'shape'). (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6815 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-04 15:43:06 +00:00