[Pw_forum] vc-relax with atomic position fixed.

Dr. B.R.Sahu sahu at matter3.ph.utexas.edu
Tue May 11 16:46:02 CEST 2004


Dear pwscf users,

   Can one use vc-relax option to optimize the lattice
paramters for a fixed volume(for example optimizing "a" and "c" paramters
for a given fixed volume) with the atomic position fixed ( b'cause they
are already at the high symmetry positions and therefore donot need any
relaxation)?

I understand that 'relax' option is used only for realxing the atomic
positions .

regards
sahu




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