[Pw_forum] question on vc-relax
gaoguoying at gmail.com
Mon Mar 12 09:26:42 CET 2007
Dear pw users,
I did the scf calculation with the optimized lattice parameters.
However, the pressure in case.scf.out file is disagreement with the
optimized pressure in case.optim.out file. In optimization process,
although G^2 is replaced by G^2 + qcutz * (1 + erf ( (G^2 -
ecfixed)/q2sigma) ), the value of the parameter "qcutz" is 0, so the
ecut energy is constant. In the scf calculation, we use the same ecut
and k-mesh with the input file of optimization. What's the reason for
this? Any answer will be appreciated.
More information about the users