[Pw_forum] PAW in 4.0CVS3

[Chao Cao]

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Dear Lorenzo,
  Is there any major change or bug fix for PAW method between CVS2 and
CVS3? I used exactly the same set of PP-generation input and PW input,
but somehow got very different result in total energy and force (differs
by several eV).

  Also, if I do structural relaxation using PAW in 4.0cvs3, and use the
relaxed structure to do another SCF, the total energy/stress/force from
SCF calculation can be substantially different from the final step in
structural relaxation calculation. For example, I used the PAW dataset
provided in pseudo/ directory to calculate Cu2O bulk, and the last step
of relaxation gives me a total energy of -592.22777692 Ry and P=-0.03
kbar; but if I start from the final structure and do one SCF, the result
is -592.22732012 Ry and P=-0.42 kbar. Since I set conv_thr to be 1.0d-7,
a 0.0004 Ry difference in total energy looks really big to me...

- --
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.
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