[Pw_forum] (no subject)

[vega lew]

Dear all,

Now I have tested Anatase lattice parameters using new BFGS file of PWscf. The new BFGS files
seem to be perfect. The data in following table is calculated by PWscf except for the first two lines.
The first line is the experimental data at 15K of J. Am. Chem. SOC. 1987, 109, 3639-3646.
The second line is the average value calculated by CASTEP. But the value is not stable, it's
would be changed a bit of different run.