Hi Axel! > what kind of cutoffs are you using? > does your system expand or shrink? and how much?
Ordinarily, I would use the cutoff of 25 Ryd, however, for the constant pressure I was using 30 Ryd with the modified kinetic energy functional [ecutwfc = 30.0, ecfixed = 25.0, qcutz = 25.0, q2sigma = 3.0] I started with Z=22 A, the grid was: Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 192 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 150 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 It settled around Z=23 A (I optimized only Z), and if I restart a fresh calculation with all the same parameters, i get: Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 200 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 160 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 So the change in the grid is pretty much unaccounted for by the constant pressure simulation. I guess I could force the Z=23A run to use the same grid as before, however, that is not so clean. Thanks! Kostya __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
