Dear PWSCF users and Dr.Kohlmeyer. >if you read the recent discussions in the mailing >list archive on using virtual.x, you should see, >that for the virtual crystal approach it is important >that the elements, that you want to mix are as >similar as possible. as a consequence the pseudopotentials >themselves have to be as similar as well. > >rinner is the "norm-conserving" cutoff of the pseudo >potential and nqf is the number of Q-functions. >you will most likely have to (re-)generate a matching >pair of pseudopotentials first. this problem is not >as simple to solve as the previously discussed >non-matching grids. > >it would be very helpful to know what kinds of >pseudopotentials you want to mix... >
Thank you for reply. I want to use virtual atom for example Ti and Zr which is well used in PZT, and I want to use virtual atom among the 3d- trasitional metal, for example, Fe and Co , or Fe and Mn. I think Fe and Co, for example, their pseudo potential is very similar because it is neighebor of atomic tables. So, if we apply the virtual.x and get the message below, > from Virtual :error# > different rinner are not implemented (yet) > > or example2 > > from Virtual : error# > different nqf are not implemented yet , is it needed to make the pseudo potential again ? Sincerely. ---- Yukihiro Okuno okunoyukihiro2000 at yahoo.co.jp
