On Feb 20, 2004, at 7:55 PM, Nicola Marzari wrote: > > The CP code linked to PWSCF/Democritos will soon have it, albeit > with Car-Parrinello evolution on the orbitals (this complicates > matters, and decreases efficiency). Putting such an algorithm in > PWSCF is not out of the question, but requires someone doing > dedicated work.
Thank you, Nicola: this is good news! May I suggest that not the person(s) who will "soon" make the job on CP try to make a special effort to make the work easily portable to the two other codes of the the O-sesame suit (PWscf/CP/FPMD, ideally, "trivially portable", i.e. a same module to be used for the three codes). This may require more work at this stage, but I believe this is the right policy to save work in the long run. Cheers, Stefano --- Stefano Baroni -- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax)
