[Pw_forum] SCF convergence - proposal

Stefano Baroni baroni at sissa.it
Sat Feb 21 07:53:21 CET 2004

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.


Stefano Baroni -- SISSA & DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 

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