| 12:28:15 PM PST - Mon, Jan 30th 2012 |
|
pspw and band
|
For the most part, everything you can do with PSPW can be done with the BAND code. The reason their are two different code is that PSPW is based on real-complex FFTs and the BAND uses complex-complex FFTs. The PSPW code is slightly faster since the wavefunctions can be describe with half the amount of space.
The codes are fairly interchangeable, so you should be able to run a sequence of pspw and band jobs, e.g.
task pspw energy
task pspw optimize
task band optimize
task pspw energy
...
w/o the code crashing.
|