plane wave and band: why(how) are they different?

From NWChem

Viewed 2345 times, With a total of 3 Posts
Jump to: navigation, search

Gets Around
Threads 27
Posts 51
I have a question to Mr. Bylaska. I've been trying to wrap my mind around it: why are plane wave code and band codes (sort of) different in NWChem, e.g. they implemented as different modules? I can;t quite understand that. All the codes (CRYSTAL, VASP etc.) regardless whether they use basis set or waves, always sample grid of k points in reciprocal space. I assume band in NWchem does the same, but what's the purpose of plane wave code alone then? In other words, what's the catch here, aren't they simply the same thing only plane wave (PSPW) uses one k point, whereas band (NWPW) uses the specified grid? Could Eric elaborate or give some references? What would be similarities and differences, especially in applications?


Gets Around
Threads 27
Posts 51
I just looked at the manual: they both even go under the same
input to make matters even more confusing

I f I am correct, the only differentiating thing in the input is
  ZONE_NAME <string name default 'zone_default'> 
(KVECTOR <real k1 k2 k3 no default> <real weight default (see input description)>

so again, why use one versus the other, e.g. why not always use band?

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Gets Around
Threads 0
Posts 46
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.

  • Guest -
    Send PM
I see, thanks Eric. Can I use hybrid functionals with band? Also, I am interested in getting out DOS plots, can I get them out for selected atoms, how would the input look like? That is, besides total DOS, which there is an example for online, can I hand pick atoms or their groups for DOS? Total DOS is rarely very informative

Forum >> NWChem's corner >> General Topics

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC