If you try the h_chain/h_chain2 examples which come bundled with 3.0-b the results seemed to make sense if you guess the units are bohr. I usually thought of H-chain as the classic COOP example.
2010/10/1 Marcos Veríssimo Alves <[email protected]> > Ian: I'd pay some attentio to Nguyen... my reasoning could be flawed, and > certainly Nguyen has done more with COOP than I have. A simple test could, > perhaps, be done with a dimer. > > Marcos > > > On Fri, Oct 1, 2010 at 3:58 PM, Ian Shuttleworth < > [email protected]> wrote: > >> Why? I checked Marcos' analysis, it seems logical. >> >> >> On Fri, Oct 1, 2010 at 4:38 PM, Nguyen Doan Sau <[email protected]>wrote: >> >>> Actually, I think it's angstrom >>> Sau Nguyen >>> U of Houston >>> >>> --- On *Fri, 1/10/10, Marcos Veríssimo Alves < >>> [email protected]>* wrote: >>> >>> >>> From: Marcos Veríssimo Alves <[email protected]> >>> Subject: Re: [SIESTA-L] Re: COOP Utility >>> To: [email protected] >>> Date: Friday, 1 October, 2010, 7:50 >>> >>> >>> Good question, it is not explicitly stated in any manual. However, I'd >>> guess that one should take that what is said in units.f90 is what is >>> actually used: >>> >>> ! Define various unit conversion factors from internal units. >>> >>> ! internally, siesta works with length: Bohr. >>> ! energy: Rydberg. >>> ! time: femtosecond >>> >>> So I'd guess that the lengths should be the internal ones. I have just >>> grepped the names of the constants that are stated in units, and I see no >>> conversions. IMO this is another hint that the units are siesta's internal >>> ones. >>> >>> Marcos >>> >>> On Fri, Oct 1, 2010 at 1:23 PM, Ian Shuttleworth < >>> [email protected]<http://mc/[email protected]> >>> > wrote: >>> >>> Just a quick (I think) related question, to the MPR files: >>> >>> What are the units of "bond distance range" (an example below) in these >>> files? >>> >>> With thanks >>> >>> Ian Shuttleworth >>> >>> > Ti3d-O2s # Coop/Cohp for Ti(3d)-O(2s) >>> > Ti_3d >>> > 2.0 3.0 # Bond distance range in calculating COOP/COHP >>> > O_2s >>> > Ti3d-O2p # Coop/Cohp for Ti(3d)-O(2p) >>> > Ti_3d >>> > 2.0 3.0 # Bond distance range in calculating COOP/COHP >>> > O_2p >>> > The rest of the lines is pretty self-explanatory, I guess. Hope this >>> helps. >>> > Marcos >>> >>> >>> >>> >> >> >> -- >> "Hate to live, don't live to hate" >> > > -- "Hate to live, don't live to hate"
