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" >
