That is because my results are quite reasonable when using Angstrom as length unit. I also did it with Borh units. COHP results are almost zero. Sau Nguyen U of Houston
--- On Fri, 1/10/10, Ian Shuttleworth <[email protected]> wrote: From: Ian Shuttleworth <[email protected]> Subject: Re: [SIESTA-L] Re: COOP Utility To: [email protected] Date: Friday, 1 October, 2010, 9:58 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]> 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"
