Congratulations! 2010/10/7 Gregorio García Moreno <[email protected]>
> Hi all for your helps > Thanks > Finally, I have carried out my coop analysis with nice results > Thanks > > Gregorio > > El 01/10/2010 16:32, Nguyen Doan Sau escribió: > > 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]><[email protected]> > * wrote: > > > From: Ian Shuttleworth > <[email protected]><[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]<http://mc/[email protected]> > > wrote: > > Actually, I think it's angstrom > Sau Nguyen > U of Houston > > --- On *Fri, 1/10/10, Marcos Veríssimo Alves < > [email protected]<http://mc/[email protected]> > >* wrote: > > > From: Marcos Veríssimo Alves > <[email protected]<http://mc/[email protected]> > > > Subject: Re: [SIESTA-L] Re: COOP Utility > To: [email protected] <http://mc/[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" > > >
