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]>/*
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] </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]
</mc/[email protected]>>/* wrote:
From: Marcos Veríssimo Alves
<[email protected]
</mc/[email protected]>>
Subject: Re: [SIESTA-L] Re: COOP Utility
To: [email protected] </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"
