Hi Imad:
I'm running siesta-2.0.1 and I changed the subroutine
periodic_table.f to change the charge of H there. I did that
before, it's a trick that used to work in siesta.1.3p. So, I don't
think the problem is the fractional charge...
take care,
nancy
On Oct, 19, 2007, at 11:37 AM, Belabbas Imad wrote:
Hi Nancy,
What version of Siesta are you using ? as far as I know dealing
with fractionally charges atoms is not possible in the distributed
versions of SIESTA ?.
Cheers,
Imad
Nancy Sandler <[EMAIL PROTECTED]> a écrit :
Hello:
I'm trying to do a run with Siesta for a slab that is passivated at
one end with a fictitious H atom (charge 1.25), and
I keep getting this error message:
> CH_OVERLAP: THE NUMBER OF INTEGRATION POINTS MUST BE INCREASED
> CH_OVERLAP: Z1= 1.24999772008842713 IZ1= 1
> CH_OVERLAP: Z2= 1.24999772008842713 IZ2= 1
> Stopping Program from Node: 0
Can you give me some idea of what to change to fix it? (I run it in a
Mac OS X 10.4.10 and in linux fedora and
ubuntu distributions with no difference whatsoever).
Thanks a lot for your help!
Nancy
_________________________________________________
Nancy Sandler ph:
(740)-593-9434
Dept. of Physics and Astronomy fax: (740)-593-0433
Ohio University email: [EMAIL PROTECTED]
Athens, OH 45701
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_________________________________________________
Nancy Sandler ph:
(740)-593-9434
Dept. of Physics and Astronomy fax: (740)-593-0433
Ohio University email: [EMAIL PROTECTED]
Athens, OH 45701
_________________________________________________
