I dunno - it worked for me on a different but similar bulk system.
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on
behalf of N H
Sent: Tue 7/1/2008 10:12 AM
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] HOW TO INCREASEBAND GAP
?! Changing the band gap by changing the pseudo potential?!
On Tue, Jul 1, 2008 at 2:39 PM, Noah, Meg A <[EMAIL PROTECTED]>
wrote:
> I've had some good luck with this atm input for Mg:
>
>
>
> pg Magnesium
>
>tm2 4.0
>
> n=Mg c=ca
>
> 0.0 0.0 0.0 0.0
Dear Sonia
The small band gap u got is a well known problem for DFT calculations, most
frequently attributed to the fact that in DFT the exchange functional is not
exactly computed ...
This problem usually is addressed using the LDA + U schema or mixing your
correlation functional mixed with some
I've had some good luck with this atm input for Mg:
pg Magnesium
tm2 4.0
n=Mg c=ca
0.0 0.0 0.0 0.0 0.0 0.0
33
30 2.00 0.00
31 0.00 0.00
32 0.00 0.00
2.95 2
Sir,
As per your guidance I hav tried with the given methodology but still I am not
getting the results I am ataching the file please just go through it tell me
the place where I am wrong
with regards
- Original Message
From: Sushil Auluck <[EMAIL PROTECTED]>
To: SIESTA-L@listserv.uam
Dear Siesta Users,
Can anyone help m ein sorting out that where I should make the cahnges in input
file so that there will be increase in the band gap.I have tried with radius of
Mg 1.90,1.34.But there is no change in band bap.
with regards
From Chandigarh to Chennai - find friends all
Thomas,
>From your output it appears you are trying to compile on DataStar.
Here is a Makefile that worked on DataStar. Anyway, I think the
errors you are seeing are related to fixed vs free-format Fortran90
files.
David Strubbe
UC Berkeley
2008/6/30 Thomas Sadowski <[EMAIL PROTECTED]>:
> Hello
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