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Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
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ngineering,
Peking University.
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e in an presentation format
such as Powerpoint or Impress?
-Paul Grant
W2AGZ Technologies (www.w2agz.com)
Staff Associate, JPL-NASA
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Dear Paolo,
Thank you very much. I was looking for nodeless pseudo-orbitals for both 2S
and 3S.
Best regards,
mahmoud
>
> On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote:
>
>> If nns=1 for lowest s, nns=2 for lowest p, and so on; what values
>> assume nns for the corresponding nex
On Nov 5, 2011, at 11:53 , WF wrote:
> Is it necessary to rerun SCF with a large ?nbnd?
>
no: you may increase nbnd in the non-scf step
and re-run the non-scf calculation
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +
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On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote:
> If nns=1 for lowest s, nns=2 for lowest p, and so on; what values
> assume nns for the corresponding next_to_lowest states?
nns=2 for s, nns=3 for p, etc
Note that there are some serious limitations in the current
algorithm for mu
/attachments/2005/c9939c58/attachment-0001.htm
;
> stopping ...
>
>
> Any comments is highly appreciated.
>
> Cheers,
> Mahmoud
>
> --
> Mahmoud Payami
> Physics Group, AEOI, Tehran-Iran
> E-mail : mpayami at aeoi.org.ir
> --
>
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