[Smeagol-discuss] Smeagol-discuss Digest, Vol 20, Issue 2

[???]

Hi,everybody.
recently, I got the smeagol package. However, when I install it, there are 
some errors. and I don't kown how solve it.these errors are as follow:

first, when I make the arch.make file after I specify the loacation of 
BLACS, Scalapack, Blas and Lapack. there is an error: -zerouv and -OPT:Ofast 
can no be recognised by f95.

so, I delete them. then  make the arch.make file. it can compile many files. 
but an error come out when compile the siesta.F file. the errors occur at 
the line 736 and 737.

I enclose my siesta.F file, and hope that someone can check it for me. 
thanks very much!

the follow soft package I used :
the compiler is gfortran, MPICH package is MPICH-2.0. and siesta is 
siesta.1.3p.

Best regards
AQing Chen
physics and telecommunication engineering,
south china normal university,
email:caqhero at 126.com

----- Original Message ----- 
From: <smeagol-discuss-request at lists.tchpc.tcd.ie>
To: <smeagol-discuss at lists.tchpc.tcd.ie>
Sent: Tuesday, August 04, 2009 7:00 PM
Subject: Smeagol-discuss Digest, Vol 20, Issue 2


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> Today's Topics:
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>   1. Re: Gols leads of a CNT between two gold electrodes
>      (Garcia-Suarez, Victor)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 4 Aug 2009 11:45:24 +0100
> From: "Garcia-Suarez, Victor" <v.garcia-suarez at lancaster.ac.uk>
> Subject: Re: [Smeagol-discuss] Gols leads of a CNT between two gold
> electrodes
> To: "Reza Kalantari" <rkalantari at aut.ac.ir>,
> <smeagol-discuss at lists.tchpc.tcd.ie>
> Message-ID:
> <4F791AEA3320B046AE1CDAF84866FA260599D64D at exchange-be5.lancs.local>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Reza,
>
> The leads calculation should be periodic and include k-points along the z 
> direction (1 x 1 x n, if you haven't got k-points along x and y)to 
> simulate an infinite gold electrode. If you have Au(111) you should have 
> the following layers in the bulk and transport calculations:
>
> Bulk: ABC
> Transport: ABCAB-CNT-BCABC
>
> The first and last layers of the transport calculation should be bulk 
> layers. Of course you can include more layers in the middle to converge 
> the calculation if the screening in the electrodes is poor.
>
> The electrodes size along x and y should be at least big enough to avoid 
> overlaps between nanotubes along these directions, which you can calculate 
> taking into account the longest radii of the basis set.
>
> Victor
>
>
> -----Original Message-----
> From: smeagol-discuss-bounces at lists.tchpc.tcd.ie on behalf of Reza 
> Kalantari
> Sent: Tue 7/28/2009 16:58
> To: smeagol-discuss at lists.tchpc.tcd.ie
> Subject: [Smeagol-discuss] Gols leads of a CNT between two gold electrodes
>
>
> Dear All Smeagol users
>
> Hi,
> I am working on electronic transport in a CNT between two gold electrodes. 
> I should attach CNT to gold electrodes on crystal surface (111) as you can 
> see in the attached picture. The gold atoms in this picture is one period 
> of  my electrod which should be repeat in Z direction (Z direction is CNT 
> axis) and maybe in x and y directions but unfortunately I don't know that 
> the cross section of this electrod is enough or not?
> I have the coordinate positions of one period cell atoms (xyz file) but i 
> don't know what should be structure of input file for the leads. I think I 
> should input these corrdinates in AtomcCoordinatesAndAtomicSpecies block 
> then use kgrid_Monkhorst_pack (for example 1*1*n) to force system to be 
> semi-infinte. Is it correct?
> Would you please let me know what I shall do in this case? Thank you very 
> much for your attentions.
>
> Best Regards
> Reza Kalantari-Nezhad
> PhD. Student
> AmirKabir University of Technology
> Home: +98-21-77465193
> Mobile: +98-912-7633204
> Mobile: +98-935-2578543
>
>
>
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> End of Smeagol-discuss Digest, Vol 20, Issue 2
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