[Smeagol-discuss] gold contact error

[Ivan Rungger]

Dear Tao,
> As far as I understood, the Fermi level is wrote in the bulk*.DAT files.
> When we did the transmission calculation, the smeagol would read it from
> the bulk*.DAT automatically.  Should I write it the transmission
> calculation again?
The energy scale in the .TRC file is not rescaled by E_F, i.e. the Fermi
energy is not at 0. Maybe you can send in the .TRC file you obtain so
that I can have a look at it, but in order to analyze the data the value
of E_F is needed to rescale the energy axis.
> I doubt the wrong transmission coefficiency due to the wrong values of
> the EnergyLowestBound or HartreeLeadsBottom. I do not know how to
> define  EnergyLowestBound, so I set it to -8.0Ry.
Should be OK.
>
> As for the HartreeLeadsBottom, I plotted the Au-VH_AV.DAT and got the
> Hartree averge potential. But the first number of the first column in
> the file is not Z=0, but is Z=0.103. Could you give me some advice about
> how to set Z=0 in the file?
There is just one line to change in the Potential_f90.f file, here I
send you an updated version where this line is changed.

Cheers,

 Ivan
>
>>  Ivan
>>
>>
>> Tao K wrote:
>>  
>>> Dear all,
>>>
>>> I want to repeat the transmission calculation for the gold contact (Fig
>>> 5 in PRB 73, 085414, 2006).  The transmission coefficient what I have
>>> got is very small, such as:
>>>
>>>             E (Ry)                        Tran                      
>>> Tran
>>>   -0.3000000D+00   0.2380674D-03      0.2380674D-03       53
>>>   -0.2941748D+00   0.2149487D-03      0.2149487D-03       49
>>>   -0.2883495D+00   0.2688537D-03      0.2688537D-03       49
>>>   -0.2825243D+00   0.7296415D-03      0.7296415D-03       57
>>>   -0.2766990D+00   0.3890249D-02      0.3890249D-02       57
>>>   -0.2708738D+00   0.9409617D-03      0.9409617D-03       57
>>>
>>> Moreover, in my output file, I found a strange problem. When I ran the
>>> program in parallel, for each step, I got:
>>>
>>> siesta: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)   dDmax  Ef(eV)
>>> siesta:    1  -307340.2957  -307047.3737  -307047.3737  0.5539  0.0000
>>> timer: Routine,Calls,Time,% = IterSCF        1  354969.421  99.54
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations before mixing
>>> siesta: Mulliken populations after mixing
>>> siesta: Mulliken populations after mixing
>>> siesta: Mulliken populations after mixing
>>> Siesta: Mulliken populations after mixing
>>> siesta: Mulliken populations after mixing
>>> siesta: Mulliken populations after mixing
>>> siesta: Mulliken populations after mixing
>>> siesta:    2  -315860.2739  -306903.7767  -306903.7767  1.9262  0.0000
>>> ... ...
>>>
>>> However, when I ran the same input file in sequential, I did not find
>>> this problem.
>>>
>>> I think many of us have repeated this calculation already, any
>>> suggestion would be appreciated. Thanks in advance!
>>>
>>> Best wishes,
>>> Kun Tao
>>>
>>>
>>>     
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>>   
>
>
>
>


-- 
=================================================
Ivan Rungger,

School of Physics,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-6088454  
Email: runggeri at tcd.ie

=================================================

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