[Smeagol-discuss] gold contact error

[Tao K]

Dear Ivan,
> Dear Tao K,
>
>  First the second question: the Mulliken print statements are caused by
> a small bug in siesta. There is an option MullikenInSCF that if set to
> true causes the Mulliken population to be printed at each scf step. The
> option is read in on the mother node, but it is not broadcast to the
> other nodes when run in parallel, so that the value of the option is
> undefined on the other nodes. To remove this bug just add the line
> "call MPI_Bcast(muldeb,1,MPI_logical,0,MPI_Comm_World,MPIerror)" after
> the line
> "call MPI_Bcast(initdmaux,1,MPI_logical,0,MPI_Comm_World,MPIerror)" in
> siesta.F.
>
>   
Now, for the first question, it works well. But I still have to wait for
my results.
> For the question about the transmission: I went through your input files
> and they seem OK to me. Since the numbers for the transmission depend on
> the Fermi energy E_F, can you please write the value of E_F, and maybe
> send in the TRC calculated over a range of a few eV around E_F?
>   
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?

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.

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?

>  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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