[Smeagol-discuss] gold contact error

[Tao K]

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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