[Smeagol-discuss] Get excess charge in calculating transport

[Yo Yosida]

Dear all,

 

I calculated electrical transport with using smeagol, and I have some questions:

 

        1. I plotted Hartree potential but the position of atoms in ".VH.dat" file. is not exactly matched to position of input file.

          Here, I cut some value, and minima value is -6.04254675 at 0.749 A.

             0.125         -2.76564980         -2.76564980
             0.250         -3.22005486         -3.22005486
             0.374         -4.10838985         -4.10838985
             0.499         -5.15046215         -5.15046215
             0.624         -5.91348267         -5.91348267
             0.749         -6.04254675         -6.04254675
             0.874         -5.47675657         -5.47675657


        But my input file of lead calculation is:

   

             2.725487        -0.263078       0.706532        1
             4.129771        -0.481403       0.706862        1
             6.355842        1.109917        0.706955        1
             1.05657 1.918837        0.707839        1
             6.517771        2.533576        0.708485        1
             1.301313        3.324793        0.709705        1
             4.952666        4.794172        0.710782        1
             3.535386        4.915221        0.711375        1
             6.369938        3.232784        1.957838        1
             5.991128        0.471383        1.95892 1

  

   So, I set HartreesLeadLeft  0.706532 A  and HartreeLeadsBottom -6.04254675. Is it true because it's not exactly match for atomic position. 

 

         2 When calculating transmission coefficient, it's converged, but I have excess charge. In tutorial you have explained about losing of charge. 

 

Could  you please suggest me for getting excess charge? Probably it's due to matching of potential, but I don't know which value I should use?

 

negf:      1  561.56147    0.00000    0.00190 Ry
negf:      2  565.94141    0.00000    0.00190 Ry
negf:      3  563.57166    0.00000    0.00190 Ry
negf:      4  564.81056    0.00000    0.00190 Ry
negf:      2  565.94141    0.00000    0.00190 Ry
negf:      5  565.20682    0.00000    0.00190 Ry
negf:      3  563.57166    0.00000    0.00190 Ry
negf:      6  565.92848    0.00000    0.00190 Ry
negf:      4  564.81056    0.00000    0.00190 Ry
negf:      7  566.60723    0.00000    0.00190 Ry
negf:      8  566.54834    0.00000    0.00190 Ry
negf:      5  565.20682    0.00000    0.00190 Ry
negf:      9  564.85081    0.00000    0.00190 Ry
negf:     10  565.59496    0.00000    0.00190 Ry
negf:      6  565.92848    0.00000    0.00190 Ry
negf:     11  565.72296    0.00000    0.00190 Ry
negf:      7  566.60724    0.00000    0.00190 Ry
negf:     12  565.43617    0.00000    0.00190 Ry
negf:      8  566.54834    0.00000    0.00190 Ry
negf:     13  565.40356    0.00000    0.00190 Ry
negf:     14  565.44246    0.00000    0.00190 Ry
negf:      9  564.85082    0.00000    0.00190 Ry
negf:     15  565.44289    0.00000    0.00190 Ry
negf:     16  565.43782    0.00000    0.00190 Ry
negf:     17  565.44228    0.00000    0.00190 Ry
negf:     18  565.44183    0.00000    0.00190 Ry
negf:     19  565.43878    0.00000    0.00190 Ry
negf:     20  565.43718    0.00000    0.00190 Ry
negf:     21  565.43824    0.00000    0.00190 Ry
negf:     22  565.43738    0.00000    0.00190 Ry
negf:     23  565.43646    0.00000    0.00190 Ry
negf:     24  565.43637    0.00000    0.00190 Ry
negf:     25  565.43625    0.00000    0.00190 Ry
negf:     26  565.43631    0.00000    0.00190 Ry
negf:     27  565.43633    0.00000    0.00190 Ry
negf:     28  565.43628    0.00000    0.00190 Ry
negf:     29  565.43628    0.00000    0.00190 Ry
negf:     30  565.43623    0.00000    0.00190 Ry
negf:     31  565.43621    0.00000    0.00190 Ry
negf:     32  565.43621    0.00000    0.00190 Ry
negf:     33  565.43622    0.00000    0.00190 Ry
negf:     34  565.43621    0.00000    0.00190 Ry
negf:     35  565.43620    0.00000    0.00190 Ry
negf:     36  565.43620    0.00000    0.00190 Ry
negf:      1  565.43620    0.00000    0.00190 Ry
negf:      2  565.43621    0.00000    0.00190 Ry


Thank you very much.

Best regards,

 

Yosida


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