Author Topic: input file work for 4*4 (111) gold surface but not for 5*5 (111) gold surface  (Read 2685 times)

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Offline anjana

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I am trying to calculate the IV curve for the following system. This works  fine when I use 3*3 gold atoms layers(electrodes) but not with 5*5 gold atoms layers. What might be the problem. The simulation keep running but there is no updates...is it the problem with the K point. I used 1,1,10 k points for both the system,. It works for 3*3 but not for 5*5.
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Offline Anders Blom

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If the only indication of "not working" is that it takes much longer time then - well, that's to be expected, it's a much larger simulation.