31
General Questions and Answers / Re: construct Au electrode with 2 × 2 layers in x and y directions
« on: January 13, 2014, 12:59 »
Thank you for your guide.
You mean in the Builder, I should add a Gold structure(FCC) from the Database. Then Press the "send to" button in the lower righter corner of Builder and select the Script Generator.
In the Script Generator, add a New Calculator and a Optimize Geometry block to optimize the Gold structure.
In the New Calculater, the number of K-points is 3*3*50.
In the Optimize Geometry block, I remove the tick from the cell constraint in X,Y and Z direction, and the stress tolerance to 0.001eV/Å.
Then the script is send to the Job Manager.
I have done it as above. But the results of the structure show that there is no change at all.
And what should I do next? Repeat the optimized Gold structure in X,Y and Z direction? I am not sure. The attached picture shows the electrodes I want.
You mean in the Builder, I should add a Gold structure(FCC) from the Database. Then Press the "send to" button in the lower righter corner of Builder and select the Script Generator.
In the Script Generator, add a New Calculator and a Optimize Geometry block to optimize the Gold structure.
In the New Calculater, the number of K-points is 3*3*50.
In the Optimize Geometry block, I remove the tick from the cell constraint in X,Y and Z direction, and the stress tolerance to 0.001eV/Å.
Then the script is send to the Job Manager.
I have done it as above. But the results of the structure show that there is no change at all.
And what should I do next? Repeat the optimized Gold structure in X,Y and Z direction? I am not sure. The attached picture shows the electrodes I want.