QuantumATK Forum
QuantumATK => Scripts, Tutorials and Applications => Topic started by: Sabrina on November 27, 2010, 03:17
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Hi
I have calculated potential about the Li_H2 chain, but I can not get the reasonable result. The potential abrupt changed at the right electrode edge. This puzzle me several weeks, what problem happened?
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You probably just made a small mistake. But since you don't share any details, like the scripts you are running, it's impossible to figure out.
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You probably just made a small mistake. But since you don't share any details, like the scripts you are running, it's impossible to figure out.
There are my scripts. :D
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Have a look at your coordinates, it seems they have been shifted slightly (weird decimals), so you don't have a nice periodicity close to the right electrode. This introduces a scattering center, causing the voltage to drop, precisely as you obtain. The coordinates should also be ordered in Z, while yours are ordered quite randomly...
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Have a look at your coordinates, it seems they have been shifted slightly (weird decimals), so you don't have a nice periodicity close to the right electrode. This introduces a scattering center, causing the voltage to drop, precisely as you obtain. The coordinates should also be ordered in Z, while yours are ordered quite randomly...
I have rewrited the script in according to the manu, but I still get the same result as before .
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This is very different from your first post, and with ATK 2008.10, that's as good as it gets.
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This is very different from your first post, and with ATK 2008.10, that's as good as it gets.
Thank you for your reply.
I add
electrode_voltages = (-0.05,0.05)*Volt in script.
I am puzzled that there ocurred the voltage drop in the two electrodes. Dosen't voltage gently changed in both electrodes?