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General Questions and Answers / Re: How build an asymmetric molecular junction??
« on: March 3, 2016, 09:54 »
Thanks a lot!
It is an easier way to do that!!
It is an easier way to do that!!
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General Questions and Answers / How build an asymmetric molecular junction??
« on: March 2, 2016, 14:25 »The “mini-tutorial on how to build a 3x3 gold [111] system” shows how inserts a second gold surface by means of the “Coordinate Tools>Mirror”, and you get a junction configuration like:
[ABC]ABCA-Molecule-ACBA[CBA].
In my case, to avoid any stacking faults, I would like to build a junction with an asymmetric configuration instead of a mirror one, like:
[ABC]ABC-Molecule-ABC[ABC]
Are there any easy way to build it like in the tutorial?, or I need to build the two electrodes independently, and then to use the “Builders>Interface” tool to that.
Thanks
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General Questions and Answers / Re: Two Probe calculation converge trivially
« on: March 2, 2016, 10:36 »
Do not worry!!!
The problem with the trivial convergence in ATK is exasperating!
I am going to use the new version soon, I have some questions about the building a molecular junction in this new version. Can I ask about that in this forum??
Thank you!!
The problem with the trivial convergence in ATK is exasperating!
I am going to use the new version soon, I have some questions about the building a molecular junction in this new version. Can I ask about that in this forum??
Thank you!!
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General Questions and Answers / Re: Two Probe calculation converge trivially
« on: March 2, 2016, 10:22 »
Thank you very much!!
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General Questions and Answers / Two Probe calculation converge trivially
« on: March 1, 2016, 17:48 »
I am carrying out an electron density calculation using the atk code (2008.10 version).
I began with 3 and 4 layers of Au in each side. I have increased the size of K-point grid from(5,5,50)to (7,7,50), the value of mesh cut-off (from 180 to 300 Ry.), the number of screening layers ( 5 in each side). I have played with the contour integration parameters (increasing the integral lower bound (from 3 to 5 and 7 Ry) and the Circle Points (from 30 to 50 point). I also have reduced the Diagonal Mixing Parameter to 0.05…unsuccessfully!! I have kept the temperature at 300k. With all possible combination of parameters, the charge in the TwoProbe calculation still is zero.
Can someone help me??
I have attached one of the tests.
Thanks
I began with 3 and 4 layers of Au in each side. I have increased the size of K-point grid from(5,5,50)to (7,7,50), the value of mesh cut-off (from 180 to 300 Ry.), the number of screening layers ( 5 in each side). I have played with the contour integration parameters (increasing the integral lower bound (from 3 to 5 and 7 Ry) and the Circle Points (from 30 to 50 point). I also have reduced the Diagonal Mixing Parameter to 0.05…unsuccessfully!! I have kept the temperature at 300k. With all possible combination of parameters, the charge in the TwoProbe calculation still is zero.
Can someone help me??
I have attached one of the tests.
Thanks
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