121
General Questions and Answers / Re: Question about the bond length of metel single atom line.
« on: January 12, 2010, 10:42 »
Thank Nordland again. 
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122
General Questions and Answers / Re: Question about the bond length of metel single atom line.
« on: January 12, 2010, 09:47 »
thanks for Nordland's reply,
I know what is wrong with my question,
but first, as for Nordland said, the script I posted is cu-line, when you test different element, you should chang the script a little. For Au lattice constant 2.59A, it's no problem, because I use Au-line, when I doing this. As for KPoint, 3 3 100 is ok, just take a little more time, and the mesh cutoff 150Ry and 100Ry, a little differences for the result.
Au, 2.886A is the nearst-neighbor atom distance in the the [110] direction of bulk Gold and it appears in some papers, as for PRB 69,125409(2004), PRB 67,193104 (2003) did. The authors choose 2.886 as the distance of the Au atom line in TwoProbe configuration. Au, 2.589, as you get by the script, it seems like that people don't like to use optmized bond length of Au atom line to build structure.
Question is which one I should take, 2.88 or 2.59 ?
Looking forward to your reply.
I know what is wrong with my question,
but first, as for Nordland said, the script I posted is cu-line, when you test different element, you should chang the script a little. For Au lattice constant 2.59A, it's no problem, because I use Au-line, when I doing this. As for KPoint, 3 3 100 is ok, just take a little more time, and the mesh cutoff 150Ry and 100Ry, a little differences for the result.
Au, 2.886A is the nearst-neighbor atom distance in the the [110] direction of bulk Gold and it appears in some papers, as for PRB 69,125409(2004), PRB 67,193104 (2003) did. The authors choose 2.886 as the distance of the Au atom line in TwoProbe configuration. Au, 2.589, as you get by the script, it seems like that people don't like to use optmized bond length of Au atom line to build structure.
Question is which one I should take, 2.88 or 2.59 ?
Looking forward to your reply.
123
General Questions and Answers / Re: Question about the bond length of metel single atom line.
« on: January 12, 2010, 07:49 »
By the way, I did the test about Al. and found that the lattice constant is 2.39A, the same as the example of the ATK hand book said, so, I don't think the calculate parameters is wrong.
What's more, the I_V characteristics is sensitive to lattice constant, so I doubt that I can trust the lattce constant got by ATK or not.
What's more, the I_V characteristics is sensitive to lattice constant, so I doubt that I can trust the lattce constant got by ATK or not.
124
General Questions and Answers / Re: Question about the bond length of metel single atom line.
« on: January 12, 2010, 07:45 »
Thank you.
I did the test, found that the Energy is not very sensitive to the parameters you said, so I still confused.
If it is convenient, could you do one or two test ? Thank you so much.
I did the test, found that the Energy is not very sensitive to the parameters you said, so I still confused.
If it is convenient, could you do one or two test ? Thank you so much.
125
General Questions and Answers / Question about the bond length of metel single atom line.
« on: January 12, 2010, 02:09 »
Dr Sir,
I use ATK to find the relationship between Energy and bond length of single atom line, the script as below said. As for the Au single atom line, we get the bond lenght is about 2.589 A, but the tutorial said the bond length is 2.886A. So, I confused. Could you give me some suggestion ? Thank you.
I use ATK to find the relationship between Energy and bond length of single atom line, the script as below said. As for the Au single atom line, we get the bond lenght is about 2.589 A, but the tutorial said the bond length is 2.886A. So, I confused. Could you give me some suggestion ? Thank you.
126
General Questions and Answers / Could ATK calculate the "bond population" ?
« on: January 11, 2010, 09:01 »
Dear Sir,
ATK could calculate the mulli-population on atoms,
I wonder it could calculate the "bond population " or not ?
or can we use the atom-population to do something about the "bond population" ?
Thank you.
ATK could calculate the mulli-population on atoms,
I wonder it could calculate the "bond population " or not ?
or can we use the atom-population to do something about the "bond population" ?
Thank you.
127
General Questions and Answers / Re: Graphene-TwoProbe system
« on: December 22, 2009, 16:32 »
Dear
It seems that you are not satisfied with the pure 2D graphene in the electrodes. What is your seggestion about setting electrodes for graphene if I want to do this job in ATK 2008 ?
In ATK-SE manule, eamples about big system is little, hopping to see more .
It seems that you are not satisfied with the pure 2D graphene in the electrodes. What is your seggestion about setting electrodes for graphene if I want to do this job in ATK 2008 ?
In ATK-SE manule, eamples about big system is little, hopping to see more .
128
General Questions and Answers / Re: What's the difference about different electrode element ?
« on: December 22, 2009, 16:23 »
Dear Sir 
129
General Questions and Answers / How to set electrodes for “big ” center ?
« on: December 22, 2009, 16:23 »
Dr Sir,
I have read a short introduction about ATK2008 in Chinese. In this introduction an example is abtout the DOS of ZnO “big” nanowire ( more than 200 atoms ) calculated by ATK.
My question is If this DOS is calculated in the form of TwoProbe calculation, how to set the electrodes for the big nanowire ? build a bigger electrode , or set “ part of the wire” as the electrodd like the Ａｌ wire did in the manule of ATK2008.
Thank you.
I have read a short introduction about ATK2008 in Chinese. In this introduction an example is abtout the DOS of ZnO “big” nanowire ( more than 200 atoms ) calculated by ATK.
My question is If this DOS is calculated in the form of TwoProbe calculation, how to set the electrodes for the big nanowire ? build a bigger electrode , or set “ part of the wire” as the electrodd like the Ａｌ wire did in the manule of ATK2008.
Thank you.
130
General Questions and Answers / What's the difference about different electrode element ?
« on: December 22, 2009, 16:02 »
Dear Sr,
I want to get the I-V of Cu nanowire, my question is I should set the Cu or Au as the electrodes ? Au electrodes were mentioned in some articals, but Cu is not. What is the difference ?
I want to get the I-V of Cu nanowire, my question is I should set the Cu or Au as the electrodes ? Au electrodes were mentioned in some articals, but Cu is not. What is the difference ?
131
General Questions and Answers / Re: How can I execute a serial of *.py files by one controlling script?
« on: December 22, 2009, 03:42 »
I guess your question is concer about a serial of geometry optmizes or properties calculations . We often use for loop to deal with it. Examples you can see on the hand book of ATK.2008, the "geo of water" and the "trans propertes calculation about the lih2li sys ".
132
General Questions and Answers / Why the AtomicForce is bigger than the opt setting ?
« on: December 13, 2009, 12:57 »
Dear Sr,
We want to get the AtomicForce of a single atom wire like below. Frist, opt this model ( constraint all the atoms except the center atom line ) with the setting: 0.05eV/A, success, and get the opt.vnl and opt.nc. Then , we calculate the AtomicForce using the configuration in opt.vnl, but get the AtomicForce is bigger (some atoms in the line is 1.223*e-2Ry/B=0.3eV/A ) than the setting value. we restore the opt.nc file to calculate the AtomicForce, get the similar result. But testing the lih2li, get the right answer.
Why this happens ?
We want to get the AtomicForce of a single atom wire like below. Frist, opt this model ( constraint all the atoms except the center atom line ) with the setting: 0.05eV/A, success, and get the opt.vnl and opt.nc. Then , we calculate the AtomicForce using the configuration in opt.vnl, but get the AtomicForce is bigger (some atoms in the line is 1.223*e-2Ry/B=0.3eV/A ) than the setting value. we restore the opt.nc file to calculate the AtomicForce, get the similar result. But testing the lih2li, get the right answer.
Why this happens ?
133
General Questions and Answers / A question about one picture in the tutorial
« on: December 3, 2009, 02:10 »
Dear Sir, in the tutorial I noticed one picture as blow. My question is how long the atomic wire is ? 4 or 6atoms ?
We can see some part of this model was built like a pyramid,
so the top atom of the pyramid belongs to the "wire" or "surface atoms" ?
this question concerns about Setting the geo_const during opt.
Thank you.
FangYong. Dec.3
We can see some part of this model was built like a pyramid,
so the top atom of the pyramid belongs to the "wire" or "surface atoms" ?
this question concerns about Setting the geo_const during opt.
Thank you.
FangYong. Dec.3
134
Scripts, Tutorials and Applications / Atomic_Force and I-V of a big metal "nanowire"
« on: November 28, 2009, 13:58 »
Dear, I have a similar question :
We want to get the Atomic_Force and I-V of a big metal "nanowire" ,for example the Cu （3*2*11） --- like the attach _1A. My questrion is : Can ATK.SE could deal with this situation ?
If so, which kind of electrod I should use ? Setting part of the 'wire' as the electrode, like the attach_1B or attch_2, or setting some other electrode, like Au(6*6) or attach_1C ?
thank you.
We want to get the Atomic_Force and I-V of a big metal "nanowire" ,for example the Cu （3*2*11） --- like the attach _1A. My questrion is : Can ATK.SE could deal with this situation ?
If so, which kind of electrod I should use ? Setting part of the 'wire' as the electrode, like the attach_1B or attch_2, or setting some other electrode, like Au(6*6) or attach_1C ?
thank you.
135
Future Releases / Re: Could ATK compute the material's property and transport under magnetic field?
« on: November 28, 2009, 12:54 »
Dear Zdhlover,
I am interested in material's transport propertise, could any software can do such a job?
I am interested in material's transport propertise, could any software can do such a job?