Recent Posts

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1
Questions and Answers / vacuum
« Last post by manishk19 on Today at 19:10 »
Sir,
please tell me how to introduce vaccum to avoid artificial inter-ribbon interactions in nanoribbon.
2
Questions and Answers / Re: Total dipole moment
« Last post by berna on Today at 02:14 »
I run this script but gave an error like this:

"TypeError: 'PhysicalQuantity' object is not callable"

How can I solve the error?
3
Questions and Answers / K-Points and Repetitions
« Last post by berna on Yesterday at 01:24 »
Hi. I am investigating different shapes of nanosheets like 3,5,7 times in B and 3,5,7 times in C directions.
I know this knowledge from siesta lessons:
"Since for unit cells of different shapes it is not possible to choose exactly
the same k-point sampling, a usual strategy is to try and maintain the
same density of k-points
".
Then I used same density of k points instead of k-point samplings for all structures. Now I concern about repetitions of nanosheet plugin. Am I free for choosing chiral vectors at nanosheet plugin?
4
Questions and Answers / Re: mobility
« Last post by berna on February 16, 2018, 20:59 »
Hi.
https://docs.quantumwise.com/manuals/technicalnotes/occupation_methods/occupation_methods.html#occupation-methods
According to that tutorial Methfessel-Paxton smearing is used for metals. But in mobility tutorial, this method was used for graphene. Why?
Could we use Fermi-Dirac smearing to calculate mobility?

My another is about repetition of vacancy defect structures.  The repetition of a nanosheet created 3 times in B direction and 5 times in C direction is 1, 3, 5. But if there is a vacancy in the structure, what should be the new repetition?
5
Dear Shivani,
thanks for uploading the files. I would really like to help you here, but the NC files seem somehow corrupted:

> nlread('gatescan0.nc')
> NLIOError: Error: gatescan0.nc is not a valid NetCDF 3 file

6
Questions and Answers / Structure in polyhedron graph
« Last post by Inaoton on February 16, 2018, 13:08 »
hello,
      How can i make and  visualize a structure in polyhedron graph?
      An example is attached.
7
I tried running it, and I got an error message showing that the job ran out of memory. In order to get an estimate of how much memory is needed per process, you can use the tools I mentioned above.
8
Questions and Answers / Re: How much memory will it require to run the script?
« Last post by Steven on February 15, 2018, 12:13 »
Yes it hung up and didn't give any error.
9
You can use the memory usage function to get a rough idea: https://docs.quantumwise.com/manuals/Types/MemoryUsage/MemoryUsage.html
This is also available in the lower left corner of the Script Generator when setting up the script.

Other than that, the best way is to let it run and see how much memory the process uses.

However, I note that it is PW calculation with a bandstructure. With the beta version of the PW calculator in the 2017 version of ATK, a bandstructure can take some time, so when you say stop, do you mean that it seems to hang, or throws an error and exits?
10
Questions and Answers / How much memory will it require to run the script?
« Last post by Steven on February 15, 2018, 07:07 »

           I am trying to run a script. How much memory will it require? The calculation unfortunately stops in the middle.
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