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Questions and Answers / Re: Li+
« Last post by Petr Khomyakov on July 19, 2019, 15:07 »
I guess it is technically possible for any element of the Periodic Table, including Li atoms. The question is whether doped Li is representative for Li+ in the particular study of interest, which is not described in the original post.
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Questions and Answers / Re: Li+
« Last post by Anders Blom on July 19, 2019, 13:08 »
Petr, might it be possible to assign a compensation charge to the Li atom?
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The error message is misleading, although probably technically correct. Your real problem here is that you cannot use the Huckel method to optimize the geometry or compute elastic constants (there is no repulsive part of the potential), you have to use DFT for that.
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Questions and Answers / Re: electrode not perfect
« Last post by Anders Blom on July 19, 2019, 13:01 »
I guess you could use a periodic carbon nanotube for the electrodes - the cones should only be in the central region.
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Questions and Answers / Re: SET
« Last post by Anders Blom on July 19, 2019, 12:58 »
We used to have a tutorial on this, but it became terribly outdated and hasn't be modernized, due to very low interest in these kinds of simulations. You can see it in the Internet Archive at https://web.archive.org/web/20140409095525/http://www.quantumwise.com:80/documents/tutorials/latest/BenzeneSET/BenzeneSET.pdf. It is probably still possible to run it, although some specific scripts may need small updates, and certainly the GUI looks very different today.

For an example of the results, see https://arxiv.org/pdf/1006.0082.pdf
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Installation and License Questions / Re: connect to license server
« Last post by Anders Blom on July 19, 2019, 12:44 »
See https://docs.quantumwise.com/guides/installation_guide.html and scroll down to the very end of the page, where you can see the environment variable to define (SNPSLMD_LICENSE_FILE)
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Questions and Answers / Re: Submit Bug
« Last post by yeshizhuo on July 18, 2019, 15:51 »
My pleasure.
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Questions and Answers / Re: Submit Bug
« Last post by Petr Khomyakov on July 18, 2019, 13:15 »
Please could you send your description of the bug together with the python scripts (and related log files) you used for computing fat band structures in QATK-2018 and 2019  to quantumatk-support@synopsys.com? Thank you.
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Questions and Answers / intraband calculations in metals
« Last post by debjani on July 18, 2019, 08:35 »
Is there any way to incorporate the intraband Drude-like term in optical spectrum computation?  ATK does it via Kubo-Greenwood formula, where there should be one (-1/w^2) divergence at zero energy for real part of epsilon. I have tested it for all sorts of broadenings for simple metals like Au or Ag. However, the zero energy negative divergence is not produced. Can anybody help?
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Questions and Answers / Submit Bug
« Last post by yeshizhuo on July 18, 2019, 05:25 »
The  "projections=ProjectOnTags" produce a wrong result in DOS(PDOS, fatbandstructure) calculation.
 I set two different tags in my scripts. Then, I calculated their PDOS. I got obvious wrong results. The same the fatbandstructures are (see the attached figure). This error is believed to only occur in ATK 2019 (In addition, the other projections, such as "projections=ProjectOnElement" works well). Because when I test the same script in ATK 2018, I got the correct results.
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