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General Questions and Answers / Re: How can I set a specific atom to an anion or a cation?
« on: December 28, 2023, 13:57 »
Is this feature available in Quantum Atk 2019 version?
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General Questions and Answers / Re: How to visualise the PDOS of passivated and adsorbed hydrogen atom in NRs?
« on: April 23, 2023, 20:47 »
Dear Dr. Anders and other experts,
Do you have any suggestion on this one?
Do you have any suggestion on this one?
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General Questions and Answers / Re: Symmetry in band structure calculation
« on: April 17, 2023, 09:37 »
You can check the Brillouin zones in the nanolab builder section whether G,M,K,G symmetry points exist or not.
If not, you can detect crystal symmetry and symmetrise the system.
If not, you can detect crystal symmetry and symmetrise the system.
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General Questions and Answers / Re: Plotting the Eigen state of a given structure
« on: April 15, 2023, 08:42 »
Dear Filipr,
What to do when we have a gas adsorbed on a periodic system?
How shall we perform the HOMO-LUMO calculation in such case?
What to do when we have a gas adsorbed on a periodic system?
How shall we perform the HOMO-LUMO calculation in such case?
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General Questions and Answers / Re: DFT calcualtions using LCAO
« on: April 11, 2023, 08:42 »
Did you take BSSE incorporating dispersion correction into consideration during the optimisation process?
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General Questions and Answers / How to visualise the PDOS of passivated and adsorbed hydrogen atom in NRs?
« on: April 8, 2023, 19:02 »
Dear Experts,
I am performing hydrogen molecules sensor calculation in a H-passivated nanoribbons system. When I'm running the PDOS calculation, the H-s orbital contribution for passivated and the adsorbed atoms cannot be distinguished in the PDOS plot as the output in given for cumulative H-s orbital.
I want to know the approach through which we can visualize the orbital contribution of passivated and adsorbed hydrogen atoms in the PDOS calculations.
Thanks in advance
I am performing hydrogen molecules sensor calculation in a H-passivated nanoribbons system. When I'm running the PDOS calculation, the H-s orbital contribution for passivated and the adsorbed atoms cannot be distinguished in the PDOS plot as the output in given for cumulative H-s orbital.
I want to know the approach through which we can visualize the orbital contribution of passivated and adsorbed hydrogen atoms in the PDOS calculations.
Thanks in advance
7
General Questions and Answers / Tight Tier 1
« on: December 27, 2022, 08:19 »
What are the underlying theory behind Tight Tier 1 and similar other Tight Tier basis sets?
I could not find it in the manual. Can anyone share a link to it?
I could not find it in the manual. Can anyone share a link to it?
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General Questions and Answers / Re: Atoms not visible in the builder
« on: June 2, 2022, 12:52 »
Job manager, lab floor and builder were open when this happened.
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General Questions and Answers / Re: Atoms not visible in the builder
« on: June 2, 2022, 12:50 »
Today, the issue arised when I dragged the optimised structure from lab floor to builder. Some other days, it occurs when some simulations are running for some long hours and when we try to use builders for structure building.
Dear kimp, are you a QuantumATK Staff?
Is it safe to share the license information and everything here in public??
Dear kimp, are you a QuantumATK Staff?
Is it safe to share the license information and everything here in public??
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General Questions and Answers / Atoms not visible in the builder
« on: June 2, 2022, 08:11 »
Dear ATK-Staff/developer,
The structures in the builder/viewer are not visible. The atoms are replaced by dots. These problem has been very frequent and to do anykind of analysis like elf, edd etc is impossible. To resolve the problem, we have to terminate the ongoing simulations and restart ATK. I have been facing the problem frequently. What is the solution fr such problems. I am using ATK-2019-12-sp1.
I hope these questions again doesn't remain unanswered just like the queries i have put forward many times after paying such an hefty amount for the software.
https://forum.quantumatk.com/index.php?topic=9663.0
https://forum.quantumatk.com/index.php?topic=9593.0
Regards
The structures in the builder/viewer are not visible. The atoms are replaced by dots. These problem has been very frequent and to do anykind of analysis like elf, edd etc is impossible. To resolve the problem, we have to terminate the ongoing simulations and restart ATK. I have been facing the problem frequently. What is the solution fr such problems. I am using ATK-2019-12-sp1.
I hope these questions again doesn't remain unanswered just like the queries i have put forward many times after paying such an hefty amount for the software.
https://forum.quantumatk.com/index.php?topic=9663.0
https://forum.quantumatk.com/index.php?topic=9593.0
Regards
11
General Questions and Answers / Script to convert electron density to charge density?
« on: May 26, 2022, 11:44 »
Dear experts,
Is there any way or script to convert the obtained electron density to charge density ?
The reason for bringing up this topic is to analyse the charge density difference between the adsorbate and the adsorbed molecules during the absorption process.
Is there any way or script to convert the obtained electron density to charge density ?
The reason for bringing up this topic is to analyse the charge density difference between the adsorbate and the adsorbed molecules during the absorption process.
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General Questions and Answers / Re: Band, dos and pdos doesn't match
« on: May 13, 2022, 06:46 »
Any suggestions?
I cannot share my python scripts directly here at the forum as it is my ongoing work.
I cannot share my python scripts directly here at the forum as it is my ongoing work.
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General Questions and Answers / Band, dos and pdos doesn't match
« on: May 11, 2022, 09:38 »
Dear experts,
I am currently working on nanoribbons and faced some difficulty in understanding the mismatch in the band and the pdos plots. I have used a very dense k-point(1x1x100) for the calculations and the structures are also well converged(0.01ev/angs). For the pristine system the pdos, dos, and band-structure match well but when I run the calculations fr the doped system, the contribution from the doped element's orbital is missing from the pdos. I have run the calculation using Semi-empirical, DFT-LCAO with different functional too, but the error still persists. If anyone from the forum can assist me in resolving the problem would be highly appreciated. I have attached the file.
The 3-band lines observed between 2 and -1.7 are contributed by the dopant and the same is missing from the PDOS as well as the DOS(i haven't attached the dos here).
I am currently working on nanoribbons and faced some difficulty in understanding the mismatch in the band and the pdos plots. I have used a very dense k-point(1x1x100) for the calculations and the structures are also well converged(0.01ev/angs). For the pristine system the pdos, dos, and band-structure match well but when I run the calculations fr the doped system, the contribution from the doped element's orbital is missing from the pdos. I have run the calculation using Semi-empirical, DFT-LCAO with different functional too, but the error still persists. If anyone from the forum can assist me in resolving the problem would be highly appreciated. I have attached the file.
The 3-band lines observed between 2 and -1.7 are contributed by the dopant and the same is missing from the PDOS as well as the DOS(i haven't attached the dos here).
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General Questions and Answers / Re: Barder charge analysis
« on: May 6, 2022, 08:11 »
Thank you Subha for raising this topic. Thanks to Filipr and Tue for assiting us.
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General Questions and Answers / Re: Barder charge analysis
« on: May 5, 2022, 07:44 »
Does that mean Bader Charge analysis is not possible in previous version of ATK(2019.12)?
There is a tool for bader analysis calculation on the lab floor. What is the use of the bader analysis tool in that case?
Or is there any alternative for bader charge calculations for our ATK version i.e ATK(2019.12)?
There is a tool for bader analysis calculation on the lab floor. What is the use of the bader analysis tool in that case?
Or is there any alternative for bader charge calculations for our ATK version i.e ATK(2019.12)?
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