Topics

1

General Questions and Answers / How to bring up a suitable ESDP or MEP plot with color variation in Quantum ATK?

« on: July 5, 2023, 20:06 »

Hello Everyone,
I have tried to plot the ‘Electro static difference potential’ (ESDP) of a gas molecule over a sensing surface in the Quantum ATK platform, but I was unable to adjust the below legendary color range (-29 to 4.7), and the plot is monotonic. No color variation was observed, however, it’s obvious to be so in the ESDP plot.
I have tried to change the iso-value option, but it wasn't as beneficial. Could someone kindly advise on modifying the iso-value range in the Quantum ATK platform to obtain a suitable ESDP or MEP plot with color variation?
Thanks in advance!

2

General Questions and Answers / How to fix the broken bonds issue when importing a QuantumATK-generated file

« on: July 1, 2023, 16:55 »

Hello,
I have one query related to the DFT study. For the DFT analysis of a structure, I am using Quantum ATK tool Version 2019.03, but when I try to open some .cube or .cif files with GaussView or Vesta software tools (which are generated from Quantum ATK), I discover a few broken bonds into the structure which was not originally present at the ATK platform.
I have attempted to alter the lattice parameters in Quantum ATK and repeat the process but the same things happen. It will be helpful if anyone suggests what happens during such a transformation of Files from Quantum ATK to GaussView or Vesta.
Please suggest.

3

General Questions and Answers / Plotting the Eigen state of a given structure

« on: April 4, 2023, 17:38 »

Dear Admin /Anyone,
I am using ATK 2019.03, for computing the eigenstate of a given structure, these are some questions I have regarding computation.
1) What should I put in the "Quantum number" attribute?
2) Do I have to check every option in the "Projection Selector"?
3) What should I include under the "Atom indices" attribute?
4) Do I have to check every orbital (s, p, d, f)?
Kindly help
check the attachment below