Messages

1

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

« on: September 14, 2023, 19:33 »

Are you coloring by value or by phase?

Thankyou for your reply Sir, we are trying to color it by value. It would be very helpful if you can suggest me how to modify the range of the color legend.

2

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!

3

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.

4

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