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Author Topic: How to fix the broken bonds issue when importing a QuantumATK-generated file  (Read 707 times)

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Offline Shivam Das

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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.
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Offline Anders Blom

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Re: How to fix the broken bonds issue when importing a QuantumATK-generated file
« Reply #1 on: August 4, 2023, 19:53 »
Bonds are not real, they are just drawn for convenience, but are not used in the calculation anyway. Sometimes a bond might be "missing" because two atoms are a little bit farther apart than the threshold used to determine if they are to be considered "bonded", but it's just a visual effect, nothing else. You can change the threshold, albeit somewhat crudely, in Graphics Properties under Fuzz factor.
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