QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: sergio on November 10, 2014, 13:37
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Hi,
I am trying to perform a calculation using dftb through the corresponding parameter halorg obtained in dftb.org website. It says halorg requires mio. Thus I have downloaded both halorg and mio folders and copied them under the ...\atkpython\share\tightbinding\dftb\ but in script generator I was not able to get the halorg under the Predefined Slater-Koster basis set.
Could you please write the possible reason of that?
Thanks,
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Edit: Ok, I figured it out.
You need to create a subdir "dftb" in "share/tightbinding", and in that place the dirs with the SKF files. These dirs should be called "mio" or "pbc" or "matsci" - these are the only supported directory names (for now).
If two sets "require" each other you probably should merge the directories first - I suggest you merge them into "mio".
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Hi Anders,
Thanks for your quick reply. Then, I think the common SK files in halorg and mio folders will not be matter during the merging.