QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sergio on November 10, 2014, 13:37

Title: DFTB, halorg and mio problem
Post by: sergio on November 10, 2014, 13:37

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,

Title: Re: DFTB, halorg and mio problem
Post by: Anders Blom on November 10, 2014, 15:13

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".

Title: Re: DFTB, halorg and mio problem
Post by: sergio on November 11, 2014, 06:41

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.