The error about repeating previous PRL result.

[kstokbro]

We are working on trying to find a pseudopotential and basis for you, but it might be a little delayed since we are also busy finalizing the release.

[postnikov]

We are working on trying to find a pseudopotential and basis for you, but it might be a little delayed since we are also busy finalizing the release.

No problem!

Thank all of you for your work!

[kstokbro]

please find attached a gga semicore pseudopotentials for Vanadium
it is from M. Krack, see Theor. Chem. Acc. 114, 145 (2005) and converted to the upf format. There is also an example of how to setup the basis set.

The inclusion of semicore  states gives a large difference for the gga calculations for the present system. As you can see in the attached
the momen on V is 1.25, and the total moment of the molecule is  0.99.

We plan to include all the pseudo potentials from the above paper in the final release of ATK11.8, i.e. an additional set of  semi-core and only valence pseudo potentials for LDA and GGA.

[postnikov]

please find attached a gga semicore pseudopotentials for Vanadium
it is from M. Krack, see Theor. Chem. Acc. 114, 145 (2005) and converted to the upf format. There is also an example of how to setup the basis set.

The inclusion of semicore  states gives a large difference for the gga calculations for the present system. As you can see in the attached
the momen on V is 1.25, and the total moment of the molecule is  0.99.

We plan to include all the pseudo potentials from the above paper in the final release of ATK11.8, i.e. an additional set of  semi-core and only valence pseudo potentials for LDA and GGA.

Thank all of you for your hard work!

[postnikov]

please find attached a gga semicore pseudopotentials for Vanadium
it is from M. Krack, see Theor. Chem. Acc. 114, 145 (2005) and converted to the upf format. There is also an example of how to setup the basis set.

The inclusion of semicore  states gives a large difference for the gga calculations for the present system. As you can see in the attached
the momen on V is 1.25, and the total moment of the molecule is  0.99.

We plan to include all the pseudo potentials from the above paper in the final release of ATK11.8, i.e. an additional set of  semi-core and only valence pseudo potentials for LDA and GGA.

kstokbro, thank you for your work very much.
However, in our group the used atk version is 2008.10, so could you provide me the corresponding basis for the atk 2008.10?
Thank again!

[kstokbro]

ATK2008.10 is no longer supported, and I strongly recommend upgrading to the latest version.
The latest version is better in all respects, accuracy, convergence, ease of user, number of features.

You can get a free trial version of the latest version and test it for 30 days and upgrade by paying a maintainance fee.

I see that I attached wrong input and output files, please find the correct below.

[Anders Blom]

I have turned this discussion into a mini-tutorial, showing how to reproduce the results from the article with ATK 11.8: http://quantumwise.com/publications/tutorials/mini-tutorials/141.