QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on March 28, 2015, 19:40

Title: Tellurium MGGA.TB09LDA basis set
Post by: ramkrishna on March 28, 2015, 19:40

I think, the implemented tellurium MGGA.TB09LDA basis set is not a correct one . What I can remember that Te LDA basis set was wrong in 11.2, and may be this MGGA.TB09LDA is still not updated.  Please check that once.

Thanks
Ramkrishna

Title: Re: Tellurium MGGA.TB09LDA basis set
Post by: kstokbro on April 1, 2015, 10:56

Thanks for noting this, we will look into it

Title: Re: Tellurium MGGA.TB09LDA basis set
Post by: Carsten on May 26, 2015, 09:31

Hi,
the default basis set for Te is indeed faulty. As a temporary solution, use the OpenMX pseudopotential and basis set. Both can be set up in the Script Generator in VNL. Get back to us if you experience any problems or if more questions arise.

Thanks again for your notification