[Pw_forum] Query on Double numerical atomic orbitals

Ajit Vallabhaneni avallabh at purdue.edu
Thu Jan 9 05:23:43 CET 2014


Dear QE users,

          I am new to QE and am trying to do some calculations on GNRs. In the literature i reviewed, it was mentioned that "double numerical atomic orbitals along with polarisation functions" were used as a basis for the tens of atoms in the unitcell. From the little i understood, the double radial functions lead to better accuracy and convergence. I was wondering if it is implemented by default in QE or not. Please let me know.


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Thank You
Ajit 



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