Band Structure Calculation of Germanium with GGA+U /LDA+U

[dibakariitm]

Hi,

I am trying to calculate band structure of Germanium with GGA+U with Hubbard parameter U for P and D orbitals (Up=-3.7 & Ud=-0.5) as given in the paper

"The effects of uniaxial and biaxial strain on the electronic structure of germanium"  http://www.sciencedirect.com/science/article/pii/S0927025615006709

I am using HGH pseudopotential with GGA.PBE Tier 4 basis set  as suggested by Umberto in this post  http://quantumwise.com/forum/index.php?topic=3202.0.

But the simulation doesn't converge after 100 steps to the required Tolerance.  Do I need to increase the Density Mesh Cutoff to some higher value  from current value of 75 Hatree.  Will that help.

Also I am using ATK 2015.1 so I don't have SG15 pseudopotential which was introduced  in ATK 2016.  So I am not able to use PseudoPotential Projector Shift (PPS) method as suggested by  Jess here

http://quantumwise.com/forum/index.php?topic=4275.0


Any suggestions will be greatly appreciated. I am attaching the script .

Thanks.