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                                            ayakon

Extend the semi-empirical DFT vdW implementations

I took the DFT-D2 value from "J. Phys.: Condens. Matter2011,23, 395001". This is not by Prof. Grimme himself but cited as "Grimme S 2010 private communication", and many papers cite...

Implement band density/STM post-processing with MSSF

When PDOS with MSSFs was implemented, the band density and STM with MSSFs were also implemented in the f-pDOS-MSSFs branch. The f-pDOS-MSSFs branch was merged to the develop branch and...

Add check for energy range in pDOS being compatible with bands written out

I have encountered several problems related to this, too. To make the ranges given in Conquest_input and actually set in the process clear, I would like to modify the output,...