Messages

1

General Questions and Answers / Re: Bader charge analysis

« on: April 25, 2017, 16:39 »

Dear Daniele,

Thank you very much for your fast answer. By which mean would you like me to send you an example of calculations results (I have a 372 Mo zip file to provide you)?

Best wishes,

Benoit

2

General Questions and Answers / Bader charge analysis

« on: April 25, 2017, 10:51 »

Dear All,

I use the bader charge analysis tool in Virtual Nanolab to analyze VASP calculations. Would you know what version of the bader software is implemented in VNL ?
When using the bader software directly (version 0.95 11/17/15, as technical issues prevented me from using the version 1.00 01/11/17), I obtain different charges than the ones given by VNL.
Also, I face an issue concerning periodic boundary conditions: for some calculations, the bader charges given by VNL are completely incoherent for some of the atoms on the edge of the simulation cell. For instance, with a hexagonal boron nitride single layer, although most of the atomic charges makes sense, on the edge of the cell I could have a nitrogen with a +5e charge and a boron with a -5e charge. Would you know a possible origin for this issue and a possible fix ?

Thank you very much,

Benoit