UT theoretical chemistry code forum

Dear Professor Henkelman, Thanks for your reply. The monotonic change of the charges versus grid density is odd. However, even if it’s attributed to a systematic error in the determination of the charges such as the error that you suggested, that is, slightly different charge densities in CHGCAR fil...

Dear Professor Henkelman, Thanks for your additional comments. Now I understand the points that you were making in your previous post. Following the procedure that you used to examine the -b weight La data, I plotted the -b weight La, Mn, and O data and fitted linear functions to the data points. Th...

Dear Professor Henkelman, Thanks very much for your reply. I’d like to ask a few follow-up questions: First, I’d like to understand better what you’re plotting. You say that you’re plotting log error versus log grid density, but I’m not sure how you’re determining log error and log grid density. I k...

Dear all, I am trying to compute the Bader charges of cubic LaMnO3 from VASP files. However, I am having a problem with the convergence of the charges versus numbers of grid points NG(X,Y,Z)F. When I compute the charges, I see a slight drift in the charges versus NG(X,Y,Z)F for large NG(X,Y,Z)F. Thu...

Dear all, I would like to report a possible bug in the program bader as well as a work-around. It seems that bader is having difficulty interpreting .cube files for periodic monoclinic unit cells, and possibly periodic non-orthogonal unit cells in general. Tests were performed using the CPMD softwar...

Dear all, The problem described in "Bader charges of two Zr atoms" appears to be that the .cube file was not formatted correctly. Correct results can be obtained if the periodically repeated entries at the edges of the box are deleted from the .cube file and not simply set equal to zero.* ...

Dear all, I am applying the code bader to a simple model system, two Zr atoms in a cubic box with a side of 4 A. To compute the electron density, a Zr pseudpotential is used with 12 valence electrons: two 4s, six 4p, two 4d, and two 5s. The electron density is written to a Gaussian .cube file whose ...