ABINIT Discussion Forums

Hi all, I made a plot of the angular-momentum resolved density of states for the materials system I'm simulating using the tetrahedron method (prtdos = 3) and I found that some of the s states (l=0) are giving negative values. Attached is my DOS output file from the calculation. I'm wondering if any...

Hi, I'm doing some surface free energy calculations for a semiconductor surface. This involves using some slabs of the crystal and some vacuum layers. The surface I'm looking at involves only the cations of the material in the plane. I was wondering if it's necessary to use occopt values for metalli...

I'm doing some surface energy calculations for the zinc blende 111 surface, and I was wondering if anyone is familiar with how to obtain the fractional coordinates of the zinc blende 111 planes? If you could point me to any tools or software that help visualize the atomic coordinates, that would be ...

Hi, I'm performing some calculations on the cohesive energies for a few metals like copper and zinc, and I seem to be getting results that converge close to the experimental lattice constant values when I use toldfe and not when I use toldff. The calculated acell values when using toldff differ by m...

Ok thank you very much for your help Boris.

I'm sorry I actually meant to say that I plotted the 'logderiv.0' file, and not the 'wfn0' file in my previous post.

Hi all, I used the recommended PAW atomic data for Zn and plotted the file wfn0: logderiv.PNG I'm not sure if this can be considered a good match between the exact and PAW curves. Does anyone know if this is acceptable? I'm guessing that I'm probably using a later version of ATOMPAW to generate the ...

Hi all, I have a compound with four elements, let's call them A, B, C and D, I'm interested in making elements A and B disordered in the lattice, and elements C and D ordered. This just means that elements C and D always occupy the same coordinates, while the coordinates of A and B can be randomized...

Hi Prof. Zwanziger,

Thank you very much for the note. I appreciate it.

Hi,

One quick question: when performing a spin-polarized calculation, does the spinat variable simply refer to the number of unpaired electrons in the isolated atom? Does this hold true for both magnetic and non-magnetic materials?

Thanks a lot!

Hi all, When performing total energy and density of states calculations for isolated atoms using PAW datasets, can I know what is the optimal box size (acell) to use? According to tutorial 1, acell of 10 Bohr radius is used for hydrogen, but it seems to take a different value for a different element...