Other Questions

Hi Prof. Erba,

Thanks for the reply. From the file, I could see there are value from energy " -7.9324E-01" (Line No: 81826). I could plot the data using Python, Xmgrace. With CRYSPLOT somehow the data loading is slow and my browser hangs so I am not able to check it. But definitely there is data.

I requested for COHP between Ni and three nearby oxygen. In the file there are 5 columns, so if I am not mistaken it corresponds to "Energy - Next three columns in the order I request - Final Column of DOS ?" (Because the last column data when plotted matches the DOS)

Thanks & Regards,
Rams

Hi!

In a COOP calculation you aim to have a description on the interaction between pairs of orbitals or atoms. In order to do that, you need to indicate each pair you are interested to analyze. In your input, in the first line after the COOP keyword, the initial number 1 indicates that you are interested in one pair of orbitals/atoms. You still need to indicate a pair of orbitals or atoms to be considered, writing them in separated lines. Consider this example, taken from the Tutorials webpage:

NEWK 6 6 1 0 COOP 1 200 7 14 1 12 0 -1 1 -1 2 END

Here, the two lines before the final END keyword indicate which atoms will be considered (atoms, given that the lines start with a negative value, as stated in the manual page 322). COOP will be evaluated considering the first and second atoms of the systems (with indices 1 and 2). From your previous calculations you can recover the indices of the atoms/orbitals you are interested.

Let me know if this information has been useful 🙂

Hi aimipa!

Yes there is an option to set an anisotropic grid from NEWK, you can find it at page 346 of the CRYSTAL User's Manual, see also the screenshot I attach below. You have to set IS=0 and then you can choose three different shrinking factors along B1, B2 and B3.

For example:

NEWK 0 12 12 8 4

sets a shrinking factor of 12, 8 and 4 along the three reciprocal lattice vectors.

I have never tested this anisotropic option in a BOLTZTRA calculation, would you mind let me know if it works? 🙂

newk.png

Thank you Jacques for your kind help.
This will solve multiple problems of my current work

Regards
R.Zosiamliana