Hi Mones!

In order to fix this issue you need to select a different standard shift to the origin option. In the third line of the input, where is normal to include three zeros, you should change the last zero to one (like this: 0 0 1). As stated in the manual, this will select the first setting for the shift as available according to the International Tables. As far as I know, the best way to know when you need to use this option is to always initially perform a geometry test (TESTGEOM keyword), visualize the system, and consider this change from 0 to 1 as a possible solution if the rest of the geometrical data (space group, cell parameters) are consistent with your expected system.

I'm attaching back the input including this change (tppvo1_fm_fullopt.d12). An initial test run seems to indicate you might also need additional instructions in order to correctly handle the system's symmetry along with the spin configuration you are trying to use. For this, refer to the manual (ATOMSPIN keyword, page 99): the current output (tppvo1_fm_fullopt.out) will give you some hint in how you should modify the symmetry of your system (MODISYMM keyword) in order to use your current spin configuration. Or if you don't want to keep any symmetry operation, you might as well remove all of it (SYMMREMO keyword). I might suggest to post another issue if you have further problems with this.

Let me know if this solves you current problem, as well as any further question

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

Dear Jonas,

A good option just for visualization is using the CRYSPLOT webpage, which includes a tool for this based on JSMol and only requires your output file. Another option would be to use JMol, which requires a local installation of Java. Using JSMol locally is not an easy task, as its developed for its usage on web servers. If you really need to do so, you can find some guidance in the the following sites (it will depend on which browser you want to use, and probably also on your OS):

• Recent thread on usage of JSMol locally
• JSMol Wiki post

Hope this helps.

Marcos