Could not find a suitable reference density

[PatolinoSocks]

Dear Pezhman Zarabadi-Poor,

I'm trying to run the DDEC program using a CUBE file of the total density from the Quantum Espresso package, named total_density.cube. The grid spacing in my electron density input file is adequate. However, afterwards I'm getting the following error: Could not find a suitable reference density. Program will terminate.

Can you help me to solve this?

Sincerely, Raphael

[ezpzbz]

Hi @PatolinoSocks That means the program cannot find the atomic densities which should be provided in job_control.txt as follows:

<atomic densities directory complete path>
/path/to/atomic_densities/
</atomic densities directory complete path>

Note If you already have this block with correct path in your job_control.txt file and still get the above error, check for the trailing / at the end of path. Path has to have this trailing /, otherwise it crashes. I hope it helps.

Cheers, Pezhman

[PatolinoSocks]

Hi Pezhman,

thank you so much for your reply and help. Your suggestions were very important. I realized that in meanwhile they aren't the source of the error. Unfortunately there are a couple of similar issues in the SourceForge website without any fruitful answer.

I was using a CUBE file from electron charge density according to the CP2K code available in users's guide of the Chargemol program, since it's similar to the Quantum Espresso package that I'm using (not available in that guide). Therefore, I didn't use the command lines related the <atomic densities directory complete path> because it isn't necessary for the CP2K files. I has also created a spin_density.cube file because my calculation is spin-polarized. But it still is unsuccessful. The error Could not find a suitable reference density. Program will terminate remains.

Cheers, Raphael

[ezpzbz]

Hi @PatolinoSocks I'm afraid without knowing more I cannot help. You may share the folder with all files which you are using, and I can give it a try. Cheers, Pezhman