Dear Researchers,

I am using AMS 2020.102 (Amsterdam Modeling Suite 2020) and always run my calculation through GUI not in the command line of terminal. In addition, my operating system is Linux Ubuntu 19.04.

I prepared an input file exactly identical to what mentioned in the ADF tutorial (https://www.scm.com/doc/Tutorials/Analysis/IQA.html#iqa) for water and PF5 molecular systems. Indeed, DFT-functional, relativistic effects, Frozen core, etc. have been adjusted as mentioned in the above tutorial link. I also select "verbose" for printing option. But, my output file does never include intra-atomic contributions and the message: "Intra-atomic contributions- Not calculated" is displayed in the output file. I also tried for several other molecular systems but this problem is not resolved and the output file only includes inter-atomic contributions.

Moreover, while in the ADF manual it is mentioned that IQA section has been completely rewritten and it is ran in parallel mode, this type of calculation always runs only with one physical core (serial mode) on my computer (I have a Corei9 CPU including 8 physical cores any of which has 2 threads).

I would be highly grateful if you kindly let me know how this problems should be resolved.

In advance, any resolving comment is highly appreciated.

Sincerely yours,

Saeed