I have a problem with running DDEC6 when I used Palladium (Pd) cluster, the main issue was that there were no DDEC6_even_templered_net_atomic_charges.xyz files came out at all. I noticed that the summed density is a negative value, which should be zero instead. I think it is probably an error from Pd metal because I have already tried it with another metal, and it's working.

I have been trying to change the parameters in INCAR when I ran the single-point calculation from VASP to get CHGCAR and AECCAR2, but it has not worked still (for instance, changing ALGO, ISPIN, or ADDGRID).

I would greatly appreciate it if you could give me any suggestions for solving this problem.

  • $\begingroup$ +1 Welcome to our new community and thank you for contributing your question here! We hope to see much more of you in the future!! How did you find us? $\endgroup$ Mar 30, 2022 at 3:19
  • $\begingroup$ How did this go? Any update? $\endgroup$ Sep 7, 2022 at 14:20
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP returns and expresses interest in reopening. $\endgroup$
    – Tyberius
    Sep 7, 2022 at 22:39


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