Dear Wien2k users, I am using aim to analyze charges of atoms in unit cell. The system I am looking at is FeTe with formal charge 2+ for Fe and 2- for Te. The keyword in case.inaim I used is Surf, and below is the last several lines of output file case.outputaim for Fe.
Error analysis, values in degrees RMS Angular Error 3.23050888 Sum of moduli 0.383514 Gradient weighted Error 0.14598727 Rho weighted 0.153686 Estimated Charge Error 0.00056477 Electrons (only a rough estimate!) Integrated interstial charges: :RHO from Cubic Spline 1.72204544 :RHO from Parabolic 1.72204461 :RHOINTE (Quadrature) 1.72204615 :VOLUME 92.472093 :PARABOLIC for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405837 0.11594163 :CUBESPLINE for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405920 0.11594080 :RHOTOT for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405992 0.11594008 total cputime: 1586.22000000000 Wall 1613.10326910019 Does this result mean that the charge of Fe is 0.12? That is far from 2+. How do I deal with interstitial charges of 1.72? I saw an old message in the maillist stated that there should be no interstitial charge in aim analysis. I am new to this aim, so any suggests are welcome. Thanks in advance! Best, Hefei