Hi Everyone, If you ever encounter problems like this, please attach a feff.inp so we and others can duplicate and troubleshoot the problem. Thanks. Cheers, John
known (hopefully correct). The default feff6l in Artemis reports an error “Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small“. When I run feff8.2, this error exchanges with the following message “The phase shift correction is accurate to k=19”. I guess that this is not a problem, because my data is until k equal 12 A^-1. However, the fit of the first shell (9O/9N) gives Eo equal to 13, which is unrealistic. This fit with paths calculated with feff6l gives reasonable Eo value. But the phase shifts seem to be calculated incorrectly. I will be very thankful for any hint! Thanks in advance