[Ifeffit] "Hard tests failed in fovrg"

John J. Rehr jjr at phys.washington.edu
Fri Jan 30 11:02:53 CST 2009


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


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