Care with the last fp90.exe dated 97/11/14. Apparently
you will not be able to extract any "|Fobs|" with this late
3.3 version. If you have to perform an ab initio structure
determination, prefer the previous version (either fpold
or the 3.3 version downloaded before 97/11/14). The test
is simple, download :
http://fluo.univ-lemans.fr:8001/iniref/data/naoxa0.zip
run the latest version; it diverges immediately,
run the previous version, it converges.
Thanks to Zhu Jianghai who had first this surprise.
All the best,
Armel Le Bail - Universite du Maine - Laboratoire des Fluorures
CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France
Web : http://fluo.univ-lemans.fr:8001/