I would like to include nonlinear constraints (ca. 20) in RIETAN
(rietanppc). First an output file of ORFFE (*.ffe) must be created. Using
the sample input file fapatite.ins, I could calculate interatomic distances
but for the bond angles there is an error message
"BOND ANGLE IN DEGREES. CENTRAL ATOM IS VERTEX
### Run time error - Premature end of file" .
How should I include the instructions in the *.ins file (If NDA > 0 then
...} end if) or in the *.xyz file (202 ...) to create the *.ffe file?
Thanks in advance.
B.E.
Benyam Estifanos
Dept. of Mineralogy & Petrology
University of Lund
Soelvegatan 13
S-223 62 Lund, Sweden
INTERNET: estif@gemini.ldc.lu.se / Benyam.Estifanos@geol.lu.se
Tel.:+46 46 2224597; Fax:+46 46 121477