Hello Dr. Hu, XCrysDen uses an awk script to parse the relaxation output file. It doesn't like the 0 0 0 because it searches (as I recall) for lines that have 4 entries. It's relatively easy to change it so it'll search for lines that have 4 OR 7 entries.
Cheers, Lex Kemper Department of Physics University of Florida Dr. Shu-jun Hu wrote: > Dear All, > > When I use the xcyrsden installed on cygwin to display the relaxing process, > it > just shows the initio structure (only one slide) rather than the whole > process. > Since some ions have been fixed in the input file, the new structure after > each > dynamic step is like: > > ***************** > atom 140 type 1 force = 0.00621763 -0.00424409 -0.00889158 > > Total force = 0.061794 Total SCF correction = 0.002797 > > Entering Dynamics: iteration = 27 > > <vel(dt)|acc(dt)> = 0.99727388 > > ATOMIC_POSITIONS (angstrom) > Zn 0.000000000 0.000000000 0.000000000 0 0 0 > Zn 2.815600000 1.625600000 0.000000000 0 0 0 > O 0.000000000 0.000000000 1.986200000 0 0 0 > ******************* > > The string '0 0 0' means the position of corresponding ions has been fix. > When > such strings have been removed from the output file, the whole relax process > can > be displayed correctly. I suggest removing the 0 0 0 string from the output > file > or fix the bug of xcrysden. > > Best > > Shujun > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
