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.
Which bug? For me (on Linux...) xcrysden works perfectly in displaying the atomic coordinates of relax calculations. If you have clear evidence that this is a bug (and it has not been solved already in a later release... BTW, you did not mention which version of Xcrysden you're using, I suppose you already tried the last one) and it is reproducible, please send a pw output file that gives the error to the xcrysden mailing list (which is not this one). Removing that string from pw output is not good idea, since the atomic positions on the output can be reused as starting configuration for a successive relaxation in case one is obliged to restart from_scratch for some reason. Cheers GS > > Best > > Shujun > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
