[Pw_forum] xcrysden+cygwin can't display relax process

[Lex Kemper]

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
> 
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