19990702: ``standardized'' configuration file

GOAL

I have written the dlsub code for generating somewhat ``standardized'' CONFIG files (see dlsub source for info): to see if different ``standardized'' CONFIG files still give wildly different results (like those obtained with 19990614 and 19990617)

Results

There were neither $Ce^{3+}$ nor oxygen vacancies in nearest neighbor position (see the .dlsub file).

This is the result for this run:

It does not look very nice at all (at least wrt 19990614 and 19990617).

I took two diffusion coefficient values in two different time intervals of the oxygen core MSD plot (see 19990614 for procedure):

$$\begin{array}{cll} \mbox{time interval} (ps) &\mbox{slope}\ ... ...61667 \\ 117-166& 0.0365869393 & 6.09782321667 \\ \end{array}$$

The two $D$ values appear much higher than those in 19990614 and 19990617.

The intercept for the straight line fitted at larger times comes out negative: this sounds no good, as it should be related to the Debye-Waller factor. See figure 3 in ref. [2] for a similar example.