-interstitial simulations
-************************
+parcas
+******
+more DOUBLECHECKs with PARCAS !!!!
-- more DOUBLECHECKs with PARCAS !!!!
+ * E_kin
+ * x/y/z(t) of both
+ * video of hex -> 100db
implement
*********
- clean up mdrun
- config sanity checks
- - introduce/improve fill command (multiple fills)
- anneal -> from current to T with rate R
- potentials:
- * tersoff fast ***
- * modifief tersoff/albe ***
- * stillinger weber ***
- * eam
- * edip
+ * tersoff fast
+ * meam
- optimize code!
todo:
- listen ! estimate time
- more in fast (also think about -> 'type')
- - algo! (though i don't believe!)
- inline
- - openmp (num_thread copies of neighbour_i)
- + pthreads (simultaneously!)
simulation runs
***************
-- cryst simulations: reasonable pctrl?
-- even higher temperatures
+- start with small nuclei and amorphous surrounding
- tctrl only in outer regions
- only 1 atom per timestep
-- EXTENDED C-C cutoff
-- different sized SiC prec in Si (4:5! diff temperatures) ***
- melting exps (both, anneal + interface method)
- interstitials:
+ - sic ints (compare!)
- more interstitial combinations
- characterize interstitials by PCF, then inc temperature