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added acos to angle calc
[physik/posic.git]
/
TODO.txt
diff --git
a/TODO.txt
b/TODO.txt
index
8712c9d
..
d10b149
100644
(file)
--- a/
TODO.txt
+++ b/
TODO.txt
@@
-1,7
+1,10
@@
-interstitial simulations
-************************
+parcas
+******
+more DOUBLECHECKs with PARCAS !!!!
-- more DOUBLECHECKs with PARCAS !!!!
+ * E_kin
+ * x/y/z(t) of both
+ * video of hex -> 100db
implement
*********
implement
*********
@@
-14,7
+17,6
@@
implement
- clean up mdrun
- config sanity checks
- clean up mdrun
- config sanity checks
- - introduce/improve fill command (multiple fills)
- anneal -> from current to T with rate R
- anneal -> from current to T with rate R
@@
-36,11
+38,8
@@
implement
- potentials:
- potentials:
- * tersoff fast ***
- * modifief tersoff/albe ***
- * stillinger weber ***
- * eam
- * edip
+ * tersoff fast
+ * meam
- optimize code!
- optimize code!
@@
-65,22
+64,17
@@
implement
todo:
- listen ! estimate time
- more in fast (also think about -> 'type')
todo:
- listen ! estimate time
- more in fast (also think about -> 'type')
- - algo! (though i don't believe!)
- inline
- inline
- - openmp (num_thread copies of neighbour_i)
- + pthreads (simultaneously!)
simulation runs
***************
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
- 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:
- melting exps (both, anneal + interface method)
- interstitials:
+ - sic ints (compare!)
- more interstitial combinations
- characterize interstitials by PCF, then inc temperature
- more interstitial combinations
- characterize interstitials by PCF, then inc temperature