added del_atoms, playing with Ef calc, some more TODO

[physik/posic.git] / TODO.txt

diff --git a/TODO.txt b/TODO.txt
index 8712c9d..eb0de57 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
 *********
@@ -14,7 +17,6 @@ implement
 
  - clean up mdrun
  - config sanity checks
- - introduce/improve fill command (multiple fills)
 
  - anneal -> from current to T with rate R
 
@@ -36,11 +38,8 @@ implement
 
  - potentials:
    
-   * tersoff fast                      ***
-   * modifief tersoff/albe             ***
-   * stillinger weber                  ***
-   * eam
-   * edip
+   * tersoff fast
+   * meam
 
  - optimize code!
 
@@ -65,22 +64,16 @@ implement
    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
 - 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