Merge branch 'leadoff'

[physik/posic.git] / config.default

diff --git a/config.default b/config.default
index f221555..ecc87fc 100644 (file)
--- a/config.default
+++ b/config.default
@@ -4,8 +4,9 @@
 
 ## potential ##
 
-potential albe
+potential albe 14 6
 cutoff 2.96
+nnd 2.351
 
 ## integration algorithm ##
 
@@ -14,55 +15,41 @@ timestep 1.0
 
 ## simulation volume ##
 
-volume 
+volume 48.861 48.861 48.861
 pbc 1 1 1
 
 ## temperature / pressure ##
 
-temperature 450.0
+temperature 723
 pressure 0.0
 
-## ensemble control ##
-
-eattrib 100.0 100.0
-
-## equi ctrl ##
-
-equictrl 1.0 1.0
-
 ## initial lattice ##
 
 lattice diamond
 #lattice zincblende
-element1 silicon
-#element2 carbon
-fill lc 9 9 9
+element1 14
+element2 6
+fill lc 9 9 9 5.429
+
+## atom attributes ##
 
-aattrib all h
+aattr t h123
 
 ## initial simulation run ##
 
 prerun 100
 avgskip 0
 
-## more stages ##
+## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ##
 
-# format:
-# stage <action> <attr>
-#
-# actions:
-#
-# ins_atoms <#insertions> <#atoms> <element> \
-#           <#atom-attrib> <position>
-#
-# continue <#runs>
-#
-# anneal <#annealing-steps> <delta_t>
+sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1
+
+## more stages ##
 
-stage ins_atoms 10 1 14 v h rand 0 0 0 11 11 11
-stage ins_atoms 1 1 6 v h rand 0 0 0 5.429 5.429 5.429
+stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5
+stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5
 stage continue 10000
-stage anneal 723 -1.0
+#stage anneal 723 -1.0
 
 ## report / log / visualization / save files ##