Merge branch 'leadoff'

[physik/posic.git] / config.default

diff --git a/config.default b/config.default
index d63e401..ecc87fc 100644 (file)
--- a/config.default
+++ b/config.default
@@ -20,7 +20,7 @@ pbc 1 1 1
 
 ## temperature / pressure ##
 
-temperature -273.0
+temperature 723
 pressure 0.0
 
 ## initial lattice ##
@@ -29,7 +29,7 @@ lattice diamond
 #lattice zincblende
 element1 14
 element2 6
-fill lc 9 9 9
+fill lc 9 9 9 5.429
 
 ## atom attributes ##
 
@@ -46,8 +46,8 @@ 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 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5
-stage ins_atoms 1 1 6 1 vh123 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