added parcas to moldyn conversion tool (md.movie -> xyz format)

[physik/posic.git] / config.default

diff --git a/config.default b/config.default
index 74e49975b68232e457c10b66168557239b47e274..ecc87fc7b1651bcd8458c86f641f4adb84dc1e28 100644 (file)
--- a/config.default
+++ b/config.default
@@ -20,7 +20,7 @@ pbc 1 1 1
 
 ## temperature / pressure ##
 
-temperature 0.0
+temperature 723
 pressure 0.0
 
 ## initial lattice ##
@@ -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