Script execution

2018-10-12 09:34:26 +02:00
parent 5f5d5f8399
commit 972888e7d3
1 changed files with 13 additions and 0 deletions
@@ -29,6 +29,7 @@ ub.listub()
 # Create a new ub calculation and set lattice parameters
 ub.newub('test')

+"""
 ub.setlat('cubic', 5.114, 5.8361, 11.058, 90, 90, 90)
 en = 8
 #ub.c2th([0, 0, 4], en)
@@ -38,6 +39,18 @@ ub.addref([0, 0, 4], [16.2785, 0.0, 32.5568, 0.0], en)
 ub.addref([2, 0, 12], [71.8285, 37.3082, 138.7440, 0.0], en) 
 #ub.c2th([1, -4, 10], en)
 ub.addref([1, -4, 10], [27.7185, 17.6409 , 128.4220, 0.0], en) 
+"""
+
+ub.setlat('cubic', 1.0, 1.0, 1.0, 90, 90, 90)
+
+en = 12.4
+#ub.c2th([0, 0, 4], en)
+#ub.addref([0, 0, 4]) #From current position and ekergy
+ub.addref([0, 0, 1], [30.0, 0.0, 60.0, 0.0], en)
+#ub.c2th([2, 0, 12], en)
+ub.addref([1, 0, 1], [20.0, 45.5564,90.000, 44.4437], en) 
+#ub.c2th([1, -4, 10], en)
+ub.addref([1, -4, 10], [20.0 45.5564,90.000, 134.4437], en) 

 ub.ub()