first version of the lattice utilities

QEF · Aug 31, 2021 · cfa6407 · cfa6407
1 parent 2c12b69
commit cfa6407
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Showing 3 changed files with 70 additions and 70 deletions.
diff --git a/qeschema/options.py b/qeschema/options.py
@@ -156,8 +156,8 @@ def get_ibrav(name, **kwargs):
     f" B = {abc[1]:9.6f}", 
     f" C = {abc[2]:9.6f}", 
     f" COSAB = {abc[5]:9.6f}",
-    f"COSBC = {abc[3]:9.6f}",
-    f"COSAC = {abc[4]:9.6f}"
+    f" COSBC = {abc[3]:9.6f}",
+    f" COSAC = {abc[4]:9.6f}"
   ]
 
 

diff --git a/tests/examples/pw/Fe_noncolin.in.test b/tests/examples/pw/Fe_noncolin.in.test
@@ -22,12 +22,12 @@
  ecutwfc=25.0
  force_symmorphic=.false.
  ibrav = 3
- A =  0.458280, 
- B =  0.458280, 
- C =  0.458280, 
- COSAB =  0.33333, 
- COSBC = -0.33333, 
- COSAC =  0.33333,
+ A =  2.760718
+ B =  2.760718
+ C =  2.760718
+ COSAB =  0.000000
+ COSBC =  0.000000
+ COSAC =  0.000000
  input_dft='PZ'
  lspinorb=.false.
  nat=1
@@ -87,4 +87,3 @@ K_POINTS
  0.0625 0.1875 0.1875 3.0
  0.0625 0.1875 0.3125 6.0
  0.0625 0.1875 0.4375 6.0
-