Corrected a2 vector on POSCAR and scf.in samples

rpadhikari · Jul 22, 2018 · c5c6cdc · c5c6cdc
1 parent bae6e9e
commit c5c6cdc
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/pw2poscar.txt b/pw2poscar.txt
@@ -28,7 +28,7 @@ Above file can also be written as
 GaN Crystal (4 atom basis) # this line is only comment 
 3.18 # Lattice constant, Angstrom (adjusted by a1, a2 and a3 vectors)
         1.0000    0.000000      0.0000 # a1
-       -1.5000    0.866025      0.0000 # a2
+       -0.5000    0.866025      0.0000 # a2
         0.0000    0.000000      1.62453 # a3
    Ga    N  # atomic symbols
     2    2  # unmber of atoms
@@ -44,7 +44,7 @@ The equivalent PWscf input (only the crystal geometry part) of POSCAR file can b
 celldm(1) = 6.00933 ! 3.18/0.529177 in au.
 CELL_PARAMETERS {alat}
         1.0000    0.000000      0.0000 ! a1
-       -1.5000    0.866025      0.0000 ! a2
+       -0.5000    0.866025      0.0000 ! a2
         0.0000    0.000000      1.62453 ! a3
   ATOMIC_POSITIONS {crystal}
    Ga   0.3333333         0.6666666         0.0000000  ! position of Ga