diff --git a/pw2poscar.txt b/pw2poscar.txt index d731215..614fd4b 100644 --- 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