diff --git a/pw2poscar.txt b/pw2poscar.txt index d01c1d9..d731215 100644 --- a/pw2poscar.txt +++ b/pw2poscar.txt @@ -18,10 +18,10 @@ GaN Crystal (4 atom basis) # this line is only comment (1st line) Ga N # atomic symbols (6th line) 2 2 # unmber of atoms (7th line) Direct # Unit types Direct of Cartesian (only first character has meaning) (8th line) - 0.333333348 0.666666697 0.000000000 # position of Ga - 0.666666615 0.333333305 0.500000000 # position of Ga - 0.333333348 0.666666697 0.385000000 # position of N - 0.666666615 0.333333305 0.885000000 # position of N + 0.3333333 0.6666666 0.000000000 # position of Ga + 0.6666666 0.3333333 0.500000000 # position of Ga + 0.3333333 0.6666666 0.385000000 # position of N + 0.6666666 0.3333333 0.885000000 # position of N +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Above file can also be written as ++++++++++++++++++++++++++++++++++++++++++++++++++++++ @@ -33,10 +33,10 @@ GaN Crystal (4 atom basis) # this line is only comment Ga N # atomic symbols 2 2 # unmber of atoms Direct # Unit types Direct of Cartesian (only first character has meaning) - 0.333333348 0.666666697 0.000000000 # position of Ga - 0.666666615 0.333333305 0.500000000 # position of Ga - 0.333333348 0.666666697 0.385000000 # position of N - 0.666666615 0.333333305 0.885000000 # position of N + 0.3333333 0.6666666 0.0000000 # position of Ga + 0.6666666 0.3333333 0.5000000 # position of Ga + 0.3333333 0.6666666 0.3850000 # position of N + 0.6666666 0.3333333 0.8850000 # position of N +++++++++++++++++++++++++++++++++++++++++++++++++++++++ The equivalent PWscf input (only the crystal geometry part) of POSCAR file can be written as below: @@ -47,10 +47,10 @@ CELL_PARAMETERS {alat} -1.5000 0.866025 0.0000 ! a2 0.0000 0.000000 1.62453 ! a3 ATOMIC_POSITIONS {crystal} - Ga 0.333333348 0.666666697 0.000000000 ! position of Ga - Ga 0.666666615 0.333333305 0.500000000 ! position of Ga - N 0.333333348 0.666666697 0.385000000 ! position of N - N 0.666666615 0.333333305 0.885000000 ! position of N + Ga 0.3333333 0.6666666 0.0000000 ! position of Ga + Ga 0.6666666 0.3333333 0.5000000 ! position of Ga + N 0.3333333 0.6666666 0.3850000 ! position of N + N 0.6666666 0.3333333 0.8850000 ! position of N ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ On the PWscf input file order of atomic symbols sould be in the same as in ATOMIC_SPECIES block