adjusted decimal places

rpadhikari · Jan 26, 2018 · bae6e9e · bae6e9e
1 parent 5941ea2
commit bae6e9e
Showing 1 changed file with 12 additions and 12 deletions.
diff --git 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