examples added

rpadhikari · Jan 26, 2018 · 1b88e97 · 1b88e97
1 parent f766d65
commit 1b88e97
Showing 1 changed file with 36 additions and 5 deletions.
diff --git a/pw2poscar.txt b/pw2poscar.txt
@@ -10,17 +10,48 @@ From line 9 onwards write the position in the unit as defined in line 8.
 Sample file is as below for GaN crystal
 
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+GaN Crystal (4 atom basis) # this line is only comment (1st line)
+1.0 # Lattice constant (adjusted by a vector) (2nd line)
+        3.18        0.000        0.00 # a1 (3rd line)
+       -1.59        2.754        0.00 # a2 (4th line)
+        0.000       0.000        5.166 # a3 (5th 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+Above file can also be written as changing line 2 and 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++
 GaN Crystal (4 atom basis) # this line is only comment
-1.0 # Lattice constant (adjusted by a vector)
-        3.1800000668         0.0000000000         0.0000000000 # a1
-       -1.5900000334         2.7539608418         0.0000000000 # a2
-        0.0000000000         0.0000000000         5.1659998894 # a3
+3.18 # Lattice constant (adjusted by a1, a2 and a3 vectors)
+        1.0000    0.000000      0.0000 # a1
+       -1.5000    0.866025      0.0000 # a2
+        0.0000    0.000000      1.62453 # a3
    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
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+PWscf input (only the crystal geometry part) of POSCAR file can be written as below:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+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
+        0.0000    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
+   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+On the PWscf input file order of atomic symbols sould be in the same as in ATOMIC_SPECIES block
+