diff --git a/pw2poscar.txt b/pw2poscar.txt new file mode 100644 index 0000000..98cb900 --- /dev/null +++ b/pw2poscar.txt @@ -0,0 +1,26 @@ +Way to convert PWscf input to POSCAR format so that VESTA can render it. first the format of POSCAR file: + +Line 1, just a comment about system or file itself +line 2, Lattice constant in the unit of Angstrom. +line 3, 4 and 5, primitive lattice vectors a1, a2 and a3 rowwise. +line 6, Atomic symbols (at lease one white space required between them) +line 7, number of atoms defined by symbol in line 6 +line 8, Direct (fractional coordinate according to primitive lattive vecotrs) OR Cartesian (Angstrom unit). Only the first character is important. +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 +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 + 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +