./PWSCFOutputToPOSCAR.py [ARGUMENT] [OPTION 1] [OPTION 2] [OPTION 3] [OPTION 4]
[ARGUMENT] [DESCRIPTION]
-stdin read from standard input and output the .out & .vasp files
[OPTION 1] chemical formula
[OPTION 2] symmetry group
[OPTION 3] file format
[OPTION 4] output path (empty for the same directory)
-f read from file
[OPTION 1] full filepath of input file
[OPTION 2] file output path with trailing '/'
(empty for filepath of input file)
help -help -h display this file in the terminal
Reading from standard input
Output the .out file and the .POSCAR.VASP file to the relative directory 'output_files'.
[Quantum ESPRESSO call] | ./PWSCFOutputToPOSCAR.py -stdin Si Fd-3m scf output_files/
Output the .out file and the .POSCAR.VASP file to the current path.
[Quantum ESPRESSO call] | ./PWSCFOutputToPOSCAR.py -stdin Si Fd-3m scf
Reading from input file
Read from input file 'Si.Fd-3m.scf.out' located in the relative directory 'input_files' and save the .VASP output to the relative directory 'output_files'.
./PWSCFOutputToPOSCAR.py -f input_files/Si.Fd-3m.scf.out output_files/
Read from input file 'Si.Fd-3m.scf.out' located in the relative directory 'input_files' and save the .VASP output to the current path.
./PWSCFOutputToPOSCAR.py -f input_files/Si.Fd-3m.vc-relax.out
Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)
POSCAR File Format
=================
(chemical formula) (Hermann-Mauguin notation for symmetry group)
(lattice parameter)
(a11) (a12) (a13)
(a21) (a22) (a23) [lattice vectors]
(a31) (a32) (a33)
(chemical element symbol 1) (chemical element symbol 2) …
(number of type 1 atoms) (number of type 2 atoms) …
Direct [atom coordinates in terms of lattice vectors]
(atom 1 x coordinate) (atom 1 y coordinate) (atom 1 z coordinate)
(atom 2 x coordinate) (atom 2 y coordinate) (atom 2 z coordinate)
…
[zeros]
=================
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