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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)

License: GNU General Public License v3.0

Python 100.00%

pwscfoutputtoposcar's Introduction

PWSCFOutputToPOSCAR

./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

Examples / Usage:

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

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]

=================

contact [email protected] for any questions or inquires

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