quantum-espresso-pw

There are 1 repository under quantum-espresso-pw topic.

• allenerocha / PWSCFOutputToPOSCAR

  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)

  vasp-poscarquantum-espresso-pwposcar
  Language:Python 1