Lines Matching refs:NaCl

29 NaCl example found in ``example/NaCl-QE`` directory.
34      % phonopy --qe -d --dim="2 2 2" -c NaCl.in
39    case of the NaCl example, two files ``supercell-001.in`` and
48      % for i in {001,002};do cat header.in supercell-$i.in >| NaCl-$i.in; done
50    where ``header.in`` is specially made for this NaCl example and
51    this file is found in ``example/NaCl-QE`` directory. This
61      % mpirun pw.x -i NaCl-001.in |& tee NaCl-001.out
62      % mpirun pw.x -i NaCl-002.in |& tee NaCl-002.out
67      % phonopy -f NaCl-001.out NaCl-002.out
84       % phonopy --qe -c NaCl.in -p band.conf
115    .. |pwscf-band| image:: NaCl-pwscf-band.png
118    ``--qe -c NaCl.in`` is specific for the QE-phonopy
124      % phonopy --qe -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
142 For the SCF calculation, the input file ``NaCl.in`` looks like::
181    mpirun ~/espresso/bin/pw.x -i NaCl.in |& tee NaCl.out
185 function calculations, ``NaCl.ph.in``, is
196    % mpirun ~/espresso/bin/ph.x -i NaCl.ph.in |& tee NaCl.ph.out
199 obtained in the output file ``NaCl.ph.out``. The ``BORN`` file has to
201 (:ref:`born_file`). The ``BORN`` file for this NaCl calculation would
212      % phonopy --qe --nac -c NaCl.in -p band.conf
217 .. |pwscf-band-nac| image:: NaCl-pwscf-band-NAC.png
252    % python make_fc_q2r.py NaCl.in NaCl.fc
318    % python make_born_q2r.py NaCl.in NaCl.fc > BORN
320 NaCl example
323 NaCl example is found at
324 https://github.com/phonopy/phonopy/tree/master/example/NaCl-QE-q2r.
328 …% phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0  1/2 0 0  1/2 1/2 0  0 0 0  1/2 1/2 1/2" --r…
332 .. |q2r-band-nac| image:: NaCl-q2r-band-NAC.png