mirror of https://gitlab.com/QEF/q-e.git
55 lines
1.2 KiB
Plaintext
55 lines
1.2 KiB
Plaintext
!fd_prefix Prefix of the preceding pw.x run
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!fd_outdir Outdir of the preceding pw.x run
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!fd_outfile Prefix for the generated macrocell input files
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!fd_outdir_dir Directory for the generated macrocell input files
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!nrx1,2,3 Number of unitcell repetitions along the lattice vectors
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! (for the generation of the macrocell)
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!de Cartesian displacement for the atoms, in Angs.
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!
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&inputfd
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fd_prefix = 'silicon'
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fd_outdir = './'
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fd_outfile = 'displaced'
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fd_outfile_dir = './fd_files'
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nrx1 = 2
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nrx2 = 2
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nrx3 = 2
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innx = 1
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de = 0.01
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/
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!The following namelist is for additional flexibility
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!1. Each string (everything between a pair of single quotation marks)
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! will be pasted verbatim to the generated input files.
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! Within the corresponding namelist
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!2. Mind not using single quotation marks within strings
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!3. Mind keeping "system2" instead of "system". Fortran conflict
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! within the corresponding
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!4. Asterisks (*) inside the "kpoints" string represent change of line
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!
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&verbatim
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control =
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'
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prefix="silicon_fd",
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pseudo_dir="./",
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outdir="./"
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'
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electrons =
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'
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conv_thr=1.0d-16,
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mixing_beta=0.7
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'
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system2 =
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'
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'
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kpoints = '
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K_POINTS {automatic} *
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1 1 1 1 1 1
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'
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/
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