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