File: header.in

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phonopy 2.44.0-1
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 &control
    calculation = 'scf'
    tprnfor = .true.
    tstress = .true.
    pseudo_dir = '/home/togo/espresso/pseudo/'
    disk_io = 'none'
 /
 &system
    ibrav = 0
    nat = 64
    ntyp = 2
    ecutwfc = 70.0
 /
 &electrons
    diagonalization = 'david'
    conv_thr = 1.0d-9
 /
K_POINTS automatic
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