mirror of https://gitlab.com/QEF/q-e.git
21 lines
1019 B
Plaintext
21 lines
1019 B
Plaintext
! Program: dos.x
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! Purpose: calculates the Density of States (DOS)
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! (separated into up and down components for lSDA)
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!
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! Input (namelist &inputpp ... &end): Default value
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!
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! prefix prefix of input file produced by pw.x 'pwscf'
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! (wavefunctions are not needed)
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! outdir directory containing the input file ./
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! ngauss Type of gaussian broadening (optional) 0
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! = 0 Simple Gaussian (default)
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! = 1 Methfessel-Paxton of order 1
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! = -1 Marzari-Vanderbilt "cold smearing"
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! =-99 Fermi-Dirac function
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! degauss gaussian broadening, Ry (not eV!) see below
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! Emin, Emax min, max energy (eV) for DOS plot band extrema
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! DeltaE energy grid step (eV) none
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! fildos output file containing DOS(E) "prefix".dos
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!
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! See the header of file PP/dos.90 for more info
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! |