mirror of https://gitlab.com/QEF/q-e.git
28 lines
1.3 KiB
Plaintext
28 lines
1.3 KiB
Plaintext
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This example shows how to use pw.x and dos.x to calculate the
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Density of States (DOS) of Ni .
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The calculation proceeds as follows (for the meaning of the cited input
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variables see the appropriate INPUT_* file)
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1) make a self-consistent calculation for Ni (like in example 1).
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(input=ni.scf.in, output=ni.scf.out)
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2) make a band structure calculation for Ni (input=ni.dos.in,
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output=ni.dos.out) on a uniform k-point grid (automatically
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generated). In this example the Fermi level is calculated with the
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tetrahedra method (not in the actual band structure calculation but in
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the subsequent DOS calculation). If preferred, a gaussian broadening
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may be specified in this or in the subsequent step.
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3) the program dos.x reads file filpun (ni.pun) and calculates the DOS on a
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uniform grid of energies from Emin to Emax, with grid step Delta E.
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The output DOS is in file ni.dos, ready for plotting.
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4) the program projfwc.x projects the crystal wavefunctions on an
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orthogonalized basis set of atomic orbitals, calculates the Loewdin
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charges, spilling parameter, and the projected DOS (total DOS in file
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'ni.pdos_tot', s and d component in files 'ni.pdos_atm#1(Ni)_wfc#1(s)'
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and 'ni.pdos_atm#1(Ni)_wfc#2(d)' respectively). (input=ni.pdos.in,
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output=ni.pdos.in)
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