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"pw_examples" [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@946 c92efa57-630b-4861-b058-cf58834340f0 |
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run_example |
README
This example shows how to use pw.x and dos.x to calculate the Density of States (DOS) of Ni . The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation for Ni (like in example 1). (input=ni.scf.in, output=ni.scf.out) 2) make a band structure calculation for Ni (input=ni.dos.in, output=ni.dos.out) on a uniform k-point grid (automatically generated). In this example the Fermi level is calculated with the tetrahedra method (not in the actual band structure calculation but in the subsequent DOS calculation). If preferred, a gaussian broadening may be specified in this or in the subsequent step. 3) the program dos.x reads file filpun (ni.pun) and calculates the DOS on a uniform grid of energies from Emin to Emax, with grid step Delta E. The output DOS is in file ni.dos, ready for plotting. 4) the program projfwc.x projects the crystal wavefunctions on an orthogonalized basis set of atomic orbitals, calculates the Loewdin charges, spilling parameter, and the projected DOS (total DOS in file 'ni.pdos_tot', s and d component in files 'ni.pdos_atm#1(Ni)_wfc#1(s)' and 'ni.pdos_atm#1(Ni)_wfc#2(d)' respectively). (input=ni.pdos.in, output=ni.pdos.in)