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run_example |
README
This example shows how to use bands.x to check the band symmetry of fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects. It also computes the DOS and wavefunctions projected on atomic states. The calculation proceeds as follows: 1) make a self-consistent calculation for Pt (input=pt.scf.in, output=pt.scf.out). 2) make a band structure calculation for Pt (input=pt.nscf.in, output=pt.nscf.out). 3) use the bands.x program to check the band symmetry (input=pt.bands.in, output=pt.bands.out). 4) use the projwfc.x program to compute the DOS projected on atomic states (input=pt.pdos.in, output=pt.pdos.out).