mirror of https://gitlab.com/QEF/q-e.git
058a3b362f
of Pt with spin-orbit. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1408 c92efa57-630b-4861-b058-cf58834340f0 |
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README | ||
run_example |
README
This example shows how to use pwnc.x to calculate the total energy and the band structure of fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects. It tests also pwcond.x for the calculation of complex bands of a system with spin-orbit. 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.band.in, output=pt.band.out). 3) make a self-consistent calculation for Pt in a tetragonal cell (input=pt.tet.in, output=pt.tet.out). 4) make a calculation with pwcond for the complex bands at the Fermi level (input=pt.cond.in, output=pt.cond.out).