quantum-espresso

History

pietrodelugas c2f5fd3329 Updated refences for PW examples and smearing option changed from Methfessel-Paxton to Marzari-Vanderbilt git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13287 c92efa57-630b-4861-b058-cf58834340f0		2017-02-07 12:35:50 +00:00
..
reference	Updated refences for PW examples and smearing option changed from	2017-02-07 12:35:50 +00:00
README	Added example for DFT+U+S.O., courtesy of Pietro Bonfa'	2014-05-07 13:17:53 +00:00
run_example	updated references for PW examples	2016-09-21 14:33:09 +00:00

README

This example tests pw.x for the noncollinear/spin-orbit case with DFT+U and Ultrasoft pseudopotentials.

The calculation proceeds as follows:

1) make a self-consistent calculation for bcc-Fe
   (input=Fe.scf_pbe.in, output=Fe.scf_pbe.out).

2) make a band calculation for bcc-Fe
   (input=Fe.band_pbe.in, output=Fe.band_pbe.out).

The values for U and J are set to 2.2 eV and 1.75 eV respectively as obtained by Dr. Matteo Cococcioni [1].

[1] http://www.sissa.it/cm/thesis/2002/cococcioni.pdf