Index of /espresso_v6.1/i386_linux26/qe-6.1/Examples/PW/example12

 Name                    Last modified       Size  Description

 Parent Directory        03-Mar-2017 02:09      -  
 reference/              03-Mar-2017 01:46      -  
 run_example             03-Mar-2017 01:46     4k  

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