quantum-espresso

History

Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes.		2022-09-03 11:53:33 +02:00
..
reference	DFT+U+J new input update	2022-02-25 06:46:13 +00:00
README	New input hubbard	2022-02-17 21:28:26 +00:00
run_example	Obscure line present in all examples replaced with a much simpler one.	2022-09-03 11:53:33 +02:00

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