scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/GWW/examples
History
puma d4bf8e349e Added support for SOC calulations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12469 c92efa57-630b-4861-b058-cf58834340f0
 		2016-06-07 13:39:53 +00:00
..
example01 Added support for SOC calulations 2016-06-07 13:39:53 +00:00
example02 Added support for SOC calulations 2016-06-07 13:39:53 +00:00
example03 Example GWW 03 reestablished. 2014-04-26 02:20:19 +00:00
README Example GWW 03 reestablished. 2014-04-26 02:20:19 +00:00

README 

to run examples do

./run_example 

from the following directories: 

example01 computes the GW quasi-particle energies in CH4 (Methene molecule) 

example02 computes the GW quasi-particle energies in bulk Si (how to treat extended system)
             Note: in order to accelerate this example, used as a daily distribution test,
                     it is using parameters (a small 8-atom simulation cell whose Brillouin's zone 
                     is sample onlt at the Gamma point) giving quite unconverged results
example03  uses projwfc to plot GW DOS of CH4, example01 must be run before.