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quantum-espresso/examples/GIPAW_example
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giannozz bd1de525b2 GIPAW examples updated - untested 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4845 c92efa57-630b-4861-b058-cf58834340f0
 		2008-04-29 12:01:14 +00:00
..
pseudo This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
reference GIPAW examples updated - untested 2008-04-29 12:01:14 +00:00
README GIPAW example. (D.C.) 2007-03-31 14:15:32 +00:00
run_example Example updated: EFG of bulk quartz (this was example24). (D.C.) 2007-07-13 10:14:59 +00:00

README 

This example shows how to use gipaw.x to calculate the magnetic susceptibility
and NMR chemical shift of fcc Si, diamond, and of two molecules: CH4 and C2H4.

ATTENTION! 
This example is for illustrative purposes. In production calculation one
would need:
1) higher cutoff
2) more k-points for bulks
3) larger supercells for molecules
4) at least two GIPAW projectors per angular momentum channel