quantum-espresso

History

giannozz aef08c501a All examples can download pseudpotentials if not found git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7429 c92efa57-630b-4861-b058-cf58834340f0		2011-01-21 22:24:49 +00:00
..
reference	Example 11 updated.	2009-07-10 16:29:33 +00:00
README	Created unified "examples" directory replacing old "cp_examples",	2004-06-10 09:37:46 +00:00
run_example	All examples can download pseudpotentials if not found	2011-01-21 22:24:49 +00:00
run_xml_example	All examples can download pseudpotentials if not found	2011-01-21 22:24:49 +00:00

README

This example illustrates the use of the option occupations='from_input'.

1) make an LDA self-consistent calculation for an isolated Al atom by
   specifying the occupancy of each band in the input file. There are 6 
   bands (nbnd=6) whose occupancies are:
   2.0 0.3333333333333 0.333333333333 0.3333333333333 0.0 0.0
   (input=al.in, ouput=al.out)

2) make a sigma-GGA spin-polarized (nspin=2) self-consistent calculation
   for an isolated O atom by specifying the occupancies of each band in
   each spin channel (for each k-point: only gamma in this example):
   1.0 1.0 1.0 1.0 0.0 0.0 
   1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0 
   (input=O.in, output=O.out)

3) the sama as in point 2), but with the gamma version of the code.
   (input=O_gamma.in, output=O_gamma.out)