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	Updated refences for PW examples and smearing option changed from	2017-02-07 12:35:50 +00:00
README	example11 and example13 moved to PW/examples/example05 and	2012-01-09 13:34:09 +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 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)