[Q-e-developers] confirm interpretation on c_bands and suggest references on QE

[Paolo Giannozzi]

On Dec 2, 2011, at 8:40 , Jun Liu wrote:

> I understand the subroutine c_bands() the following way

correct, but you should focus on the Davidson solver rather than
the CG solver (it is much slower and should be used ony if Davidson
has problems or if RAM is tight)

> [...] recommend some references on which the -notation- and - 
> formulae- used by the code are closely based.

there are no such references. The closest approximations are the QE  
paper:
   J. Phys. Condens. Matter 21, 395502 (2009), http://stacks.iop.org/ 
0953-8984/21/395502
and for parallelism:
   J. Chem. Phys. 120, 5903 (2004) http://www.fisica.uniud.it/ 
~giannozz/Papers/JCP_57.pdf
   Nuovo Cimento C 32, 49 (2009) http://www.fisica.uniud.it/~giannozz/ 
Papers/rimini08.pdf

P.
--
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222