[Pw_forum] how to expolit the parallelism

[Paolo Giannozzi]

On Sat, 2014-04-19 at 16:47 +0100, Davide Tiana wrote:

> Looking on the output I can only have the dense one:

> Dense  grid:  1142409 G-vectors     FFT dimensions: ( 108, 108, 192)
> 
> how can I know the smooth dimensions?

if you do not specify ecutrho > 4*ecutwfc, Smooth grid = Dense grid

> 2) band parallelisation:
> is it worthy?

currently no, unless you run exact exchange calculations

> I think here the number I've to look is, for instance, 56
> 
>         Kohn-Sham Wavefunctions         1.03 Mb     (   1201,   56)

during iterative diagonalization you have 2 to 4 times that value,
which is anyway small

> probably more important is it alternative and better to ntg or it can  
> be combined with it?

it can be in principle combined, but it is not worth for so few bands

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