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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
