[Pw_forum] the wave function after scf calculation

[Lorenzo Paulatto]

On Gio, Luglio 3, 2008 13:46, meisam aghtar wrote:
>  Dear all
>   how can i get the converged wave function in a scf calculation?

Dear Meisam,
you don't have one wavefunction, but one Kohn-Sham single-particle
wavefunction per kpoint per band. You can use pp.x to extract them after
the calculation is finished.

Please see the pp.x documentation for details (espresso/Doc/INPUT_PP for
Q.E 3.x, espresso/Doc/INPUT_PP.html for qe 4.0)

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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