[Pw_forum] the wave function after scf calculation
Lorenzo Paulatto
paulatto at sissa.it
Thu Jul 3 14:14:15 CEST 2008
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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