[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

WF kalamaillist at gmail.com
Tue Nov 15 14:52:40 CET 2011

> Actually, wavefunctions are not needed for DOS calculations, but they are
for projected-DOS ones. For calculations with bands.x, you will need
wavefunctions only in conjunction with the lsym=.TRUE. option.
Other standard calculations that require wavefunctions are, for instance,
LDOS (and STM images), Wannier function analysis and maybe others. Also,
sometimes you may want to use the final charge and wavefunctions as a
starting guess for a successive calculation with pw.x.

Thank you very much for these detailed explanation. 

> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
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Wu F,
College of Chemistry and Molecular Engineering, Peking University.

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