[Pw_forum] Calculating Hubbard U
glaweh at physik.fu-berlin.de
Fri Mar 3 19:19:22 CET 2006
On Fri, Mar 03, 2006 at 12:51:37PM -0500, Matteo Cococcioni wrote:
> >but re-running with a changed hubbard_alpha($atom) seems to have no effect,
> >though setting hubbard_alpha(1)=0.1 in the input, pw.x keeps running with
> >alpha=0 (at least this is what it writes on STDOUT). Does pw.x read this
> >the files in 'outdir' ?
> Dear Henning,
> make sure your restart_mode is set to "from_scratch" even when you restart
> with a finite value of Hubbard_alpha. Otherwise (I think) the code reads
> the restart file and doesn't realize that you have changed Hubbard_alpha.
> let us know how it goes.
restart_mode was set to 'from_scratch'; pw.x seems to get the
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