[Pw_forum] Calculating Hubbard U

[Matteo Cococcioni]

Dear Henning

could you please post your input files?

Matteo

On Fri, 3 Mar 2006, Henning Glawe wrote:

> 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
>>> from
>>> 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
> hubbard_alpha(1)=0 anyways...
>
> -- 
> c u
> henning
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