[Pw_forum] Calculating Hubbard U

[Matteo Cococcioni]

Dear Henning

I made some tests with your inputfiles and realized that the problem is 
due to the fact that a file.save (a restart file) is left in tmpdir by 
the scf run and is read by the code when you start your run with alpha =/= 0.
Just try to remove it or rename it and you should get things working.
It seems to me also that this problem has disappeared in most recent 
versions of the code (cvs) but I didn't do extensive tests on this.
Hope this helps.

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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