[Pw_forum] Fixing starting starting_ns_eigenvalue

[Stefano de Gironcoli]

I think this is a bug ...

The initial value of ns should be overwritten by the input request...
A simple way to obtain this should be to replace, in electrons.f90, the line

             IF ( first .AND. istep == 0 .AND. &
                 starting_pot == 'atomic' ) CALL ns_adj()
by

           IF ( first .AND. istep == 0 .AND. &
                 starting_pot == 'atomic' ) CALL ns_adj() ;  rhoin%ns = 
rho%ns

I updated the cvs version.

stefano


On 03/29/2011 06:55 PM, Giovani Faccin wrote:
> Dear Gabriele,
>
> Yes, I tried mixing_fixed_ns. The problem is that this command fixes the
> initial occupation during all the run, not the occupation imposed on step 2
> with starting_ns eigenvalues. I'm attaching an example input and output file
> that shows this happening.
>
> As you can see on the output.txt file, after iteraction 1 the program
> inserts the eigenvalues I wanted on atom 1 spin2 and atom 2 spin2. However,
> just after this it prints:
>
>
> RESET ns to initial values (iter<= mixing_fixed_ns)
>
> on every new iteration. Looking at the end of the calculation, you can see
> that the final states are exactly the default states from step 0. In other
> words, it overwrites the eigenvalues defined by starting_ns eigenvalues,
> placing the default initial occupations instead. Perhaps an "if" clause
> could be added to the code to manage situations when both mixing_fixed_ns
> and starting_ns eigenvalues are defined by the user? Or maybe I'm doing this
> all wrong?
>
> Regards,
>
> Giovani Faccin
>
> IFGW/Unicamp-Brazil
>
>
>
>
>
> 2011/3/29 Gabriele Sclauzero<sclauzer at sissa.it>
>
>> Dear Giovani,
>>
>>      have you tried with mixing_fixed_ns?
>>
>>      Could you please provide your affiliation?
>>
>>
>> Regards,
>>
>>
>> GS
>>
>> mixing_fixed_ns
>> Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto:
>>
>> Hi all!
>>
>> Is it possible, in a LDA+U calculation, to fix the starting_ns eigenvalues
>> for the entire calculation run, instead of just the second interaction?
>>
>> Specifically, I'd like to be able to track how a certain electronic
>> configuration's associated energy varies when other parameters (ex: atomic
>> distances) change. But in order to do that, I need to be able to impose
>> specific electronic configurations for the system, even if those
>> configurations are not the global energy mininum.
>>
>> Can that be done in QE?
>>
>> Thanks!
>>
>> --
>> Giovani
>>
>>
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>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> *   PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
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>
>
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