[Pw_forum] mixing_fixed_ns in LDA+U calculation

[Stefano de Gironcoli]

Dear Han Hsu,
      I think the code behave as you want even if it does not print any 
reassuring message...
      in  PW/electrons.f90 you can find the following bit of code:
===
       IF ( lda_plus_u )  THEN
           !
           hwf_energy = hwf_energy + eth
           !
           IF ( iverbosity > 0 .OR. first ) CALL write_ns()
           !
           IF ( first .AND. istep == 0 .AND. &
                startingpot == 'atomic' ) CALL ns_adj()
           IF ( iter <= niter_with_fixed_ns ) rho%ns = rhoin%ns
           !
        END IF
 ====
     ... so you can see that the code print the current "output" value 
of the ns variable (the values computed from the current estimate of the 
wavefunctions) but then reset it to the initial value for the number of 
iterations required.
     I'll add a line of output stating this fact in the cvs version but 
it should be OK.
     best regards,
     Stefano de Gironcoli -- SISSA and DEMOCRITOS

Han Hsu wrote:
> Dear Pwscf users,
>
> I am currently running some LDA+U calculations, and have a question about
> specifying mixing_fixed_ns in the input file.
>
> In my scf calculation, I specicied starting_ns_eigenvalue to some value I
> wanted, and also specifed mixing_fixed_ns trying to fix the occupation ns
> values for several iteratioins. However, when checking the *.scf.out file,
> I only see "Modify starting ns matrices according to input values" once,
> right after the first iteratioin is completed. Then the occupation numbers
> in the following iteartions are not the same as what I have already
> specified.
>
> I am thus wondering how I can see and be sure that the ns values were
> fixed for mixing_fixed_ns iterations. No matter how many times I
> requested, I only saw the message "Modify starting ns matrices according
> to input values" for once.
>
> I appreciate any reponses and hints. Thanks!
>
> Han
>
> *******************************************************
> Han Hsu, Ph.D.
> Postdoctoral Associate
> Department of Chemical Engineering & Materials Science
> University of Minnesota
> http://www.cems.umn.edu/~hsuhan
> *******************************************************
>
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