[Pw_forum] mixing_fixed_ns in LDA+U calculation

[Han Hsu]

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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