[Pw_forum] example25 and LDA+U forces

[Kevin Chan]

Dear Stefano,

This is a long-delayed reply to your message on 21 Jul 2006.  Thanks very 
much for your explanation.  I updated to espresso-3.1.1 and got the same 
results as yours and the reference files for example25.  So things make 
sense.

I was previously using espresso-3.1, for which my results did match the 
reference files in that version.  But it looks like the 
starting_ns_eigenvalue was set differently from version 3.1.1:
3,1
<     starting_ns_eigenvalue(5,2,2) = 1.d0
<     starting_ns_eigenvalue(5,1,3) = 1.d0
3.1.1
>     starting_ns_eigenvalue(3,2,2) = 1.d0
>     starting_ns_eigenvalue(3,1,3) = 1.d0

This gives totally different results, for example in 3.1:
feo_user_ns.out, gamma
spin-up
     -8.7970  -7.5699   1.9772   3.8697   3.8697   5.8105   5.8105   6.4562
      7.7598   7.7779   7.7779   8.5005   8.5005  10.5601  10.5601  11.5452
     12.6406  13.4449  13.4449  19.8736
      Fermi energy 10.5885 ev
      correction for metals     =    -0.00404010 ryd

This was the source of my confusion.

Regards,
Kevin