[Pw_forum] example25 and LDA+U forces
Kevin Chan
kchan at civet.berkeley.edu
Tue Aug 22 02:00:58 CEST 2006
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
More information about the Pw_forum
mailing list