[Pw_forum] zero activation energy in NEB calculations

Dear all I am doing NEB calculation to find the MEP between two states using version neb-5.0.2. First, I want to get the path trajectory using no-CI and after 10-15 iterations, if the path trajectory is stabilized, I will use CI. But after 2nd iteration, the calculation is showing zero activation

[Pw_forum] High Ecut for Ultrasoft PPs

at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/8aa3270c/attachment.html

[Pw_forum] High Ecut for Ultrasoft PPs

0.50 0.00 0.50 O 0.00 0.50 0.50 K_POINTS (automatic) 8 8 8 0 0 0 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/f7f1cdb3/attachment.html

[Pw_forum] The occupation of orbitals.

-- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/8cce2e57/attachment.html

[Pw_forum] phonon parallelism

this? Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/4a7509fd/attachment.html

[Pw_forum] High Ecut for Ultrasoft PPs

On 16/04/2014 11:29, Zarah Baiyee wrote: > Dear all, > > I am studying a BaFeO3 perovskite structure, and I am struggling with > the convergence, primarily the Ecut WFC convergence. > > So far I have used a variety of PPs for this structure, yet cannot get a > sensible convergence for the Ecut

[Pw_forum] parallel computing -reg.

. of Theoretical Physics?Madurai Kamaraj Universit**y* *__* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/2bb4dcc2/attachment.html

[Pw_forum] phonon parallelism

l University 1400 Townsend Drive, Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/2a2b87ad/attachment.html