[Q-e-developers] metaGGAs and SCAN update

[Vigil-Fowler, Derek]

Hi Davide,
      Many thanks for submitting the patch and showing your results with
Si. I will wait to hear more about your work on SCAN. For now, I will use
the code provided by Hsin-Yu Ko that works with QE 5.1 since it has the
SCAN + vdw functionality that I need at present.

      Thanks for all your help!

-Derek

On 3/26/17, 6:55 AM, "Davide Ceresoli" <davide.ceresoli at cnr.it> wrote:

>Dear Derek,
>     this patch I've committed today is mandatory for using
>meta-GGAs in pw.x. I've successfully computed band structure
>of silicon with TPSS and the non-self-consistent TB09 meta-GGA.
>I've written four lines of explanation, see forwarded email.
>
>I'm trying to add support for SCAN, but libXC crashes. I need
>to investigate more.
>
>Good luck with your calculations,
>     Davide
>
>
>
>-------- Forwarded Message --------
>Subject: [Q-e-commits] r13435 - in trunk/espresso: Modules PP/src PW/src
>Date: Sun, 26 Mar 2017 10:50:59 +0200
>From: dceresoli <dceresoli at qeforge.qe-forge.org>
>Reply-To: Quantum ESPRESSO svn commit messages <q-e-commits at qe-forge.org>
>To: q-e-commits at qe-forge.org
>
>Author: dceresoli
>Date: 2017-03-26 10:50:57 +0200 (Sun, 26 Mar 2017)
>New Revision: 13435
>
>Modified:
>    trunk/espresso/Modules/funct.f90
>    trunk/espresso/PP/src/postproc.f90
>    trunk/espresso/PP/src/punch_plot.f90
>    trunk/espresso/PW/src/io_rho_xml.f90
>    trunk/espresso/PW/src/potinit.f90
>    trunk/espresso/PW/src/v_of_rho.f90
>Log:
>Now it's possible to restart correctly a metaGGA calculation, hence
>compute 
>bands and DOS.
>
>If the mGGA funcional is a potential-only (i.e. TB09), perform first a
>SCF 
>calculation
>with input_dft='pbe+meta' (or 'lda+meta'), then a NSCF calculation with
>input_dft='tb09'.
>
>You can plot the kinetic energy density tau, with plot_num=22.
>Documentation will be
>updated next week.
>
>
>