[Q-e-developers] metaGGAs and SCAN update

[Davide Ceresoli]

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.



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