This version supports the SCAN functional through LIBXC.

# How to compile our QE version with LIBXC

1) Clone both QE and Libxc repositories

  $ git clone [email protected]:marcoscaa/qe-car_group_mirror.git 

  $ git clone [email protected]:marcoscaa/libxc-car_grp_mirror.git 

2) You need to compile libxc before compiling QE. Go to the libxc folder and
     compile the library using:

  $ ./autogen.sh
  $ ./configure --prefix=PATH/TO/LIBXC
  $ make
  $ make install

3) Now, run the configure script in the QE folder:

  $ ./configure

4) You will have to change the make.sys file yourself in order to link libxc to QE.
   Inside make.sys, add

   4.1. MANUAL_DFLAGS  = -D__LIBXC
   4.2. LD_LIBS        = -lstdc++ -LPATH/TO/LIBXC/lib -lxcf90 -lxc

5) Now, you're ready to compile the code. Please note that SCAN is only available
   in PW and CP code. If you want to compile PW, just run (parallel make should
   work):

  $ make -j 4 pw

6) In your input file (CP or PW), add the following line in the &SYSTEM section:
 
   input_dft='SCAN'

****** KNOWN LIMITATIONS ******

1) Our implementation does not support ultrassoft pseudopotentials.

2) Analytical stress tensor in PW does not work with pseudopotentials with non-
    linear core correction

3) We still don't have metagga pseudopotentials. We are currently using PBE pseudo.

**********************************

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: 
opEn-Source Package for Research in Electronic Structure, Simulation, 
and Optimization), promoted by the IOM-DEMOCRITOS National Simulation Center 
of the Italian CNR (http://www.democritos.it). 

Quick installation instructions for the impatient:
   ./configure [options]
   make all

############
Please note that in order to use SCAN, you should include some 
lines to the make.sys file. Please check the example script (make.sys.libxc).
############

("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.