isolated system with k-points restart results are NOT CONSISTENT with CPMD and abinit!
Modified source code of QuantumESPRESSO 5.3.0 for alchemy purpose. The detailed comparison can be visualized by github compare branch.
Reference calculation: To save restart files for reference run, use 'ALCHEMY' directive with keyword 'reference', i.e. add "ALCHEMY reference" to pw.x input file
Alchemy prediction: To restart calculations for alchemy prediction, use 'ALCHEMY' directive with keyword 'prediction', i.e. add "ALCHEMY prediction" to pw.x input file This requires restart files from reference run. Note: full k-point mesh is necessary if the symmetry of reference calculation and prediction calculation are different.
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 ("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.