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Modeling steps:  1: Make all crystals into rectangular cubes (diamonds should also be converted into rectangular shapes). Get two lattice parameters a1, b1, c1; a2, b2, c2 (Note C is generally not needed)  2: Find the least common multiple of the lattice parameter. Note: This common multiple is relative. For example, the common multiple of 4 and 5 is 20, and the common multiple of 3.8 and 5.1 is also 20.  3: Obtain the least common multiples a, b, and c of the three lattice parameters respectively (because c is generally not needed, so ignore)  4: expand the package of crystal 1 (a/a1, b/b1); expand the package of crystal 2 (A/a2, b/b2)  5: Build a sufficiently large crystal (without atoms) (Note that the a-axis of the newly created crystal lattice should be slightly larger than any a-axis (for example, larger than 0.5a) after you expand the package, Same for b, c at random  6: copy crystal 1 to enter, copy crystal 2 to enter, and separate the interface bet...

xEspresso is a great tool to combine between Quantum ESPRESSO Calculator and Atomic Simulation Environment (ASE). Currently, the xEspresso can deal with All QE packages Spin-polarized calculation LD(S)A+U NEB plotting To install xEspresso code, please follow the instruction from author on Github. Example: NEB plotting Al PDOS  Original source:  https://github.com/superstar54/xespresso Developer email: Xing Wang (xingwang1991@gmail.com)

Herein, I provide some tips and tricks to geometry convergence. I am using Quantun Espresso ver 6.7. All the following suggestion are collected from Internet sources and experts. The original source is given at the end of this post. ---- From SUNCAT - Stanford Submitted by Andrew Doyle on Fri, 06/17/2016 - 12:22pm ASE-Quantum Espresso Try adjusting the smearing method (default is based on a Fermi-Dirac distribution).  Other options are listed  here , but generally Gaussian smearing is a good idea. calc = espresso( ...      smearing= 'gauss' ,      ...)   The default mixing parameters are quite aggressive, and will often fail for more heterogeneous systems (alloys, oxides, et cetera).  They are passed to ASE-Espresso in a dictionary with defaults shown below: calc = espresso(...      convergence = { 'energy' : 1e-6 ,                ...

 This page contains a number of links to resources that I find useful.          Quantum Espresso : The open-source DFT calculations           Materials Project : Structure lookup           Colby Energy Converter : conversions of energy units         QE input generator : Generate input file for QE           Unit Conversions : Value conversions for QE input If you have a good resource, please leave a comment. I will update as soon as possible.