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Advanced Solid State Physics | |
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Quantum EspressoQuantum Espresso is a collection of programs that calculate some properties of crystals. The starting point for most calculations is the program pw.x which calculates the electronic band structure. The basic program has a text input and output. This means you need to create a text file in a specific format that specifies parameters like the Bravais lattice, the atomic positions, and the precision to which the calcuation is performed. This input file is passed to to the program which then produces a text output file that contains the band structure. This output file can be used by other programs to plot the band structure or to calculate the electronic density of states. The output of pw.x can also be given to a program that will calculate the forces between the atoms. The output of that program can passed to another program that will calculate the phonon dispersion relations. Installation
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