Tutorials on Quantum Espresso (QE) and embedded QE (eQE)
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1_md - demonstrates computing 50 steps of MD for ethylene molecule with QE package and also MD for CO2
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2_delta-scf - demonstrates how to fix the occupation numbers and perform the delta-SCF calculations of the excited states for ethylene molecule of course
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3_pdos demonstrates how to compute pDOS and post-process it using Libra is the fresh setup for more complex system, similar to ex3, also demonstrates the nscf calculations (for pDOS calculations, but only internally by QE)
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4_normal_modes - is a demonstration of the normal modes calculations with QE
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5_interactive_qe - running QE from the Jupyter notebook
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6_nac_workflow - NAC calculations with QE
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7_eqe_nacs - example of how to use the
nonadiabaticbranch of eQE for computing time-overlaps