Quantum ESPRESSO Guide Quantum ESPRESSO Guide Hi there, If you have successfully installed Quantum ESPRESSO, let's run your first unit cell. There are many ways to run QE, such as direct installation or manual installation. To RUN the simulation, you can use a script or manual RUN. SCF Run Here is one of the SCF input files to run and get the BandGap (the gap between the conduction band and valence band): &CONTROL calculation = "scf" outdir = "/home/nanolab/nanoMat/sigap/unitcell/GaP/work/" prefix = "GaP" pseudo_dir = "/home/nanolab/nanoMat/pseudo" restart_mode = "from_scratch" verbosity = 'high' / &SYSTEM ibrav = 4 a = 3.84 c = 20 nat = 2 ntyp = 2 input_dft = 'PBE' ecutwfc = 30 ecutrho = 120 occupations = 'smearin...
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