HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
HANDS-ON TUTORIAL ON THE PWscf/FPMD/CP ... - democritos
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• Select the appropriate unit-cell• Input the atomic coordinates• Choose and download the pseudopotentials• Determine a suitable k-point sampling & smearing• Select the size of the basis set• …