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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• Edit the script filerun-al.scmodifying the variables IBRAV and NAT so that to obtain asimple cubic supercell with 4 atomsIBRAV=?, …,Exercise 1: cubic supercell• Run a self-consistent calculation for bulk Al (al.fcc.in)run-al.fccrun-al.fcc is a script containing the input file al.fcc.inand producing the output file al.fcc.out• Write down the total energy: it will be used in the following asreferenceNAT=?