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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Exercise 2: tetragonal supercell• Run the self consistent calculation (input= al.tet.in)run-al.tet• Compare the total energy (output in al.tet.out) with thereference one calculated in Example1 (al.fcc.out)grep ! ../Ex1/al.fcc.outgrep ! al.tet.outwhy do they differ? What can you learn from the energydifference between the two?