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• Have a look at the script file run-al.tet• Modify the variables IBRAV and NAT so that to obtain atetragonal supercell with 2 atomsIBRAV=??, celldm(1) =5.3033,celldm(3) = ??, NAT=??• Specify the (alat) instructionATOMIC_POSITI<strong>ON</strong>S (alat)• Add the coordinates of the second atom in units of alatAl ?? ?? ??
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