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6

You can start with this bash script for Aluminum to begin Note: Make sure to fix two quantities while changing third one among INCAR,KPOINTS,POSCAR Lattice optimization for i in `seq -w 4.01 0.01 4.05` # change the range needed do cat <<EOF >POSCAR Al bulk FCC $i 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0 1 direct 0.0 0.0 0.0 EOF mkdir $i cp INCAR $i/ cp ...


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This is not a direct answer to your question, but instead the description of a resource that you can use to learn about high symmetry points and paths of any structure (including your orthorhombic lead halide perovskite). Website: SeeK-path Short description: it allows you to upload a crystal structure (in many formats, including QE, VASP, CASTEP, cif), and ...


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