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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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