mirror of https://gitlab.com/QEF/q-e.git
117 lines
3.0 KiB
Plaintext
Executable File
117 lines
3.0 KiB
Plaintext
Executable File
# 1. q-points are in units of 2*\pi/a
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# 2. If you use cartesian for q-points then leave basis vectors unchanged
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# 3. q-points for FCC and BCC lattices are well-known in Cartesian and
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# there is no need to use basis vectors (so leave basis vectors unchanged)
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# 4. Otherwise you should provide correct basis vectors and
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# q-vectors wrt basis vectors (as "crystal" in scf-file)
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#
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# Basis vectors and vortex coordianates are due to Bradley, Cracknell Textbook
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# Except Simple cubic, Face Centered Cubic, Body Centered Cubic which are Cartesian
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cell=`head -1 $FC_name.fc | cut -c 9-11 `
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echo $cell
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if [ $cell == 0 ]; then
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if [ ! -f Generic]; then
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echo 'You should define basis vectors and high symmetry points manually'
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echo 'If you choose coordinates of these points in Cartesian '
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echo 'then you can choose a diagonal unitary matrix'
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exit
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fi
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cp $PLOT_DIR/Include/Generic K_points
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echo 'Manually given basis vectors and high symmetry k-points coordinates'
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elif [ $cell == 1 ]; then
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cp $PLOT_DIR/Include/Cubic_SC K_points
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echo 'Simple cubic'
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elif [ $cell == 2 ]; then
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cp $PLOT_DIR/Include/Cubic_FCC K_points
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echo 'Face Centered Cubic'
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elif [ $cell == 3 ]; then
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cp $PLOT_DIR/Include/Cubic_BCC K_points
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echo 'Body Centered Cubic'
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elif [ $cell == 4 ]; then
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c2a=`head -1 $FC_name.fc | cut -c 34-44 `
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c2a1=`echo "scale=8; 1./$c2a" | bc -l `
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cp $PLOT_DIR/Include/Hexagonal Kpts_tmp
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sed 's/XX/'$c2a1'/g' Kpts_tmp > ./K_points
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mv Kpts_tmp
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echo 'Hexagonal or Trigonal P'
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elif [ $cell == 5 ]; then
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echo 'Rhombohedrical, Trigonal R is not implemented yet'
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exit
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elif [ $cell == 6 ]; then
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c2a=`head -1 $FC_name.fc | cut -c 34-44 `
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c2a1=`echo "scale=8; 1./$c2a" | bc -l `
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cp $PLOT_DIR/Include/Tetragonal_Simple Kpts_tmp
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echo $c2a
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sed 's/XX/'$c2a1'/g' Kpts_tmp > ./K_points
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mv Kpts_tmp
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echo 'Simple Tetragonal'
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elif [ $cell == 7 ]; then
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echo 'Body Centered Tetragonal is not implemented yet'
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exit
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elif [ $cell == 8 ]; then
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b2a=`head -1 $FC_name.fc | cut -c 23-33 `
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c2a=`head -1 $FC_name.fc | cut -c 34-44 `
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b2a1=`echo "scale=8; 1./$b2a" | bc -l `
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c2a1=`echo "scale=8; 1./$c2a" | bc -l `
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cp $PLOT_DIR/Include/Orthorhombic_Simple Kpts_tmp
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echo $b2a
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echo $c2a
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sed 's/XX/'$b2a1'/g' Kpts_tmp > ./Kpts_tmp1
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sed 's/YY/'$c2a1'/g' Kpts_tmp1 > ./K_points
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rm -f Kpts_tmp Kpts_tmp1
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echo 'Simple Orthorhombic'
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elif [ $cell == 9 ]; then
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echo 'Base Centered Orthorhombic is not implemented yet'
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exit
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elif [ $cell == 10 ]; then
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echo 'Face Centered Orthorhombic is not implemented yet'
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exit
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elif [ $cell == 11 ]; then
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echo 'Orthorhomic Body Centered is not implemented yet'
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exit
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elif [ $cell == 12 ]; then
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echo 'Monoclinic system is not implemented yet'
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exit
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elif [ $cell == 13 ]; then
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echo 'Monoclilic Base Centered is not implemented yet'
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exit
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elif [ $cell == 14 ]; then
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echo 'Triclinic system is not implemented yet'
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exit
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fi
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