From cf3f3b87901fc79c7165a212610a199d3eb45242 Mon Sep 17 00:00:00 2001 From: Kane Shenton Date: Mon, 16 Sep 2024 15:39:12 +0100 Subject: [PATCH] bs to spectral fix --- docs/workshop/02_bands_dos.md | 8 ++++---- docs/workshop/07_xc.md | 4 ++-- docs/workshop/bandstructure.tgz | Bin 1993 -> 2077 bytes 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/workshop/02_bands_dos.md b/docs/workshop/02_bands_dos.md index 2f4c4e6..74be325 100644 --- a/docs/workshop/02_bands_dos.md +++ b/docs/workshop/02_bands_dos.md @@ -46,7 +46,7 @@ task : bandstructure The .cell file requires a path through the Brillouin Zone along which you want the bandstructure to be plotted: ``` -%BLOCK BS_KPOINT_PATH +%BLOCK spectral_kpoint_path 0.0000 0.00000 0.00000 ! G 0.0000 0.00000 0.50000 ! A @@ -56,7 +56,7 @@ The .cell file requires a path through the Brillouin Zone along which you want t 0.0000 0.50000 0.00000 ! M 0.0000 0.50000 0.50000 ! L -0.3333 0.66667 0.50000 ! H -%ENDBLOCK BS_KPOINT_PATH +%ENDBLOCK spectral_kpoint_path ``` Run CASTEP using: @@ -66,7 +66,7 @@ $ castep-mpi mpirun -np 16 castep.mpi graphite Once the CASTEP calculation has finished a `graphite.bands` file will be present in the directory. A band structure plot can be viewed by using the dispersion.pl tool. ``` -$ castep-serial dispersion.pl -xg -bs -symmetry hexagonal graphite.bands +$ castep-serial dispersion.pl -np -xg -bs -symmetry hexagonal graphite.bands | xmgrace - ``` The `-xg` option tells dispersion.pl that you are using grace to plot the band structure, the `-bs` option tells the script that you want to plot using CASTEP output files, the `-symmetry hexagonal` option labels the high symmetry points on the bands structure plot. @@ -105,7 +105,7 @@ Run the iron computation using CASTEP and plot the band structure for iron using ## Iron's Density of States -To plot the density of states of iron, we need to run CASTEP again, instead of computing the band structure along a high symmetry line, we compute it on a grid. To your Fe.cell file, remove the bs_kpoint_path block and replace it with: +To plot the density of states of iron, we need to run CASTEP again, instead of computing the band structure along a high symmetry line, we compute it on a grid. To your Fe.cell file, remove the spectral_kpoint_path block and replace it with: ``` BS_KPOINT_MP_GRID 12 12 12 diff --git a/docs/workshop/07_xc.md b/docs/workshop/07_xc.md index 7f08171..0c2096b 100644 --- a/docs/workshop/07_xc.md +++ b/docs/workshop/07_xc.md @@ -72,13 +72,13 @@ Amend this to say: 5. We will also need to set up an appropriate k-point path for the band structure calculation. 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