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+ +rsgrad band can plot the band structure from PROCAR and OUTCAR.
$ rsgrad band -h
+rsgrad-band
+Plot bandstructure and projected bandstructure
+
+USAGE:
+ rsgrad band [OPTIONS]
+
+OPTIONS:
+ -c, --config <CONFIG>
+ Band structure plot configuration file path
+
+ --colormap <COLORMAP>
+ [default: jet]
+
+ --efermi <EFERMI>
+ Set the E-fermi given from SCF's OUTCAR and it will be the reference energy level
+
+ --gen-template
+ Generate band structure plot configuration template
+
+ -h, --help
+ Print help information
+
+ --htmlout <HTMLOUT>
+ Save the band structure plot as HTML [default: band.html]
+
+ -k, --kpoint-labels <KPOINT_LABELS>
+ Symbols for high symmetry points on the kpoint path
+
+ --ncl-spinor <NCL_SPINOR>
+ [possible values: X, Y, Z]
+
+ --outcar <OUTCAR>
+ OUTCAR path [default: ./OUTCAR]
+
+ --procar <PROCAR>
+ PROCAR path [default: ./PROCAR]
+
+ --show
+ Open the browser and show the plot immediately
+
+ --to-inline-html
+ Render the plot and print the rendered code to stdout
+
+ --txtout-prefix <TXTOUT_PREFIX>
+ Save the raw data of band structure [default: band_raw]
+
+ --ylim <YLIM> <YLIM>
+ Set the y-range of the plot [default: "-1 6"]
+# rsgrad Band plot configuration in toml format.
+# multiple tokens inside string are seperated by whitespace, if you
+
+# kpoint-labels = ["G", "K", "M", "G"] # should be consistant with the boundaries in KPOINTS
+procar = "PROCAR"
+outcar = "OUTCAR"
+txtout-prefix = "band_raw"
+htmlout = "band.html"
+# segment-ranges = [[1, 40], [41, 80], [81, 120]] # if commented, rsgrad will find the boundaries by judging if k[i] == k[i+1]
+# ncl-spinor = "Z" # for vasp_ncl calculation
+# colormap = "jet" # the colormap specified to plot ncl-band
+# efermi = 0.0 # if commented, rsgrad will read the efermi from OUTCAR, but if may be slightly different from scf's
+# ylim = [-1, 6]
+
+# [pband.plot1]
+# spins = "up down" # "u d" are also ok, for ncl system, "tot x y z" are available
+# atoms = "1 3..7 -1" # which atoms to project on, if commented, all atoms are selected
+# orbits = "s px dxy" # which orbits to project on, if commented, all orbits are selected
+# color = "red" # the color of marker
+Simply run rsgrad band can plot the band structure.
$ rsgrad band
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Reading fermi level and lattice data from "./OUTCAR"
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Reading band data from "./PROCAR"
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Found Fermi level: 12.7626, shifting eigenvalues ...
+[2022-07-14T18:40:18Z WARN rsgrad::commands::band] No k-point labels found, use empty labels instead
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Plotting raw bands ...
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Writing Bandstructure to "band.html"
+[2022-07-14T18:40:18Z INFO rsgrad::commands::band] Writing raw band data to "band_raw.txt"
+[2022-07-14T18:40:18Z INFO rsgrad] Time used: 79.644034ms
+There may be a warning reminds you provide the labels of each high-symmetry point.
+rsgrad identifies high-symmetry points by calculate the difference of consecutive k-points.
+If the difference equals zero, these two points are labelled as one high-symmetry point.
For example:
+...
+k-point 38 : 0.0000 0.0256 0.0000
+k-point 39 : 0.0000 0.0128 0.0000
+k-point 40 : 0.0000 0.0000 0.0000
+k-point 41 : 0.0000 0.0000 0.0000
+k-point 42 : -0.0085 0.0171 0.0000
+k-point 43 : -0.0171 0.0342 0.0000
+...
+k-point 40 and k-point 41 are same, thus be identified as one high-symmetry point. Each of the high-symmetry
+points need a label. You may either left the --kpoint-labels empty or provide the correct labels seperated
+by white spaces. Sometimes it may produce wrong band structure due to the special k-point path like
kpoints for bandstructure L-G-X-U K-G
+ 10
+line
+reciprocal
+ 0.50000 0.50000 0.50000 1
+ 0.00000 0.00000 0.00000 1
+
+ 0.00000 0.00000 0.00000 1
+ 0.00000 0.50000 0.50000 1
+
+ 0.00000 0.50000 0.50000 1
+ 0.25000 0.62500 0.62500 1
+
+ 0.37500 0.7500 0.37500 1
+ 0.00000 0.00000 0.00000 1
+The end of third segment (0.25000, 0.62500, 0.62500) and the beginning of fourth segment (0.37500, 0.7500, 0.37500) +are not consistent, which produces wrong k-path, leading to wrong band structure:
+ + +To solve this issue, you need to try the configuration file.
+With the configuration in the following
+kpoint-labels = ["L", "Γ", "X", "U|K", "Γ"]
+procar = "PROCAR"
+outcar = "OUTCAR"
+txtout-prefix = "pband_raw"
+htmlout = "pband.html"
+segment-ranges = [[1, 10], [11, 20], [21, 30], [31, 40]]
+
+[pband.Si-p-orbit]
+orbits = "px py pz"
+color = "red"
+and run rsgrad -c pband.toml
$ rsgrad band -c pband.toml
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Reading porjected band configuration fomr Some("pband.toml")
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Reading fermi level and lattice data from "OUTCAR"
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Reading band data from "PROCAR"
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Found Fermi level: 12.7626, shifting eigenvalues ...
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Plotting raw bands ...
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Plotting projected bands ...
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Writting projected band Si-p-orbit to "pband_raw_Si-p-orbit.txt" ...
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Projected band plot time usage: 1.220401ms
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Writing Bandstructure to "band.html"
+[2022-07-14T18:41:02Z INFO rsgrad::commands::band] Writing raw band data to "pband_raw.txt"
+[2022-07-14T18:41:02Z INFO rsgrad] Time used: 77.804627ms
+then it produces
+ + +For the results produced by vasp_ncl, rsgrad supports plotting the \(z\) (\(x\) and \(y\) are also OK) projection to
+analyze the spin angular moments.
kpoint-labels = ["M", "Γ", "K", "M"]
+procar = "PROCAR"
+outcar = "OUTCAR"
+txtout-prefix = "band_ncl_raw"
+htmlout = "band_ncl.html"
+segment-ranges = [[81, 120], [1, 40], [41, 80]]
+ncl-spinor = "Z"
+colormap = "jet"
+then it produces
+ + + +{*Bf6HTLMWZm1^tQ?tU@G+e*?FImo8W!qU
zxGF!mQnQuOZSP&=IS3LM%p^z8RJTEr`hUy}h;*1^l;`Z}P;i|y