Note
Go to the end to download the full example code.
Linear Spin Wave theory¶
Tutorial tasks
Display list of all available parameters for the script.
Run the script and examine the output. Is the space group the one you would expect? If not, than try to increase
--spglib-symprecand check if it changes.Use spin directions file from the results of
magnopy.optimize-sdto execute this script.Compute magnon dispersion for the custom k-path (Use only in-plane high-symmetry points).
For the guide on the script read magnopy-lswt.
Below we give two examples that were run with the reference files from GROGU.
Two reference files can be found in the Tutorial_2/magnopy-as-a-black-box folder.
Here are the reference input files
Links for downloading reference output files can be found at the end of each section.
LSWT calculations¶
To do so run the commands
magnopy-lswt -ss GROGU -sf CrI3/reference-GROGU.txt -sd CrI3/optimize-sd-output/SPIN_DIRECTIONS.txt -hpd -of CrI3/lswt-output > console-output.txt
and
magnopy-lswt -ss GROGU -sf CrI3_U/reference-GROGU.txt -sd CrI3_U/optimize-sd-output/SPIN_DIRECTIONS.txt -hpd -of CrI3_U/lswt-output > console-output.txt
Input parameters¶
Let us go thought the parameters
-ss GROGUTells magnopy that the Hamiltonian is coming from GROGU.
-sf CrI3/reference-GROGU.txtTells magnopy where the file with the Hamiltonian is located. The path, that is given for the
-sfargument have to be either absolute or relative to the folder from which you execute the script.-sd CrI3_U/optimize-sd-output/SPIN_DIRECTIONS.txtTells magnopy to use spin directions that were computed by the optimization routine.
-of CrI3/optimize-sd-outputTells magnopy to save all output files inside the "CrI3/optimize-sd-output" folder.
-of -hpdTells magnopy to hide some of the user's private data in the output. Do not affect the calculation of magnopy, simply a decoration for the output.
> console-output.txtRedirects text output of magnopy and saves in to the file "console-output.txt", that will be created in the folder from which you executed the script. To display the text in the terminal and to save it to the file simultaneously use
| tee console-output.txtinstead.
Output files¶
After the successful completion of the script you can find several files in the output folder. Below we list all those files and give links where you can download examples of those files.
"console-output.txt"
This is the main output file of magnopy that lists the steps of the calculations, gives comments, warnings and details of the files with data that were produced and where they have been saved.
Content of "console-output.txt" for CrI3¶███╗ ███╗ █████╗ ██████╗ ███╗ ██╗ ██████╗ ██████╗ ██╗ ██╗ ████╗ ████║ ██╔══██╗ ██╔════╝ ████╗ ██║ ██╔═══██╗ ██╔══██╗ ╚██╗ ██╔╝ ██╔████╔██║ ███████║ ██║ ███╗ ██╔██╗ ██║ ██║ ██║ ██████╔╝ ╚████╔╝ ██║╚██╔╝██║ ██╔══██║ ██║ ╚██║ ██║╚██╗██║ ██║ ██║ ██╔═══╝ ╚██╔╝ ██║ ╚═╝ ██║ ██║ ██║ ╚██████╔╝ ██║ ╚████║ ╚██████╔╝ ██║ ██║ ╚═╝ ╚═╝ ╚═╝ ╚═╝ ╚═════╝ ╚═╝ ╚═══╝ ╚═════╝ ╚═╝ ╚═╝ Version: 0.2.0 ▄ ▄ Documentation: magnopy.org █▀█▀█ Release date: 10 September 2025 █▄█▄█ License: GNU GPLv3 ███ ▄▄ Copyright (C) 2023-2025 Magnopy Team ████ █ █ ████ █ Generated on 9 September 2025 at 23:5:11 ▀▀▀▀▀▀▀▀ ======================================== Comment ========================================= Source of the parameters is "GROGU". Loaded parameters of the spin Hamiltonian from the file ../reference-CrI3.txt. ====================================== Ground state ====================================== Spin directions of the ground state are provided by the user. Directions of spin vectors of the ground state and spin values are saved in file lswt/SPIN_VECTORS.txt Image of spin directions is saved in file lswt/SPIN_DIRECTIONS.html.html Order of the atoms is Name spglib_type 0Cr(l:2) 1 1Cr(l:2) 1 Classic ground state energy (E_0) is -7.231029 meV ================================== K-points and k-path =================================== Deducing k-points based on the crystal symmetry. spglib_symprec is 1.00000e-05. Space group is 12 Bravais lattice is mC Using convention of HPKOT paper. See docs of wulfric for details (wulfric.org). Full list of pre-defined high-symmetry points is saved in file lswt/HIGH-SYMMETRY_POINTS.txt Using recommended k-path: GAMMA-C|C2-Y2-GAMMA-M2-D|D2-A-GAMMA|L2-GAMMA-V2 High-symmetry points and chosen k-path are plotted in lswt/K-POINTS.html Explicit list of k-points is saved in file lswt/K-POINTS.txt ======================================= Start LSWT ======================================= Correction to the classic ground state energy (E_2) is -4.137834 meV Coefficients before one-operator terms (shall be zero if the ground state is correct) -0.00000355-0.00000139j 0.00000097+0.00000465j !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Coefficients before the one-operator terms are not zero. It might indicate that the ground state (spin directions) is not a ground state of the considered spin Hamiltonian. The results might not be meaningful. If coefficients are << 1, that might be an artifact of the finite point arithmetic and the results might be just fine. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! END OF WARNING !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Start calculations over k-points ... Done Omegas are saved in file lswt/OMEGAS.txt Plot is saved in file lswt/OMEGAS.png Deltas are saved in file lswt/DELTAS.txt Plot is saved in file lswt/DELTAS.png ================================= Finished with WARNINGS ================================="SPIN_VECTORS.txt"
This is the file with the spin directions (first three numbers in each line) and spin value (fourth number of each line) that were used as a ground state for LSWT computation. One magnetic center per line, order is the same as in the input file from GROGU.
Content of "SPIN_VECTORS.txt" for CrI3¶-0.00226056 -0.00123298 -0.99999668 1.74754033 -0.00198239 -0.00075780 -0.99999775 1.74753940
"SPIN_DIRECTIONS.html"
This file visualizes the spin directions that were used with the interactive 3D picture.
"HIGH-SYMMETRY_POINTS.txt"
This file lists labels, absolute (k_x, k_y, k_z) and relative (with respect to the reciprocal cell of the unit cell from GROGU file (r_b1, r_b2, r_b3)) coordinates of high-symmetry k-points that are chosen based on HPKOT convention and space group of the crystal. See documentation of wulfric for more details.
Content of "HIGH-SYMMETRY_POINTS.txt" for CrI3¶Label k_x k_y k_z r_b1 r_b2 r_b3 GAMMA 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y2 -0.44310193 0.25582502 0.00000000 -0.50000000 0.50000000 0.00000000 Y4 0.44310193 -0.25582502 -0.00000000 0.50000000 -0.50000000 -0.00000000 A 0.00000000 0.00000000 0.10471976 0.00000000 0.00000000 0.50000000 M2 -0.44310193 0.25582502 0.10471976 -0.50000000 0.50000000 0.50000000 V 0.44310193 0.25582502 -0.00000000 0.50000000 0.00000000 -0.00000000 V2 -0.00000000 0.51165003 0.00000000 -0.00000000 0.50000000 0.00000000 L2 -0.00000000 0.51165003 0.10471976 -0.00000000 0.50000000 0.50000000 C 0.29540128 0.51165003 0.00000000 0.33333333 0.33333333 0.00000000 C2 -0.29540128 0.51165003 0.00000000 -0.33333333 0.66666667 0.00000000 C4 0.59080257 0.00000000 -0.00000000 0.66666667 -0.33333333 -0.00000000 D -0.29540128 0.51165003 0.10471976 -0.33333333 0.66666667 0.50000000 D2 0.29540128 0.51165003 0.10471976 0.33333333 0.33333333 0.50000000 E -0.44310193 0.25582502 0.10471976 -0.50000000 0.50000000 0.50000000 E2 -0.44310193 0.25582502 0.10471976 -0.50000000 0.50000000 0.50000000 E4 0.44310193 -0.25582502 0.10471976 0.50000000 -0.50000000 0.50000000
"K-POINTS.txt"
This file lists explicit list of all k-points that were used in calculations. Their absolute (k_x, k_y, k_z) and relative (with respect to the reciprocal cell of the unit cell from GROGU file (r_b1, r_b2, r_b3)) positions and a "flat" coordinate, that was used in the dispersion plot (flat index).
Content of "K-POINTS.txt" for CrI3
k_x k_y k_z r_b1 r_b2 r_b3 flat index 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00292477 0.00506584 0.00000000 0.00330033 0.00330033 0.00000000 0.00584953 0.00584953 0.01013168 0.00000000 0.00660066 0.00660066 0.00000000 0.01169906 0.00877430 0.01519753 0.00000000 0.00990099 0.00990099 0.00000000 0.01754859 0.01169906 0.02026337 0.00000000 0.01320132 0.01320132 0.00000000 0.02339812 0.01462383 0.02532921 0.00000000 0.01650165 0.01650165 0.00000000 0.02924765 0.01754859 0.03039505 0.00000000 0.01980198 0.01980198 0.00000000 0.03509718 0.02047336 0.03546089 0.00000000 0.02310231 0.02310231 0.00000000 0.04094671 0.02339812 0.04052674 0.00000000 0.02640264 0.02640264 0.00000000 0.04679624 0.02632289 0.04559258 0.00000000 0.02970297 0.02970297 0.00000000 0.05264577 0.02924765 0.05065842 0.00000000 0.03300330 0.03300330 0.00000000 0.05849530 0.03217242 0.05572426 0.00000000 0.03630363 0.03630363 0.00000000 0.06434483 0.03509718 0.06079010 0.00000000 0.03960396 0.03960396 0.00000000 0.07019436 0.03802195 0.06585594 0.00000000 0.04290429 0.04290429 0.00000000 0.07604389 0.04094671 0.07092179 0.00000000 0.04620462 0.04620462 0.00000000 0.08189343 0.04387148 0.07598763 0.00000000 0.04950495 0.04950495 0.00000000 0.08774296 0.04679624 0.08105347 0.00000000 0.05280528 0.05280528 0.00000000 0.09359249 0.04972101 0.08611931 0.00000000 0.05610561 0.05610561 0.00000000 0.09944202 0.05264577 0.09118515 0.00000000 0.05940594 0.05940594 0.00000000 0.10529155 0.05557054 0.09625100 0.00000000 0.06270627 0.06270627 0.00000000 0.11114108 0.05849530 0.10131684 0.00000000 0.06600660 0.06600660 0.00000000 0.11699061 0.06142007 0.10638268 0.00000000 0.06930693 0.06930693 0.00000000 0.12284014 0.06434483 0.11144852 0.00000000 0.07260726 0.07260726 0.00000000 0.12868967 0.06726960 0.11651436 0.00000000 0.07590759 0.07590759 0.00000000 0.13453920 0.07019436 0.12158021 0.00000000 0.07920792 0.07920792 0.00000000 0.14038873 0.07311913 0.12664605 0.00000000 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0.12541254 0.12541254 0.00000000 0.22228215 0.11406584 0.19756783 0.00000000 0.12871287 0.12871287 0.00000000 0.22813168 0.11699061 0.20263368 0.00000000 0.13201320 0.13201320 0.00000000 0.23398121 0.11991537 0.20769952 0.00000000 0.13531353 0.13531353 0.00000000 0.23983075 0.12284014 0.21276536 0.00000000 0.13861386 0.13861386 0.00000000 0.24568028 0.12576490 0.21783120 0.00000000 0.14191419 0.14191419 0.00000000 0.25152981 0.12868967 0.22289704 0.00000000 0.14521452 0.14521452 0.00000000 0.25737934 0.13161443 0.22796289 0.00000000 0.14851485 0.14851485 0.00000000 0.26322887 0.13453920 0.23302873 0.00000000 0.15181518 0.15181518 0.00000000 0.26907840 0.13746396 0.23809457 0.00000000 0.15511551 0.15511551 0.00000000 0.27492793 0.14038873 0.24316041 0.00000000 0.15841584 0.15841584 0.00000000 0.28077746 0.14331349 0.24822625 0.00000000 0.16171617 0.16171617 0.00000000 0.28662699 0.14623826 0.25329210 0.00000000 0.16501650 0.16501650 0.00000000 0.29247652 0.14916302 0.25835794 0.00000000 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"K-POINTS.html"
This file visualizes high-symmetry k-points, k-path, reciprocal cell of the unit cell from GROGU file and reciprocal cell of the primitive cell that is associated with the detected space group and given crystal structure.
"OMEGAS.txt"
This is the file with the data of the magnon spectra. Each column is a separate magnon mode. Each line gives energies of the modes for the k-point from the same line in the "K-POINTS.txt" file.
Content of "OMEGAS.txt" for CrI3
mode 1 mode 2 1.230929e+00 2.540205e+00 1.232241e+00 2.541527e+00 1.236157e+00 2.545543e+00 1.242674e+00 2.552250e+00 1.251788e+00 2.561643e+00 1.263493e+00 2.573711e+00 1.277782e+00 2.588446e+00 1.294644e+00 2.605832e+00 1.314070e+00 2.625854e+00 1.336044e+00 2.648493e+00 1.360553e+00 2.673726e+00 1.387577e+00 2.701531e+00 1.417098e+00 2.731879e+00 1.449093e+00 2.764739e+00 1.483538e+00 2.800079e+00 1.520405e+00 2.837861e+00 1.559665e+00 2.878047e+00 1.601287e+00 2.920593e+00 1.645235e+00 2.965454e+00 1.691472e+00 3.012581e+00 1.739959e+00 3.061921e+00 1.790654e+00 3.113419e+00 1.843511e+00 3.167018e+00 1.898484e+00 3.222657e+00 1.955523e+00 3.280270e+00 2.014574e+00 3.339791e+00 2.075585e+00 3.401151e+00 2.138498e+00 3.464277e+00 2.203253e+00 3.529093e+00 2.269789e+00 3.595523e+00 2.338044e+00 3.663485e+00 2.407950e+00 3.732898e+00 2.479442e+00 3.803677e+00 2.552448e+00 3.875734e+00 2.626899e+00 3.948982e+00 2.702721e+00 4.023329e+00 2.779840e+00 4.098683e+00 2.858179e+00 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"OMEGAS.png"
This is the plot of the magnon spectra.
"DELTAS.txt"
This is k-resolved \(\Delta(\boldsymbol{k})\) term. Each line gives \(\Delta\) for the k-point from the same line in the "K-POINTS.txt" file
Content of "DELTAS.txt" for CrI3
Delta 0.000000e+00 8.125789e-06 1.624244e-05 2.434081e-05 3.241180e-05 4.044632e-05 4.843532e-05 5.636980e-05 6.424083e-05 7.203953e-05 7.975710e-05 8.738483e-05 9.491410e-05 1.023364e-04 1.096434e-04 1.168267e-04 1.238782e-04 1.307901e-04 1.375543e-04 1.441633e-04 1.506096e-04 1.568858e-04 1.629849e-04 1.689000e-04 1.746243e-04 1.801515e-04 1.854753e-04 1.905896e-04 1.954889e-04 2.001676e-04 2.046206e-04 2.088430e-04 2.128301e-04 2.165777e-04 2.200818e-04 2.233388e-04 2.263451e-04 2.290980e-04 2.315947e-04 2.338328e-04 2.358105e-04 2.375261e-04 2.389784e-04 2.401665e-04 2.410900e-04 2.417488e-04 2.421431e-04 2.422736e-04 2.421413e-04 2.417478e-04 2.410948e-04 2.401846e-04 2.390198e-04 2.376033e-04 2.359387e-04 2.340296e-04 2.318802e-04 2.294950e-04 2.268790e-04 2.240373e-04 2.209756e-04 2.176999e-04 2.142164e-04 2.105317e-04 2.066528e-04 2.025870e-04 1.983417e-04 1.939248e-04 1.893445e-04 1.846090e-04 1.797269e-04 1.747071e-04 1.695586e-04 1.642907e-04 1.589126e-04 1.534341e-04 1.478647e-04 1.422144e-04 1.364930e-04 1.307105e-04 1.248772e-04 1.190030e-04 1.130983e-04 1.071730e-04 1.012375e-04 9.530183e-05 8.937608e-05 8.347028e-05 7.759434e-05 7.175808e-05 6.597119e-05 6.024321e-05 5.458351e-05 4.900126e-05 4.350547e-05 3.810487e-05 3.280802e-05 2.762316e-05 2.255829e-05 1.762114e-05 1.281910e-05 8.159265e-06 -8.159265e-06 -5.884805e-06 -3.648407e-06 -1.450863e-06 7.070578e-07 2.824608e-06 4.901063e-06 6.935723e-06 8.927910e-06 1.087697e-05 1.278228e-05 1.464322e-05 1.645922e-05 1.822973e-05 1.995422e-05 2.163217e-05 2.326312e-05 2.484660e-05 2.638220e-05 2.786950e-05 2.930815e-05 3.069779e-05 3.203810e-05 3.332878e-05 3.456958e-05 3.576024e-05 3.690057e-05 3.799037e-05 3.902948e-05 4.001778e-05 4.095516e-05 4.184155e-05 4.267689e-05 4.346117e-05 4.419440e-05 4.487660e-05 4.550783e-05 4.608820e-05 4.661780e-05 4.709678e-05 4.752532e-05 4.790360e-05 4.823185e-05 4.851031e-05 4.873927e-05 4.891902e-05 4.904989e-05 4.913223e-05 4.916642e-05 4.915286e-05 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8.911973e-05 8.316035e-05 7.711191e-05 7.098080e-05 6.477350e-05 5.849660e-05 5.215680e-05 4.576086e-05 3.931563e-05 3.282803e-05 2.630503e-05 1.975366e-05 1.318096e-05 6.594041e-06 1.003642e-13
"DELTAS.png"
This is the plot of the \(\Delta(\boldsymbol{k})\) term.
Download the files for "CrI3/reference-GROGU.txt"¶
Download the files for "CrI3_U/reference-GROGU.txt"¶
Customizing LSWT calculations¶
Now there are at least two problems with the calculations above
Unexpected detected space group.
The space group is detected correctly, but due to the small displacements of the atomic positions during the DFT optimization the structure is distorted, thus leading to the detection of the unexpected space group. Which in turn leads to the unexpected k-path and high-symmetry k-points in the reciprocal space.
Inclusion of the "out-of plane" k-path sections.
Those sections are included even though the system is a monolayer. This is expected behavior as magnopy (through wulfric) choses full recommended k-path. One can specify custom k-path using available list of k-points.
To correct those two problems we reduce the accuracy that is used by spglib (which powers space group detection in wulfric) and specify the custom k-path with the commands
magnopy-lswt -kp "GAMMA-K-M-GAMMA|A-H-L-A" -spg-s 1e-2 -ss GROGU -sf CrI3/reference-GROGU.txt -sd CrI3/optimize-sd-output/SPIN_DIRECTIONS.txt -hpd -of CrI3/lswt-output-customized > console-output.txt
and
magnopy-lswt -kp "GAMMA-K-M-GAMMA|A-H-L-A" -spg-s 1e-2 -ss GROGU -sf CrI3_U/reference-GROGU.txt -sd CrI3_U/optimize-sd-output/SPIN_DIRECTIONS.txt -hpd -of CrI3_U/lswt-output-customized > console-output.txt
Input parameters¶
There are two extra parameter in the input
-kp "GAMMA-K-M-GAMMA|A-H-L-A"Tells magnopy to use custom k-path. The syntax of this argument is typical, you can read about in wulfric: k-path, for example.
-spg-s 1e-2Tells magnopy to reduce precision for the space group to \(0.01\) (default value was \(0.00001\)).
Output files¶
The set of output files is the same
"console-output.txt"
Content of "console-output.txt" for CrI3¶███╗ ███╗ █████╗ ██████╗ ███╗ ██╗ ██████╗ ██████╗ ██╗ ██╗ ████╗ ████║ ██╔══██╗ ██╔════╝ ████╗ ██║ ██╔═══██╗ ██╔══██╗ ╚██╗ ██╔╝ ██╔████╔██║ ███████║ ██║ ███╗ ██╔██╗ ██║ ██║ ██║ ██████╔╝ ╚████╔╝ ██║╚██╔╝██║ ██╔══██║ ██║ ╚██║ ██║╚██╗██║ ██║ ██║ ██╔═══╝ ╚██╔╝ ██║ ╚═╝ ██║ ██║ ██║ ╚██████╔╝ ██║ ╚████║ ╚██████╔╝ ██║ ██║ ╚═╝ ╚═╝ ╚═╝ ╚═╝ ╚═════╝ ╚═╝ ╚═══╝ ╚═════╝ ╚═╝ ╚═╝ Version: 0.2.0 ▄ ▄ Documentation: magnopy.org █▀█▀█ Release date: 10 September 2025 █▄█▄█ License: GNU GPLv3 ███ ▄▄ Copyright (C) 2023-2025 Magnopy Team ████ █ █ ████ █ Generated on 9 September 2025 at 23:5:17 ▀▀▀▀▀▀▀▀ ======================================== Comment ========================================= Source of the parameters is "GROGU". Loaded parameters of the spin Hamiltonian from the file ../reference-CrI3.txt. ====================================== Ground state ====================================== Spin directions of the ground state are provided by the user. Directions of spin vectors of the ground state and spin values are saved in file lswt-customized/SPIN_VECTORS.txt Image of spin directions is saved in file lswt-customized/SPIN_DIRECTIONS.html.html Order of the atoms is Name spglib_type 0Cr(l:2) 1 1Cr(l:2) 1 Classic ground state energy (E_0) is -7.231029 meV ================================== K-points and k-path =================================== Deducing k-points based on the crystal symmetry. spglib_symprec is 1.00000e-02. Space group is 191 Bravais lattice is hP Using convention of HPKOT paper. See docs of wulfric for details (wulfric.org). Full list of pre-defined high-symmetry points is saved in file lswt-customized/HIGH-SYMMETRY_POINTS.txt K-path is provided by the user. High-symmetry points and chosen k-path are plotted in lswt-customized/K-POINTS.html Explicit list of k-points is saved in file lswt-customized/K-POINTS.txt ======================================= Start LSWT ======================================= Correction to the classic ground state energy (E_2) is -4.137834 meV Coefficients before one-operator terms (shall be zero if the ground state is correct) -0.00000355-0.00000139j 0.00000097+0.00000465j !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Coefficients before the one-operator terms are not zero. It might indicate that the ground state (spin directions) is not a ground state of the considered spin Hamiltonian. The results might not be meaningful. If coefficients are << 1, that might be an artifact of the finite point arithmetic and the results might be just fine. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! END OF WARNING !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Start calculations over k-points ... Done Omegas are saved in file lswt-customized/OMEGAS.txt Plot is saved in file lswt-customized/OMEGAS.png Deltas are saved in file lswt-customized/DELTAS.txt Plot is saved in file lswt-customized/DELTAS.png ================================= Finished with WARNINGS ================================="SPIN_VECTORS.txt"
Content of "SPIN_VECTORS.txt" for CrI3¶-0.00226056 -0.00123298 -0.99999668 1.74754033 -0.00198239 -0.00075780 -0.99999775 1.74753940
"SPIN_DIRECTIONS.html"
"HIGH-SYMMETRY_POINTS.txt"
Content of "HIGH-SYMMETRY_POINTS.txt" for CrI3¶Label k_x k_y k_z r_b1 r_b2 r_b3 GAMMA 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 A 0.00000000 0.00000000 0.10471976 0.00000000 0.00000000 0.50000000 K 0.29540128 0.51165003 0.00000000 0.33333333 0.33333333 0.00000000 H 0.29540128 0.51165003 0.10471976 0.33333333 0.33333333 0.50000000 H2 0.29540128 0.51165003 -0.10471976 0.33333333 0.33333333 -0.50000000 M 0.44310193 0.25582502 0.00000000 0.50000000 -0.00000000 0.00000000 L 0.44310193 0.25582502 0.10471976 0.50000000 -0.00000000 0.50000000
"K-POINTS.txt"
Content of "K-POINTS.txt" for CrI3
k_x k_y k_z r_b1 r_b2 r_b3 flat index 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00292477 0.00506584 0.00000000 0.00330033 0.00330033 0.00000000 0.00584953 0.00584953 0.01013168 0.00000000 0.00660066 0.00660066 0.00000000 0.01169906 0.00877430 0.01519753 0.00000000 0.00990099 0.00990099 0.00000000 0.01754859 0.01169906 0.02026337 0.00000000 0.01320132 0.01320132 0.00000000 0.02339812 0.01462383 0.02532921 0.00000000 0.01650165 0.01650165 0.00000000 0.02924765 0.01754859 0.03039505 0.00000000 0.01980198 0.01980198 0.00000000 0.03509718 0.02047336 0.03546089 0.00000000 0.02310231 0.02310231 0.00000000 0.04094671 0.02339812 0.04052674 0.00000000 0.02640264 0.02640264 0.00000000 0.04679624 0.02632289 0.04559258 0.00000000 0.02970297 0.02970297 0.00000000 0.05264577 0.02924765 0.05065842 0.00000000 0.03300330 0.03300330 0.00000000 0.05849530 0.03217242 0.05572426 0.00000000 0.03630363 0.03630363 0.00000000 0.06434483 0.03509718 0.06079010 0.00000000 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"K-POINTS.html"
"OMEGAS.txt"
Content of "OMEGAS.txt" for CrI3
mode 1 mode 2 1.230929e+00 2.540205e+00 1.232241e+00 2.541527e+00 1.236157e+00 2.545543e+00 1.242674e+00 2.552250e+00 1.251788e+00 2.561643e+00 1.263493e+00 2.573711e+00 1.277782e+00 2.588446e+00 1.294644e+00 2.605832e+00 1.314070e+00 2.625854e+00 1.336044e+00 2.648493e+00 1.360553e+00 2.673726e+00 1.387577e+00 2.701531e+00 1.417098e+00 2.731879e+00 1.449093e+00 2.764739e+00 1.483538e+00 2.800079e+00 1.520405e+00 2.837861e+00 1.559665e+00 2.878047e+00 1.601287e+00 2.920593e+00 1.645235e+00 2.965454e+00 1.691472e+00 3.012581e+00 1.739959e+00 3.061921e+00 1.790654e+00 3.113419e+00 1.843511e+00 3.167018e+00 1.898484e+00 3.222657e+00 1.955523e+00 3.280270e+00 2.014574e+00 3.339791e+00 2.075585e+00 3.401151e+00 2.138498e+00 3.464277e+00 2.203253e+00 3.529093e+00 2.269789e+00 3.595523e+00 2.338044e+00 3.663485e+00 2.407950e+00 3.732898e+00 2.479442e+00 3.803677e+00 2.552448e+00 3.875734e+00 2.626899e+00 3.948982e+00 2.702721e+00 4.023329e+00 2.779840e+00 4.098683e+00 2.858179e+00 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"OMEGAS.png"
"DELTAS.txt"
Content of "DELTAS.txt" for CrI3
Delta 0.000000e+00 8.125789e-06 1.624244e-05 2.434081e-05 3.241180e-05 4.044632e-05 4.843532e-05 5.636980e-05 6.424083e-05 7.203953e-05 7.975710e-05 8.738483e-05 9.491410e-05 1.023364e-04 1.096434e-04 1.168267e-04 1.238782e-04 1.307901e-04 1.375543e-04 1.441633e-04 1.506096e-04 1.568858e-04 1.629849e-04 1.689000e-04 1.746243e-04 1.801515e-04 1.854753e-04 1.905896e-04 1.954889e-04 2.001676e-04 2.046206e-04 2.088430e-04 2.128301e-04 2.165777e-04 2.200818e-04 2.233388e-04 2.263451e-04 2.290980e-04 2.315947e-04 2.338328e-04 2.358105e-04 2.375261e-04 2.389784e-04 2.401665e-04 2.410900e-04 2.417488e-04 2.421431e-04 2.422736e-04 2.421413e-04 2.417478e-04 2.410948e-04 2.401846e-04 2.390198e-04 2.376033e-04 2.359387e-04 2.340296e-04 2.318802e-04 2.294950e-04 2.268790e-04 2.240373e-04 2.209756e-04 2.176999e-04 2.142164e-04 2.105317e-04 2.066528e-04 2.025870e-04 1.983417e-04 1.939248e-04 1.893445e-04 1.846090e-04 1.797269e-04 1.747071e-04 1.695586e-04 1.642907e-04 1.589126e-04 1.534341e-04 1.478647e-04 1.422144e-04 1.364930e-04 1.307105e-04 1.248772e-04 1.190030e-04 1.130983e-04 1.071730e-04 1.012375e-04 9.530183e-05 8.937608e-05 8.347028e-05 7.759434e-05 7.175808e-05 6.597119e-05 6.024321e-05 5.458351e-05 4.900126e-05 4.350547e-05 3.810488e-05 3.280802e-05 2.762316e-05 2.255829e-05 1.762114e-05 1.281910e-05 8.159265e-06 8.159265e-06 9.289442e-06 1.039793e-05 1.148432e-05 1.254822e-05 1.358926e-05 1.460705e-05 1.560124e-05 1.657150e-05 1.751748e-05 1.843887e-05 1.933537e-05 2.020668e-05 2.105253e-05 2.187265e-05 2.266680e-05 2.343472e-05 2.417621e-05 2.489105e-05 2.557905e-05 2.624003e-05 2.687382e-05 2.748027e-05 2.805925e-05 2.861062e-05 2.913428e-05 2.963013e-05 3.009811e-05 3.053813e-05 3.095016e-05 3.133414e-05 3.169008e-05 3.201794e-05 3.231775e-05 3.258953e-05 3.283330e-05 3.304913e-05 3.323708e-05 3.339722e-05 3.352965e-05 3.363448e-05 3.371183e-05 3.376184e-05 3.378465e-05 3.378043e-05 3.374936e-05 3.369162e-05 3.360743e-05 3.349700e-05 3.336057e-05 3.319837e-05 3.301066e-05 3.279772e-05 3.255982e-05 3.229726e-05 3.201036e-05 3.169943e-05 3.136479e-05 3.100681e-05 3.062582e-05 3.022221e-05 2.979634e-05 2.934860e-05 2.887940e-05 2.838915e-05 2.787827e-05 2.734719e-05 2.679635e-05 2.622620e-05 2.563720e-05 2.502983e-05 2.440456e-05 2.376188e-05 2.310229e-05 2.242629e-05 2.173440e-05 2.102714e-05 2.030502e-05 1.956860e-05 1.881842e-05 1.805501e-05 1.727894e-05 1.649078e-05 1.569108e-05 1.488042e-05 1.405939e-05 1.322856e-05 1.238852e-05 1.153987e-05 1.068321e-05 9.819128e-06 8.948242e-06 8.071155e-06 7.188479e-06 6.300829e-06 5.408820e-06 4.513072e-06 3.614204e-06 2.712840e-06 1.809601e-06 9.051131e-07 -7.105427e-14 -7.105427e-14 6.519748e-06 1.303259e-05 1.953161e-05 2.600995e-05 3.246074e-05 3.887717e-05 4.525245e-05 5.157987e-05 5.785277e-05 6.406456e-05 7.020873e-05 7.627885e-05 8.226861e-05 8.817178e-05 9.398224e-05 9.969400e-05 1.053012e-04 1.107981e-04 1.161791e-04 1.214387e-04 1.265717e-04 1.315729e-04 1.364373e-04 1.411601e-04 1.457367e-04 1.501627e-04 1.544337e-04 1.585457e-04 1.624947e-04 1.662771e-04 1.698895e-04 1.733283e-04 1.765907e-04 1.796737e-04 1.825745e-04 1.852908e-04 1.878202e-04 1.901607e-04 1.923104e-04 1.942677e-04 1.960313e-04 1.975997e-04 1.989722e-04 2.001477e-04 2.011259e-04 2.019062e-04 2.024885e-04 2.028728e-04 2.030594e-04 2.030486e-04 2.028411e-04 2.024376e-04 2.018392e-04 2.010470e-04 2.000624e-04 1.988870e-04 1.975224e-04 1.959705e-04 1.942333e-04 1.923132e-04 1.902124e-04 1.879334e-04 1.854790e-04 1.828519e-04 1.800552e-04 1.770918e-04 1.739651e-04 1.706784e-04 1.672351e-04 1.636389e-04 1.598934e-04 1.560025e-04 1.519701e-04 1.478002e-04 1.434970e-04 1.390646e-04 1.345073e-04 1.298296e-04 1.250358e-04 1.201306e-04 1.151185e-04 1.100042e-04 1.047924e-04 9.948796e-05 9.409570e-05 8.862053e-05 8.306741e-05 7.744133e-05 7.174734e-05 6.599050e-05 6.017595e-05 5.430882e-05 4.839429e-05 4.243756e-05 3.644386e-05 3.041843e-05 2.436654e-05 1.829346e-05 1.220448e-05 6.104892e-06 0.000000e+00 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"DELTAS.png"
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