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Spin Texture problem Quantum Espresso (kpdos.in) #104
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Hello Jorge, the "savesigma=.true. " flag is used in a branch of quantum espresso. In the master branch of quantum espresso, they do not give access to the spin texture components. We worked with one of the developers to allow this functionality, but you have to be on that branch of the code. Instructions to access this branch can be found at the bottom of https://romerogroup.github.io/pyprocar/dftprep/qe.html. Follow these steps to install the qe branch:
Now, to perform the calculations set noncolin = .true. and lspinorb = .true. in the input of the PW input files (scf.in,nscf.in,bands.in,). Also, set savesigma=.true. in the PROJWFC input files (kpdos.in,pdos.in). Let me know if you did this or not. Otherwise, it might be a different issue entirely Logan Lang |
Dear Logan, Thank you for your answer, following the steps recommended I could obtain the outputs expected, however I am facing another trouble. Exception: Clippping destroyed mesh. Can you help me with this? |
Sure! Is this the Fe example or is this another material? If it is another material could you share the outputs in a zip file? This problem is usually caused by the position of the kmesh. For the algorithm to work properly, the kpoints need to be in between (-0.5,0.5]. If not, its something I need to look into in more detail. |
I have been looking into the issue and I think it is related to when we apply symmetry operations. To test this, could you rerun the VASP calculation and set ISYM=-1. Then when you plot the fermi surface set apply_symmetry=False, Can you also send me the output of this calculation? |
Please find attached the outputs from VASP. I've tried the recommended and still can not obtain the spin texture, the output that I receive is: UnboundLocalError: local variable 'begin_table' referenced before assignmen |
Hello! The problem now is that the parser is trying to get the symmetry rotations despite none. I can't fix this immediately, I will try to make the changes today. A hotfix would be going to pyprocar.io.parser.py and replacing: try: Could you send me the PROCAR? It was not in the VASP_hfsn2.zip? Logan Lang |
Dear, Thanks |
Dear, |
I tried the recommended before and I am having this output problem: File ~/anaconda3/lib/python3.10/site-packages/pyvista/core/datasetattributes.py:752, in DataSetAttributes._prepare_array(self, data, name, deep_copy) ValueError: data length of (7350) != required length (7349) Did you solve it? Or it's something else that I need to change in parser.py |
Hey! I just fixed this issue and pushed it to GitHub. When generating the surface, you have to do it by band. At the end we combine all the band surfaces into one. The default method that does this will combine points if they are close enough. To fix this I replaced line 209 of pyprocar.core.fermisurface3D.py |
It finally works! |
Dear, Thank you for the help solving the issues related to the spin texture, however, I am still having some problems with it, the Fermi surface plotted is correctly however the spin texture plotted around the Fermi surface is not respecting the symmetry required. I've been trying to use the "apply symmetry =True" flag, however this is not working. My space group is 180 P6_222 , the C2 axis are visualized, however the C6 or the TRS of the system is not observed. |
Hey, sorry for the late response. Currently, we are having problems with the symmetry. I just updated the docs to tell users to turn off symmetry for fermi surface calculations and when initializing "apply_symmetry=False". Sorry for the inconvenience, we are trying to solve the symmetry issue as fast as we can. I will keep you updated. Logan Lang |
Hey cardenas97, sorry for the late response. I finally found the why apply_symmetry was not working. The symmetrization in pyprocar is work as it was suppose to. The reason why your calculation the symmetry was not working was because you were using a monkhorst pack grid and it did not contain gamma. When vasp applies symmetrization using shifted meshed (monkhorst pack), it can have problems reducing the mesh to the irreducible mesh. They recommend Gamma centered meshes for hexagonal systems Below is a snippit from their documentation where they recommend the mesh for a given crystal system (https://www.vasp.at/wiki/index.php/KPOINTS) |
Dear Logan, I've tried the recommended, however the Fermi surface is shifted from the Brillouin zone, and the symmetry of the spins are still missing, here is my data: https://drive.google.com/drive/folders/1yzwZwGGOeyiikQeDbIx6q60qCL06Y0nG?usp=sharing |
Dear Logan, Thank you for your suggestion, whit the recommended the FermiSurface is center in the BZ, however, I can not still observe the C6$_2$ axis from the space group 180 (P6$_2$22). As you can see in the imagen generated with my pyprocar version (6.0.0). I've tried using ISYM =2 and ISYM =-1 and I still obtain the same results, do you know how can I fix this problem? My data is here for ISYM=2 (SYM_2) and ISYM =-1 (SYM_n1) Also I want to ask you a couple of question regarding to the spin texture en pyprocar:
Thank you for your time and attention into this problem |
Hello,
I am trying to run Spin texture as recommended in the tutorial. I've prepared the files with the same structure as the tutorial, however when you run the "projwfc.x" you mentioned that is necessary the flag "sigma=.true.", but this flag is not used in Quantum Espresso and the output obtained in the "atomic_proj.xml" is different that the shown in the tutorial. Do you have to use other flag? How can I solve this problem?
Thank you in advance,
Best regards,
Jorge.
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