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QuantumMaterialsModelling / bands4vasp

bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.
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problem in calculation of unfolded fermi surface #14

Closed someshb1 closed 6 months ago

someshb1 commented 6 months ago

Dear band4vasp developers,

I am trying to get the unfolded fermi surface. While I tried to prepare vasp files for the calculation using "b4vasp --pre-circle" command, multiple sub folders are created inside each folders. ├── 1cir │   ├── band4vasp_emptyKPOINTS │   ├── band4vasp_KPOINTScoordinates │   ├── fermicircle4VASP.dat │   └── KPOINTS ├── 2cir │   ├── 1cir │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   └── KPOINTS │   ├── band4vasp_emptyKPOINTS │   ├── band4vasp_KPOINTScoordinates │   ├── fermicircle4VASP.dat │   └── KPOINTS ├── 3cir │   ├── 1cir │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   └── KPOINTS │   ├── 2cir │   │   ├── 1cir │   │   │   ├── band4vasp_emptyKPOINTS │   │   │   ├── band4vasp_KPOINTScoordinates │   │   │   ├── fermicircle4VASP.dat │   │   │   └── KPOINTS │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   └── KPOINTS │   ├── band4vasp_emptyKPOINTS │   ├── band4vasp_KPOINTScoordinates │   ├── fermicircle4VASP.dat │   ├── KPOINTS │   └── POSCAR ├── 4cir │   ├── 1cir │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   └── KPOINTS │   ├── 2cir │   │   ├── 1cir │   │   │   ├── band4vasp_emptyKPOINTS │   │   │   ├── band4vasp_KPOINTScoordinates │   │   │   ├── fermicircle4VASP.dat │   │   │   └── KPOINTS │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   └── KPOINTS │   ├── 3cir │   │   ├── 1cir │   │   │   ├── band4vasp_emptyKPOINTS │   │   │   ├── band4vasp_KPOINTScoordinates │   │   │   ├── fermicircle4VASP.dat │   │   │   └── KPOINTS │   │   ├── 2cir │   │   │   ├── 1cir │   │   │   │   ├── band4vasp_emptyKPOINTS │   │   │   │   ├── band4vasp_KPOINTScoordinates │   │   │   │   ├── fermicircle4VASP.dat │   │   │   │   └── KPOINTS │   │   │   ├── band4vasp_emptyKPOINTS │   │   │   ├── band4vasp_KPOINTScoordinates │   │   │   ├── fermicircle4VASP.dat │   │   │   └── KPOINTS │   │   ├── band4vasp_emptyKPOINTS │   │   ├── band4vasp_KPOINTScoordinates │   │   ├── fermicircle4VASP.dat │   │   ├── KPOINTS │   │   └── POSCAR │   ├── band4vasp_emptyKPOINTS │   ├── band4vasp_KPOINTScoordinates │   ├── fermicircle4VASP.dat │   ├── KPOINTS │   └── POSCAR ├── KPOINTS └── POSCAR

MicheleReticcioli commented 6 months ago

Thanks for reporting this issue. Could you please also report the command you used (especially the "pre-circles" command) and the KPOINTS file that you set up. Thanks, Michele

someshb1 commented 6 months ago

This is the command I used "b4vasp --pre-circle ./ 4 cir" KPOINTS file

K-circle 40 rec

makepath

0.0 0.0 0.0 0.25 0.25 0.25 0.0 0.0 0.5

I have gone through the manual and tutorial for calculation of effective band structure and it is nice and clear. But I could not fully understand the steps involved in doing fermisurface calculation. Could you please elaborate this part ? Thank you.

MicheleReticcioli commented 6 months ago

The problem comes from the "./" argument. Please put all the VASP files in a separate folder (e.g., inputs) and run the same command but avoid to use "./", for example: b4vasp --pre-circles inputs 4 cir

Regarding the Fermi surface, I am happy to help in case you have specific questions. In this case, please post them in a separate thread.

Best Michele