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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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Fermi Surface Unfolding #2

Closed Gargee-123 closed 3 years ago

Gargee-123 commented 3 years ago

Hi,

1) Is it possible tom do Fermi Surface unfolding using b4vasp ? 2) Can one get the Iso-surface for other energy cuts than Fermi level ? 3) Is the b4vasp works only with the VASP 6.0 or higher version ?

Thanks Gargee

Gargee-123 commented 3 years ago

Hi,

I would like to inform regarding my calculation. I am trying to do Fermi surface unfolding, and therefore, I have submitted VASP job using VASP 6.2.1. I have a composite system and I am trying to do the Fermi surface unfolding of the composite system onto the BZ of one of the subsystems. The INCAR I have used is shown below:

ISTART = 1 ICHARG = 11 IBRION = -1 ISMEAR = 0 EDIFF = 1.0E-6 EDIFFG = -0.01 ENCUT = 500 SIGMA = 0.01 NPAR = 1 NSW = 0 PREC = Accurate LWAVE = .TRUE. LCHARG = .TRUE. IVDW = 11 LKPROJ = .TRUE. NBANDS = 1200

I have used the same effective K path which I can use for band unfolding (as it is mentioned that we should provide K vectors).

K-points XX line mode reciprocal X X X X X X

X X X X X X

X X X X X X

I have seen that no PRJCAR file is generated. I have provided the POSCAR as the total composite structure and the POSCAR.prim as the unit cell POSCAR of one of the subsystems.

I have also tried with another K path file as follows:

K-points 15 P line rec 0.000000 0.000000 0.000000 ! Gamma 0.333333 0.333333 0.000000 ! K

0.333333 0.333333 0.000000 ! K 0.500000 0.000000 0.000000 ! M

0.500000 0.000000 0.000000 ! M 0.000000 0.000000 0.000000 ! Gamma

However, my job is getting killed with the error :

Error reading KPOINTS file. | | The error occurred at line: 4.

Alternatively I have also submitted another job with INCAR ISTART = 0 ICHARG = 2 IBRION = 2 ISMEAR = 0 ISIF = 3 EDIFF = 1.0E-6 EDIFFG = -0.01 ENCUT = 500 SIGMA = 0.01 NPAR = 1 NSW = 300 PREC = Accurate LWAVE = .TRUE. LCHARG = .TRUE. IVDW = 11 LKPROJ = .TRUE.

In this case I have used K points as : K-points 0 G 2 8 2 0 0 0

I shall be grateful if you can inform me whether my calculation approach is wrong for unfolding and for Fermi surface unfolding.

Looking forward for your helpful suggestions.

Regards Gargee

MicheleReticcioli commented 3 years ago

Dear Gargee, I didn't notice that your messages where also on this forum. Let me reply again to you, as the answer might be helpful for other people as well. In order to use bands4vasp, you the VASP version 6.2.1 updated with the patch package that you can find at https://github.com/QuantumMaterialsModelling/UnfoldingPatch4vasp Enjoy, Michele

Gargee-123 commented 3 years ago

Dear Michele,

Thank you for you message. Previously used older version of VASP. But I will do the Fermi Surface calculation soon with the new patch version.

Best, Gargee