Problem with 2d fermi surface-vasp

[SubeenLim]

For developer,

Using the vasp code, I tried to analyze 2d fermi surface (001 plane). But, pyprocar result is weird. For the same vasprun.xml, I utilized other tool and result is appropriate. (figure (1))

For the pyprocar, 2d fermi surface is weird.

I used same vasprun.xml why do this kind of difference occurs?

I want to resolve the issue because pyprocar is the most uesful tool for me

This is my INCAR and POSCAR and KPOINTS INCAR(scf)

SYSTEM = MoP

ISTART = 0
ICHARG = 2
NPAR = 8

NELM = 700
ENCUT = 332
EDIFF = 1E-06
ISMEAR = 0; SIGMA = 0.026
ISYM = -1
#ALGO = All

ISPIN = 1                                                                                                                                                                                                                               
LSORBIT = .TRUE.

INCAR(nscf)

SYSTEM = MoP

ISTART = 0
ICHARG = 11
LWAVE = .FALSE.
NPAR = 8

NELM = 700
ENCUT = 332
EDIFF = 1E-06
ISMEAR = 0; SIGMA = 0.026
ISYM = -1                                                                                                                                                                                                                               
#ALGO = All

ISPIN = 1
LSORBIT = .TRUE.
LORBIT = 11

POSCAR

MoP
1.0
     3.2383731134154243   -0.0000000000000000   -0.0000000000000000
    -1.6191865567077122    2.8045133829909190    0.0000000000000000
     0.0000000000000000    0.0000000000000000    3.1933534270558410
   Mo   P                                                                                                                                                                                                                               
     1     1
Direct
  0.3333333429999996  0.6666666870000029  0.5000000000000000
 -0.0000000000000000  0.0000000000000000 -0.0000000000000000

KPOINTS(nscf) (for the scf 12 12 12)

Regular k-point mesh
0                                                                                                                                                                                                                                       
Gamma
25 25 25

python code

pyprocar.fermi2D(code='vasp', mode='plain', color='black', savefig='fermi_bulk.png', fermi = 8.6202, dirname=data_dir) 

Best regards, Subeen

[fvmunoz]

Hi Subeen,

Pyprocar closes the surface when it is outside the first BZ; that is correct. It is like in graphene; you can have 2 Dirac cones, one at K and the other at -K. Or 1/3 of Dirac cone at each corner.

If you want a quick fix and a paper-ready figure, I recommend you apply the C3 symmetry with Inkscape or with a similar tool to your figure. Save it as PDF or SVG.

Could you share the folder (dropbox link or similar) to understand why pyprocar chose one plotting option over the other

Best Francisco

On Sun, Nov 10, 2024 at 3:45 AM been0122 @.***> wrote:

For developer,

Using the vasp code, I tried to analyze 2d fermi surface (001 plane). But, pyprocar result is weird. For the same vasprun.xml, I utilized other tool and result is appropriate. (figure (1))

pyprocar1.png (view on web) https://github.com/user-attachments/assets/78123966-d836-4441-9f0d-2510e5d7b960

For the pyprocar, 2d fermi surface is weird. fermi_bulk.png (view on web) https://github.com/user-attachments/assets/44547702-19a4-4855-aa20-a715280d2d3f

I used same vasprun.xml why do this kind of difference occurs?

I want to resolve the issue because pyprocar is the most uesful tool for me

This is my INCAR and POSCAR and KPOINTS INCAR(scf)

SYSTEM = MoP

ISTART = 0 ICHARG = 2 NPAR = 8

NELM = 700 ENCUT = 332 EDIFF = 1E-06 ISMEAR = 0; SIGMA = 0.026 ISYM = -1

ALGO = All

ISPIN = 1 LSORBIT = .TRUE.

INCAR(nscf)

SYSTEM = MoP

ISTART = 0 ICHARG = 11 LWAVE = .FALSE. NPAR = 8

NELM = 700 ENCUT = 332 EDIFF = 1E-06 ISMEAR = 0; SIGMA = 0.026 ISYM = -1

ALGO = All

ISPIN = 1 LSORBIT = .TRUE. LORBIT = 11

POSCAR

MoP 1.0 3.2383731134154243 -0.0000000000000000 -0.0000000000000000 -1.6191865567077122 2.8045133829909190 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.1933534270558410 Mo P 1 1 Direct 0.3333333429999996 0.6666666870000029 0.5000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000

KPOINTS(nscf) (for the scf 12 12 12)

Regular k-point mesh 0 Gamma 25 25 25

python code

pyprocar.fermi2D(code='vasp', mode='plain', color='black', savefig='fermi_bulk.png', fermi = 8.6202, dirname=data_dir)

Best regards, Subeen

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