MBJ_LDA calculation

[suneetha98]

Hi In MBJ_LDA calculation, In SCF calculation, do we have to use ismear = -5, or does it depends on the system? I am using LDA POTCAR files, still, it is necessary to use GGA = CA in the INCAR file. Please suggest the correct procedure to do the MBJ_LDA calculation in VASP. Thank you in advance

[binodgit12]

Hello suneetha,

I hope you are doing well. Did you run successfully the MBJ_LDA? If yes, could you please give me the guidelines?

First question is Can we use GGA-PBE POTCAR? If you see the GitHub POTCAR file, that is GGA-PBE POTCAR Dr. Kohn used.

If I used the same INCAR as Kohn provided, the GGA = CA tag fails the VASP run in the last run i.e. 21_scf_MBJ_with_zero_weight_kpoint (https://github.com/Kohn-X/MBJ_cal/tree/main/21_scf_MBJ_with_zero_weight_kpoint)

I used the same KPOINTS file for the 20_scf_PBE_with_zero_weight_kpoint and 21_scf_MBJ_with_zero_weight_kpoint run. If I am wrong, please correct me. Looking forward to your reply. My KPOINTS format was Automatically generated mesh 304 # 4+300 (4 from IBZKPT+ 300 from Band_OUTCAR_pbe) Reciprocal lattice 0.12500000000000 0.12500000000000 0.12500000000000 8 0.37500000000000 0.12500000000000 0.12500000000000 24 0.37500000000000 0.37500000000000 0.12500000000000 24 0.37500000000000 0.37500000000000 0.37500000000000 8 0 0 0 0.003 0 0.01020408 0 0.003 0 0.02040816 0 0.003 0 0.03061224 0 0.003 0 0.04081633 0 0.003 0 0.05102041 0 0.003 ... ............. .... ... .... ...... ..... ... Tetrahedra 20 0.00260416666667 6 4 4 4 4 18 3 3 4 4 12 3 4 4 4 24 3 3 3 4 18 3 3 3 3 12 2 3 4 4 24 2 3 3 4 12 2 2 3 4 36 2 3 3 3 ..... ..... ...... ...... ....

[suneetha98]

Hi,

1. Yes, you can use GGA-PBE POTCAR files for MBJ -GGA calculations. If you want to do MBJ-LDA calculations, you have to use LDA POTCAR files( which you can download from the vasp portal using vasp license). I hope I answered your question, ask me if you have any more questions.

On Fri, Jul 26, 2024 at 2:11 AM binodgit12 @.***> wrote:

Hello suneetha, I hope you are doing well. Did you run successfully the MBJ_LDA? If yes, could you please give me the guidelines?

First question is Can we use GGA-PBE POTCAR? If you see the Github POTCAR file, that is GGA-PBE POTCAR Dr. Kohn used.

As Kohn said, the GGA = CA tag fails the VASP run in last run i.e. 21_scf_MBJ_with_zero_weight_kpoint ( https://github.com/Kohn-X/MBJ_cal/tree/main/21_scf_MBJ_with_zero_weight_kpoint )

I used the same KPOINTS file for 20_scf_PBE_with_zero_weight_kpoint and 21_scf_MBJ_with_zero_weight_kpoint run. If I am wrong, please correct me. Looking forward to your reply. My KPOINTS format was Automatically generated mesh 304 # 4+300 (4 from IBZKPT+ 300 from Band_OUTCAR_pbe) Reciprocal lattice 0.12500000000000 0.12500000000000 0.12500000000000 8 0.37500000000000 0.12500000000000 0.12500000000000 24 0.37500000000000 0.37500000000000 0.12500000000000 24 0.37500000000000 0.37500000000000 0.37500000000000 8 0 0 0 0 0 0.01020408 0 0 0 0.02040816 0 0 0 0.03061224 0 0 0 0.04081633 0 0 0 0.05102041 0 0 ... ............. .... ... .... ...... ..... ... Tetrahedra 20 0.00260416666667 6 4 4 4 4 18 3 3 4 4 12 3 4 4 4 24 3 3 3 4 18 3 3 3 3 12 2 3 4 4 24 2 3 3 4 12 2 2 3 4 36 2 3 3 3 ..... ..... ...... ...... ....

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[binodgit12]

Dear Suneetha,

If you have done toy examples using MBJ-GGA or MBJ-LDA for any system, could you please send the whole folder using a zip?

Thanks in advance