Dear Quantum Espresso users,

I am trying to calculate the bandstructure of KCuS using PBE and meta-GGA including SCAN and TB09. I have used norm conserving pseudopotential. The band gap obtained using SCAN is greater than PBE as expected and the topology of the band structure calculated using PBE and SCAN are similar to each other. However, the bandstructure calculated using TB09 is erroneous and very different from that obtained from PBE and SCAN.

The steps that I have followed for SCAN calculations are as follows:

        * SCF calculation with PBE.
* SCF calculation with SCAN using wavefunctions of PBE calculation (startingwfc = .true.).
        * NSCF calculation with SCAN along high symmetry k path.

The steps that I have followed for TB09 calculations are as follows:

        * SCF calculation with PBE.
* SCF calculation with SCAN using wavefunctions of PBE calculation (startingwfc = .true.). * SCF calculation with TB09 using startingpotential from SCAN calculation (startingpot = .true.).

        * NSCF calculation with TB09 along high symmetry k path.

_In the above, TB09 calculation right after PBE calculation gives rise to convergence issues. As a work around I have performed PBE, SCAN and then TB09 calculations._

I am using QE v6.8. I have attached the input files and the bandstructure of all these calculations. I request you to help me resolve this error.

Regards
Arini Kar
PhD student
Indian Institute of Technology Bombay
India

Attachment: scan_qe_forum.tar.xz
Description: application/xz

Attachment: tb09_qe_forum.tar.xz
Description: application/xz

Attachment: dos_and_band_PBE.tar.xz
Description: application/xz

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Reply via email to