[QE-users] Non-collinear calculations for MetaGGA functionals

[Shima Sharifi (Tyndall)]

Deal All,
I am currently working on non-collinear + spin-orbit calculations using Quantum ESPRESSO Ver. 7.3 with Libxc6.2.2. In my SCF input file, I have set the variable "input_dft" to be "XC-000I-004I-000I-000I-208L-000L" to enable TB-mBJ calculations (I also have "lspinorb = .true. " and " noncolin = .true." to perform calculations with inclusion of Spin-orbit coupling).

However, upon running the calculation, I encountered an error stating that "Non-collinear Meta-GGA not implemented."

I am reaching out to inquire if I am following the correct procedure for non-collinear calculations and if this feature is still not implemented even in the latest version of Quantum ESPRESSO, or if I need to correct some input variables in my calculations.

Your guidance and insights on this matter would be greatly appreciated.

Best regards,
Shima,
PhD student
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