QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Nemthianhoi Zou on July 6, 2026, 06:56
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I am trying to calculate the carrier mobility of K₃BiI₉ using the Mobility (Full) workflow. Although most of the workflow appears to execute successfully, I am unable to obtain the final mobility results and would appreciate your guidance. The following intermediate calculations appear to be completed successfully:
✔ Self-consistent field (SCF)
✔ Band structure
✔ Dynamical Matrix
✔ Hamiltonian Derivatives
✔ Phonon Band Structure
✔ Electron–Phonon Coupling (at least up to lifetime calculation)
The only missing output is the final mobility result.
Is the Mobility (Full) workflow fully supported for Hybrid (HSE) + Noncollinear SOC calculations in QuantumATK X-2025.06?
Could the HDF5 file become corrupted even when the Job Manager reports that the task has finished successfully?
Is there any known issue in QuantumATK X-2025.06 that could prevent the mobility object from being written after the electron–phonon coupling calculation?
Is there any additional debug option or verbose logging that I can enable to determine where the workflow stops after the lifetime calculation?
Would you recommend performing the mobility calculation using PBE/PBE+SOC instead of HSE+SOC, or should the current setup work correctly?