[QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation

[Davide Ceresoli]

Dear Elham,

your Ef is such that there are -2 electrons in the solid. Probably
Ef is inside a band gap, or in the wrong range. Obviously if the DOS
is vanishing, all quantities are vanishing or ill-defined (zero
divided by zero).

Best,
D.



On 5/8/24 18:36, Elham Rezaee wrote:
> Dear Quantum ESPRESSO Users,
> I am currently performing calculations using BoltzTrap and have encountered an 
> issue that I hope you might help me resolve. I ran BoltzTrap using an 
> unsymmetric CIF file, but my resulting prefix.trace file is empty, displaying 
> values like the attachment. Does anyone have any ideas why this might be 
> happening or suggestions on how to fix it?
> Thank you,
> Best regards,
> Elham Rezaee,
> UNB, Canada, PhD
>