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

[Elham Rezaee]

Thank you for your explanation.

Do you have any recommendation to fix the situation ? I am not sure weather I should change the Fermi in the python file, or in my calculation.


Thanks,
Elham
PhD, UNB, Canada
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceresoli at cnr.it>
Sent: Thursday, May 9, 2024 7:12 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation

✉External message: Use caution.


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
>
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