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 <[email protected]> on behalf of Davide Ceresoli <[email protected]> Sent: Thursday, May 9, 2024 7:12 AM To: [email protected] <[email protected]> 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 > _______________________________________________ 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<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
