Dear Elham,
with all due respect, do you know what are you trying to calculate?
Does you PhD advisor know how to do it? if not, I suggest you change
topic.
Anyway, there exist several thousands of papers on thermoelectric
properties (typically of Heusler compounds). The majority of them plot
the transport properties as a function of both T and Ef. They were
lucky not to meet "Reviewer #2".
Simply plot the transport properties as a function of T and doping.
Try to stay into reasonable ranges (i.e. 1e20 cm^-3 -- 1e22 cm^-3)
Finally, the Boltztrap papers (v1 and v2) are well written. The manual of
the code is short but very clear.
Good luck,
D.
On 5/9/24 20:40, Elham Rezaee wrote:
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-boun...@lists.quantum-espresso.org> on behalf of Davide
Ceresoli <davide.ceres...@cnr.it>
*Sent:* Thursday, May 9, 2024 7:12 AM
*To:* users@lists.quantum-espresso.org <users@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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+--------------------------------------------------------------+
Davide Ceresoli
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
c/o University of Milan, via Golgi 19, 20133 Milan, Italy
Email: davide.ceres...@cnr.it
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+
_______________________________________________
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 users@lists.quantum-espresso.org
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