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

[Davide Ceresoli]

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-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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-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+