[QE-users] [Spam:]Re: About the calculation of dielectric function by using QE package

[Lorenzo Paulatto]

> as for the NCPP there are numerous PP for different elements, for instance, I often use the ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential) by D. R. Hamann (Phys. Rev. B 88, 085117 (2013)) which can be found onhttp://quantum-simulation.org/potentials/sg15_oncv/.

Just a little precision: there is a confusion between ONCV and SG15. The 
pseudopotentials you linked are the SG15 library (M. Schlipf and F. 
Gygi, Computer Physics Communications 196, 36 (2015)), they have been 
generated using the ONCV code by Hamann ( D. R. Hamann, Phys. Rev. B 88, 
085117 (2013)). Another library that uses the same code is the 
Pseudo-DOJO one.

Also, as we are in topic, there is a vast collection of norm-conserving 
pseudoopotentials in the pslibrary of Andrea Dal Corso, and you can find 
"old" norm-conserving library such as the FHI and BHS ones by exploring 
the website.

hth



>
> Best,
> Simon
>
> Am Dienstag, April 11, 2023 14:39 CEST, schrieb PURINUT SAE-FU<purinut.saf at student.mahidol.ac.th>:
>
>> Hello
>>
>> I'm trying to calculate the dielectric functions of the materials. By searching on the internet, the dielectric functions can be calculated by using the epsilon.x code in the QE package. However, I found that there is a limitation that requires only norm-conserving pseudopotential (NCPP). I look into the pseudopotential library on these 2 websites,
>>
>> 1)http://pseudopotentials.quantum-espresso.org/legacy_tables
>>
>> 2)https://www.materialscloud.org/discover/sssp/table/efficiency
>>
>> but I cannot find the NCPP files. I would like to ask 1) Where can I get the NCPP files? 2) Is there a way to calculate the dielectric function of the material that applied PAW pseudopotential?
>>
>> Best regards,
>>
>> PURINUT SAE-FU
>> Ph.D. Student
>> Department of Physics, Faculty of Science, Mahidol University, Thailand
>>
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Dr. Lorenzo Paulatto
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