Dear all,
I'm trying to reproduce the following paper, but using Quantum Espresso instead of CASTEP:
Article DFT Calculations of the Structural, Electronic, Optical and ...
Unfortunately, I couldn't find the Norm-Conserving pseudopotential (PBE) for some of the atoms in the QE library. I'm using the PPs of PseudoDojo to perform the calculation, but they are "Optimized Norm-Conservinng Vanderbilt PSeudopotential", and I think that differences that I'm finding in DOS and PDOS could be also explained by the PP used (CASTEP generates "normal" NC PP).
Could someone help me to find these "normal" NC pseudopotentials?
Actually, CASTEP generates Vanderbilt-style (i.e. multiple projectors per channel) pseudopotentials even for norm-conserving potentials. You could use the ONCVPSP set in CASTEP as well, just to check?
Dear Philip James Hasnip
Thank you for your answer.
I'll talk to the authors to ask if their paper used normal or "corrected" PPs.
I'm still with the same doubt. Are there any place where I can obtain norm-conserving PPs (organic atoms) for QE?
Dear Jose,
Hi.
Please take a look at the following page:
http://www.quantum-simulation.org/potentials/sg15_oncv/
Mahmoud
There are more QE pseudopotentials here:
https://www.quantum-espresso.org/pseudopotentials
Dear Mahmoud Payami ,
Thank you.
Do not these PPs have the Vanderbilt correction?
Dear Philip James Hasnip
Unfortunately, there aren't NC PPs (PBE) for some of the atoms I'm working with (N, O, and H) in the QE website.
Dear Jose,
You can generate any PP to QE using ld1.x and in the following links you can see about this:
1) https://www.quantum-espresso.org/Doc/INPUT_LD1.html
2)https://www.materialscloud.org/learn/data/learn/files/HNK4l3GWEKn7/lecture_pseudo_sb_2009.pdf
Dear José,
For quantum espresso, you would find plenty of resources for verified PPs. I don’t recommend you to generate your own PPs. Because one of the main ideas for PPs is to be transferable.
I highly recommend you to use: Standard solid-state pseudopotentials (SSSP) provided by material clouds
https://www.materialscloud.org/discover/sssp/table/efficiency
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