[QE-users] Cohesive energies and PPs errors

[De Gary, Alban]

Dear subscribers and developers,
I'm a new user (2nd year master student) on Quantum Espresso and I'm trying to get used to it. I tested few simple structures like Si fcc, NaCl fcc and Urea tertragonal P. My goal is determining Cohesive energy of the crystal structure.

1-      For the Si fcc, I followed the tutorial and get values, but I'm not sure I can rely on my results. I obtained different value for the final energy https://materialsproject.org/materials/mp-149/
output ex_Si

2-      To make sure I understood what I made, I did it again for an ionic crystal NaCl (a model of calculation for cohesive energy). I encountered some problems. First, the total energy, again, let me suspicious compared to results (for scf calculation and ionic relaxation) in the literature. Second, I started to meet problems with the PP, but I quickly resolved it.
output ex_NaCl

3-      Finally, my goal is perform this kind of calculation for organic molecules. I tried it on Urea tetragonal P. Now, I am really stuck on the use of PP. I have chosen adapted PP, but I still get errors from the output. I tried various possibilities of PP, but it ended the same. Can you please explain me what kind PP should I choose for my calculation (even if I tried with all of them on your website) and why ?
Here are the output errors
Input and output Urea
One more question: How can I open the file charge-density.dat I know it's binary coded so I tried to open it with XCrysDen. Unfortunately, it crashes all the time.

Thank you for your help
Best regards,


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