romanfanta4
romanfanta4
For large supercells, I would recommend not to use Jastrow cutoff values exceeding approximately 10 Å. At distances greater than this, interactions tend to be negligible and make minimal contributions...
I tried it first for the larger system and ended up with the same error as for this smaller system. I did not investigated any further. For full precision, I...
Hi Gani, Thank you very much for your response and the invaluable information provided. I appreciate your suggestion on the modified Stuttgart potential and the attached resource. It's great to...
Dear Ben, Thank you for adding Ru to the list for the upcoming batch of ccECPs; I appreciate your efforts and look forward to any updates you can provide on...
Hello, Do you have any updates regarding this issue?
I’ve tested the updated pseudopotentials (with tweaks in the s, p, and d channels) with QE 7.0, and everything’s working fine. This means the new naming system is ready to...
Sure. I added SCF to the zip file. [scf_and_nscf.zip](https://github.com/user-attachments/files/19438822/scf_and_nscf.zip)
Thank you for the suggestion. I tested the calculation with various plane-wave cutoffs - 100, 200, 300, and 400 Ry. For cutoff values up to 300 Ry, the pw2qmcpack.x converter...
I tried running the conversion on the CPU node on Perlmutter, and it worked. I assume there is an issue with the GPU versions of the QE/converter. Once the new...