Hi Kayahan, I'm not familiar with the upf2casino converter but as far as I know the local channel in the SG-15 pseudopotentials is the "smooth polynomial continuation of the all-electron potential" and not an angular momentum component. I think l_local = -1 in the UPF header is consistent with this.
HTH, Marton Voros -- Materials Science Division Argonne National Laboratory Dear PWSCF Users, I am trying to convert SG-15 pseudopotentials -PP- into CASINO format (a popular Quantum Monte Carlo -QMC- code) using upf2casino.x in Quantum Espresso distribution under /upftools directory. However, the converted pseudopotential seems to get negative values for the local angular momentum channel. I think it is because “l_local" parameter is also set to the same value in the PP_HEADER section of the .UPF file and the conversion script assumes that it is the local channel. Right now I am testing the converted PP assuming that l_local-l_max which means that the maximum angular momentum orbital is actually the local channel. Is there anybody else who has such experience with the PP? What else should I be looking for in order to understand the conversion is right? I would look for some physical properties normally in DFT, but doing them in QMC takes a very long time. Thanks a lot in advance! Best, Kayahan _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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