[Pw_forum] SG-15 Pseudopotentials local channel

[Marton]

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

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