PAW+SPIN-ORBIT+UPF

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FrancescoMacheda
Posts: 4
Joined: Mon Mar 21, 2016 12:54 pm

PAW+SPIN-ORBIT+UPF

Post by FrancescoMacheda » Tue May 03, 2016 12:14 pm

Hi everybody,
I urge a clearing: is PAW (+spin-orbit) UPF format readable by ABINIT? I tried to use some of these type of PP's from some library, but they failed to run. Is it PP's problem or ABINIT's?

I urge answers, if possibile (you know, thesis work... :D )

Thanks in advance.

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: PAW+SPIN-ORBIT+UPF

Post by gmatteo » Wed May 25, 2016 6:51 pm

The PAW+UPF files are not readable by abinit.
We support UPF1 for norm-conserving pseudos but PAW+UPF is more difficult to handle.
The internal implementation of the PAW formalism in Abinit differs from the one assumed in the PAW+UPF format and
it's still not clear if one can convert the UPF data into something that Abinit can use.

Note, however, that you can use the PAW JTH table available at

http://www.abinit.org/downloads/PAW2

to perform PAW calculations with/without SOC in Abinit and in all the other PAW codes that support the PAW-XML specifications

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