relativistic TM potentials

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mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

relativistic TM potentials

Post by mverstra » Thu May 12, 2011 5:58 pm

Hello,

if for the moment you input a relativistic TM potential (pspcod 5) and a default input file, the code will crash with:

psp5in: ERROR -
Pseudopotential input file does not have
angular momenta in order expected for first projection operator.
Values are 0 2
Action : check your pseudopotential input file.

leave_new : decision taken to exit ...



You need to specify at least "nspinor 2" in the input file in order to make it run: as there are 2 projectors per ang mom channel, the reading of the psp file gets messed up. The error message is not clear about this, and it looks like the psp file is wrong...

For HGH this does not happen because for the default nspinor 1 it just reads in the average projectors with scalar relativistic coupling, and throws away the SO coupling (this should probably be mentioned somewhere, lest users believe they have done a calculation with SOC).

possibilities for pspcod 5:
1) the same could be done for relativistic TM as HGH, by averaging the projectors inside abinit (a pain, and I don't know which wf to associate to the averaged potential...)
2) nspinor could be set to 2 forcefully just after the reading of the psp headers (this could get ugly)
3) modify the error message so that the additional possibility of a relativistic TM psp but nspinor 1 in input is mentioned (these are incompatible).

As this is a bug with the potential to confuse users (admittedly very specific ones) I suggest this go into 5.8.1, and I vote for option 3.

ciao

Matthieu
Matthieu Verstraete
University of Liege, Belgium

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: relativistic TM potentials

Post by mverstra » Thu May 12, 2011 6:01 pm

PS: we also need an output line specifying whether a SO correction is being calculated or not! And which one...
Matthieu Verstraete
University of Liege, Belgium

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