Dear All,
I was really happy to find the input file of pseudopotential we need in pseudopotential library. After looking into the file, there is one thing I don't quite understand. For example, the USPP of Bi in pslibrary.0.2.2/us_ps_collection.job ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ &input title='Br', zed=35., rel=$nrel, config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0', iswitch=3, dft='$gfun' / &inputp pseudotype=3, file_pseudopw='Br.$fct-rrkjus.UPF', author='ADC', lloc=2, which_augfun='PSQ', rmatch_augfun=1.6, nlcc=.true., new_core_ps=.true., rcore=1.4, tm=.true. / 5 4S 1 0 2.00 0.00 1.70 1.90 0.0 ... ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ As far as I know, tm=.true. means the pseudopotential is in *Troullier-Martins form. But I guess the intention of this input file is to make USPP in RRKJ form, and I havn't seen many USPP in **Troullier-Martins form. I wonder it is my misunderstanding or a small mistake in the input file. Thank you very much.* -- Jia Chen Graduate Student Dept of Chemistry Princeton University Princeton, NJ 08544 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111117/64d2121e/attachment-0001.htm
