S. K. S. wrote: > Dear QE USERS, > > I got the following error in the version 4.2 of QE : > > Running oxygen test... > * generating > * testing > * testing with spin > done > > Generating PAW datasets library > * Be: (16:35:55)... plotting... done > * C: (16:35:56)... plotting... done > * Cl: (16:35:56)...STOP 2 > ld1 failed! Aborting... > > Is there someone else who also has encountered the same error ????? > > the code now makes additional sanity tests and find that there is a risk of producing negative densities ... increase rmatch_augfun= 1.6 similarly for Ge.in increase rmatch_augfun= 2.0 > Does anyone has PAW data for other elements, for instance, Eu or Sm ????? > Is this possible to use ABINIT PAW inside PWSCF ????? > the UPF format of PAW dataset in PWscf is documented. If someone writes a converter from abinit (or any other code) to UPF it should be possible to use them
stefano > With best regards, > Saha SK > R&D Assistant > JNCASR > India > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
