It is possivble that one_atom_occupation does not work with PAW, I've never tried it. Or maybe it is failing because the orbitals are not in the order you expect. I hope to be able to have a look at it in the future, although it won't be very soon
thank you for sharing your problem! On Wednesday, October 14, 2015 08:39:03 AM Vic Bermudez wrote: > Hello Lorenzo, > > Thank you for your comments. Yes, getting the free-atom energy right is > tricky. Below is a sample input file that, when used with a USPP and not a > PAW PP, gives the correct Zr free-atom energy. I say "correct" because the > correct cohesive energy (i.e., very close to experiment) is then obtained > for the bulk metal. The starting magnetization value comes from the fact > that 12 electrons (2 of which are unpaired in the (3)F ground state) are > treated explicitly, whence starting_magnetization(1) = 2/12 = 0.16667. > This same input file does not work correctly in a PAW calculation, > probably > because of the use of the OCCUPATIONS card. For PAW I was able to get the > correct free-atom energy by removing: > > occupations='from_input', > one_atom_occupations=.TRUE., > starting_magnetization(1)=0.16667 > > and > > OCCUPATIONS > 1 1 1 1 1 1 0 0 0 1 0 0 0 > 1 1 1 1 0 0 0 0 0 1 0 0 0 > > and simply using tot_magnetization=2.0. The resulting free-atom energy is > then very close to that given in Giovanni Cantele's message from earlier > today, and the correct cohesive energy is then obtained. > Hopefully other users will find this helpful. > > Best Wishes, > Vic Bermudez > > Victor M. Bermudez > E-mail: [email protected] > > > ________________ Sample Free-Atom Input File ____________ > > > &CONTROL > calculation='scf', > title='free Zr atom - should give (3)F ground state - using PBE/PAW', > pseudo_dir='/lustre/cmf/scratch/b/bermudez/QE_PP/', > verbosity='high', > wf_collect=.TRUE. > / > > &SYSTEM > ibrav=1, > a=40.0, > nat=1, > ntyp=1, > nbnd=13, > ecutwfc=40.0, > ecutrho=320.0, > nosym=.TRUE., > nspin=2, > occupations='from_input', > one_atom_occupations=.TRUE., > starting_magnetization(1)=0.16667 > / > > &ELECTRONS > electron_maxstep=200, > conv_thr=1.0D-7, > mixing_beta=0.7D0, > mixing_ndim=8, > mixing_mode='plain', > startingwfc='random' > / > > ATOMIC_SPECIES > Zr 91.22 Zr.pbe-spn-kjpaw_psl.0.2.3.UPF {** NOTE ** paw should not be used > here !} > > ATOMIC_POSITIONS angstrom > Zr 0.000 0.000 0.000 > > K_POINTS automatic > 1 1 1 0 0 0 > > OCCUPATIONS > 1 1 1 1 1 1 0 0 0 1 0 0 0 > 1 1 1 1 0 0 0 0 0 1 0 0 0 > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
