Author Topic: DFT+U + SOC  (Read 37 times)

0 Members and 1 Guest are viewing this topic.

Online Cyrille

  • Heavy ATK user
  • ***
  • Posts: 62
  • Country: fr
  • Reputation: 0
    • View Profile
DFT+U + SOC
« on: July 12, 2019, 15:13 »
Dear QATK developers

I have a question concerning the use of QATK to perform DFT+U calculations including spin-orbit coupling since I am interested in the magnetic anisotropy (using the MAE study object) of a magnetic system that necessitate a +U treatment.
It seems from the vnl interface that it is not allowed. However I still tried by explictely defining the exchange correlation  in my python script (I alrady did that to perform DFT+U with VdW which is also in principle not allowed):

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = ExchangeCorrelation(
  exchange=PerdewBurkeErnzerhofExchange,
  correlation=PerdewBurkeErnzerhofCorrelation,
  number_of_spins=4,
  hubbard_term=Dual,
  spin_orbit=True,
  )
exchange_correlation._setShortName("None")

However I get the following error message when the code start the calculation that includes SOC:
** Back Engine Exception : The SpinMatrix is NONCOLLINEAR, hence it can only be accessed with ALL_SPIN
** Location of Exception : spinmatrix.h:520

Is there a way to solve this issue?

best
Cyrille

ps: I am using 2019 version.