Dear Hanghui Chen, hanghui chen wrote: > Dear PWSCF developers, > I just want to follow my previous email. After reading the code > more carefully, I found in the subroutine input.f90 that if tefield = > .true. and nspin > 2, then we have the error message that "LSDA not > available with electric field". However, nspin > 2 or more precisely > speaking nspin = 4 means non-collinear spin-polarized calculation. nspin > = 2 is the standard spin-polarized calculation with magnetization along > z direction.
I think you're right, the error message should be rather: "Noncollinear calculation not available with electric field", but how could you get that message if you wanted to perform spin-polarized, collinear calculations (which corresponds to lsda=.TRUE., internally in the code; why did you write lsda=.FALSE. in your previous mail?) ??? It should show up only when you specify noncolin=.TRUE. > My question is when tefield = .true., can I do spin-polarized > calculation with magnetization along z direction? The error message > "LSDA not available with electric field" seems a little bit confusing to me. If actually it was only a wrong string for the error message (as I think: please someone of the developers which know that part of the code confirm) and the code doesn't stop and complain when you specify tefield=.TRUE. together with nspin=2, I think you can safely use that feature of QE. Regards GS > Thank you very much. > > > Hanghui > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
