[Pw_forum] LDA+U and noncollinear spin
Damian A Scherlis Perel
damians at MIT.EDU
Thu May 19 00:30:17 CEST 2005
is the LDA+U method operational for noncollinear
spin calculations in espresso-2.1.3 ?
I thought it is because the subroutine PWNC/vhpsi.f90 has
been modified with respect to PW/vhpsi.f90, but
in my trial runs the code crashes with the message
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Any help will be greatly appreciated.
Department of Materials Science & Engineering
Massachusetts Institute of Technology
damians at mit.edu
617 253 6026
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