Dear Peter, Was this bug also existing in version 09.2 or earlier?
Thanks, Jianxin On Sep 1, 2010, at 2:44 AM, Peter Blaha wrote: > Unfortunately in the last version (10.1) a severe bug in lapw1c > has been introduced. > It concerns all LDA+U or Hybrid-DFT (or EECE) calculations, where the > density matrix (case.dmatup/dn and case.vorbup/dn) files have non- > zero imaginary > components and there is no inversion symmetry present (files > case.in1c instead of case.in1). > > The fix is relatively easy: > > edit SRC_lapw1/inilpw.f and change the reading of vorb: > > ... > DOUBLE PRECISION PI, E1, E2, RNN > ... > do i=-l,l > do j=-l,l > read(7,*)vorb(jat,l,i,j) ! this line is bad ! > END DO > enddo > > to > ... > DOUBLE PRECISION PI, E1, E2, RNN, rval,cval > ... > do i=-l,l > do j=-l,l > read(7,*) rval,cval > vorb(jat,l,i,j)=cmplx(rval,cval) > END DO > enddo > > The version on the web has also been updated. > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien